smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=C[C@]2(C)[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@H]1[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000100393451 193913550 /nfs/dbraw/zinc/91/35/50/193913550.db2.gz SKKSYTVULWFXOQ-YYRYUAGGSA-N 0 0 564.252 5.808 10 0 KKAERN O=C(c1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000102759309 193918263 /nfs/dbraw/zinc/91/82/63/193918263.db2.gz AOHVRFRWSVSXNJ-JGCGQSQUSA-N 0 0 601.663 5.302 10 0 KKAERN CN1c2c(ccc3cc4c(cc32)OCO4)-c2ccc3c(c2[C@H]1CC(=O)C[C@@H]1c2c4c(ccc2-c2ccc5cc6c(cc5c2N1C)OCO6)OCO4)OCO3 ZINC000085844973 291950124 /nfs/dbraw/zinc/95/01/24/291950124.db2.gz NIQFOSSBJJDEES-FIRIVFDPSA-N 0 0 720.734 8.273 10 0 biogenic,in-vitro KKAERN CC[C@@H](C)NC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCN(c2ccccc2OC)CC1 ZINC000000742057 551540739 /nfs/dbraw/zinc/54/07/39/551540739.db2.gz JMYUGLIOYFMFNE-OAQYLSRUSA-N 0 0 551.087 5.221 10 0 KKAERN CC[C@H](C)NC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCN(c2ccccc2OC)CC1 ZINC000000742058 551540777 /nfs/dbraw/zinc/54/07/77/551540777.db2.gz JMYUGLIOYFMFNE-NRFANRHFSA-N 0 0 551.087 5.221 10 0 KKAERN Cc1cccc(-n2c(SCc3nc(C(=O)N4CCN(Cc5ccccc5)CC4)cs3)nnc2-c2cccs2)c1 ZINC000000966005 551590589 /nfs/dbraw/zinc/59/05/89/551590589.db2.gz LHXSRUQNMJTIRA-UHFFFAOYSA-N 0 0 572.785 6.011 10 0 KKAERN CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cc(F)cc(F)c1 ZINC000004237043 552452292 /nfs/dbraw/zinc/45/22/92/552452292.db2.gz HNAFLMKFVSJVAH-RUMONJKUSA-N 0 0 563.711 5.062 10 0 biogenic KKAERN COc1ccc(NC(=O)[C@@]2(N(Cc3ccco3)C(C)=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000008748876 553134693 /nfs/dbraw/zinc/13/46/93/553134693.db2.gz CBALLFRGXMRFMC-FSGGQHMVSA-N 0 0 502.611 5.238 10 0 KKAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000009836205 553310771 /nfs/dbraw/zinc/31/07/71/553310771.db2.gz FGTSIBGVNLBEHT-WTKDAVDTSA-N 0 0 506.828 5.241 10 0 KKAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)C[C@@H]1OCc1ccccc1 ZINC000072130327 553641203 /nfs/dbraw/zinc/64/12/03/553641203.db2.gz SRENHNTZHHIUHN-DMKWBFBASA-N 0 0 563.650 5.785 10 0 in-vitro KKAERN c1ccc(CO[C@@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000072130346 553641492 /nfs/dbraw/zinc/64/14/92/553641492.db2.gz GQMVOFUMWKGWCK-NVDDXATDSA-N 0 0 538.640 6.213 10 0 in-vitro KKAERN Fc1ccc(/N=c2\scc(-c3ccc(Cl)cc3Cl)n2-c2ccc(F)c(Cl)c2)cc1Cl ZINC000020435666 553648376 /nfs/dbraw/zinc/64/83/76/553648376.db2.gz WGRYXSKICNVPRT-HFTWOUSFSA-N 0 0 502.200 8.330 10 0 KKAERN Nn1c(CSCc2ccc(Br)cc2)nnc1CSCc1ccc(Br)cc1 ZINC000020457947 553654039 /nfs/dbraw/zinc/65/40/39/553654039.db2.gz KGMODQDRHLTKSD-UHFFFAOYSA-N 0 0 514.312 5.384 10 0 KKAERN C[C@H](CCC[C@H](C)CO)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000077272442 553657030 /nfs/dbraw/zinc/65/70/30/553657030.db2.gz KILKHVPXJRUSKG-WBOJQRNBSA-N 0 0 522.770 7.197 10 0 in-vitro KKAERN O[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077273083 553657252 /nfs/dbraw/zinc/65/72/52/553657252.db2.gz AFHZEIVSXDXEMO-BGSSSCFASA-N 0 0 540.656 5.677 10 0 in-vitro KKAERN O=C(OCc1ccccc1)[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077273099 553657282 /nfs/dbraw/zinc/65/72/82/553657282.db2.gz JGZVCCVFRMQHQJ-MASCNAAOSA-N 0 0 554.639 5.203 10 0 in-vitro KKAERN CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc32)cc1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000077301221 553660921 /nfs/dbraw/zinc/66/09/21/553660921.db2.gz ZUZAUVUCIRBYEE-PMERELPUSA-N 0 0 630.767 5.129 10 0 in-vitro KKAERN CCN(c1ccc(/C=C/c2ccc3ccc(C)cc3[n+]2CCCS(=O)(=O)[O-])cc1)c1ccc(OC)cc1 ZINC000020608691 553678128 /nfs/dbraw/zinc/67/81/28/553678128.db2.gz ADMOFTXFTKJFSY-UHFFFAOYSA-O 0 0 517.671 6.051 10 0 KKAERN CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(CC)CC)cc3)n2Cc2ccccc2)cc1 ZINC000020608631 553678167 /nfs/dbraw/zinc/67/81/67/553678167.db2.gz DFLDWBAGDSNROY-ZIADKAODSA-N 0 0 521.708 5.927 10 0 KKAERN CCCOc1c(Br)cc(Br)cc1C[NH2+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020929861 553704373 /nfs/dbraw/zinc/70/43/73/553704373.db2.gz PFWBCGRWHRMYMY-LJQANCHMSA-N 0 0 510.226 5.267 10 0 KKAERN CCCOc1c(Br)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1Br ZINC000020926943 553704460 /nfs/dbraw/zinc/70/44/60/553704460.db2.gz UDUBNGNICBTHKU-IBGZPJMESA-N 0 0 510.226 5.267 10 0 KKAERN Cc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000095704585 553709189 /nfs/dbraw/zinc/70/91/89/553709189.db2.gz LYHHCTFDOIZLOZ-UHFFFAOYSA-N 0 0 555.118 9.109 10 0 KKAERN Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000095704589 553709242 /nfs/dbraw/zinc/70/92/42/553709242.db2.gz QJMDOEISFDSMPR-UHFFFAOYSA-N 0 0 537.056 7.213 10 0 KKAERN CC1=C2CC[C@@H](C)CC23[C@H]2C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@@H]2C1[C@H]1C(=O)N(Cc2ccc(Cl)cc2)C(=O)[C@@H]13 ZINC000095719262 553709786 /nfs/dbraw/zinc/70/97/86/553709786.db2.gz UWJPLEQJYVJJTL-BTZSKCSWSA-N 0 0 577.508 5.662 10 0 KKAERN Fc1cc(F)cc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@@H]2CCCO2)c1 ZINC000025165501 553804497 /nfs/dbraw/zinc/80/44/97/553804497.db2.gz AHUXYQVZXHJQJY-QHCPKHFHSA-N 0 0 514.601 6.910 10 0 KKAERN O=C([O-])c1ccc2nc(-c3ccccc3)c(-c3ccc(C[NH+]4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1 ZINC000003925808 561686617 /nfs/dbraw/zinc/68/66/17/561686617.db2.gz DNNVPDHNAOWAES-UHFFFAOYSA-N 0 0 555.638 6.142 10 0 KKAERN CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1 ZINC000003928372 561687005 /nfs/dbraw/zinc/68/70/05/561687005.db2.gz RVCSRPVACXMJEL-BHVANESWSA-N 0 0 593.816 7.951 10 0 in-vitro KKAERN COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC ZINC000003945332 561689903 /nfs/dbraw/zinc/68/99/03/561689903.db2.gz CGVWPQOFHSAKRR-NDEPHWFRSA-N 0 0 603.716 5.024 10 0 world KKAERN CN(Cc1ccccc1)C(=O)c1ccc2c(c1)nc(SCc1cccc(Cl)c1)n(-c1ccccc1)c2=O ZINC000033356532 553942274 /nfs/dbraw/zinc/94/22/74/553942274.db2.gz VLKZZOGGQVNNDN-UHFFFAOYSA-N 0 0 526.061 6.604 10 0 KKAERN CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)NCCc1ccccn1 ZINC000034686665 553988343 /nfs/dbraw/zinc/98/83/43/553988343.db2.gz ORUJPCHJZJAEGI-IGYGKHONSA-N 0 0 513.682 5.427 10 0 KKAERN COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(F)cc3)nc3cc(-c4ccccc4)nn32)cc1OC ZINC000034833821 554018297 /nfs/dbraw/zinc/01/82/97/554018297.db2.gz REPGAGDUFNWTTQ-UHFFFAOYSA-N 0 0 510.569 5.534 10 0 KKAERN Cc1ccn2c(c1)nc(-c1ccc(OC(=O)c3cccc(Br)c3)cc1)c2NC1CCCCC1 ZINC000035703035 554064454 /nfs/dbraw/zinc/06/44/54/554064454.db2.gz IQODSNIWLYSDMZ-UHFFFAOYSA-N 0 0 504.428 7.036 10 0 KKAERN CCCN1C(=O)N[C@@H](c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)C(C(=O)OCC)=C1C ZINC000035712023 554066845 /nfs/dbraw/zinc/06/68/45/554066845.db2.gz OUBVVMSYZACCQU-NRFANRHFSA-N 0 0 505.402 5.951 10 0 KKAERN O=C(Nc1cccc(F)c1)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1 ZINC000035723024 554067437 /nfs/dbraw/zinc/06/74/37/554067437.db2.gz RIRPYLJOEJMGHT-UHFFFAOYSA-N 0 0 508.597 6.005 10 0 KKAERN CCn1cc([C@@H](CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21 ZINC000035872235 554086478 /nfs/dbraw/zinc/08/64/78/554086478.db2.gz JOWPFCXEIVTIIV-MFMCTBQISA-N 0 0 516.641 7.012 10 0 KKAERN CCC(C)(C)c1ccc2c(c1)N(Cc1ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)o1)C(=O)CO2 ZINC000098016584 554102379 /nfs/dbraw/zinc/10/23/79/554102379.db2.gz GSNKRVUTIWYPTP-UHFFFAOYSA-N 0 0 555.597 5.874 10 0 KKAERN CCN(C)C(=O)c1ccc(Nc2c(Oc3cccc(C(C)C)c3)cnn(-c3ccc(OC)cc3)c2=O)cc1 ZINC000036094147 554178181 /nfs/dbraw/zinc/17/81/81/554178181.db2.gz LJASMUWEHTUMON-UHFFFAOYSA-N 0 0 512.610 5.992 10 0 KKAERN CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)c1ccccc1 ZINC000036116132 554180651 /nfs/dbraw/zinc/18/06/51/554180651.db2.gz PORSUJBVUANNMQ-CJFMBICVSA-N 0 0 511.087 6.156 10 0 KKAERN O=C1C[C@@H](c2ccc(Oc3ccc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)cc3O)cc2)Oc2cc(O)cc(O)c21 ZINC000100058895 554197595 /nfs/dbraw/zinc/19/75/95/554197595.db2.gz HOVIEZYIZNUFMJ-UIOOFZCWSA-N 0 0 542.496 5.420 10 0 KKAERN CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1-c1ccccc1[PH+](C1CCCCC1)C1CCCCC1 ZINC000038246733 554274743 /nfs/dbraw/zinc/27/47/43/554274743.db2.gz IOYMFPOKDDHHNP-UHFFFAOYSA-N 0 0 514.712 8.620 10 0 KKAERN Cc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccc(Br)cc5)cc4)c(=O)n3n2)cc1 ZINC000048513408 554321845 /nfs/dbraw/zinc/32/18/45/554321845.db2.gz UDZGACCHPVCMCN-HYARGMPZSA-N 0 0 504.409 5.016 10 0 KKAERN COc1c(Br)cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1Br ZINC000048534029 554322280 /nfs/dbraw/zinc/32/22/80/554322280.db2.gz IUWKZTNNBCNKMB-INIZCTEOSA-N 0 0 510.226 5.356 10 0 KKAERN CC1=C[C@@]2(C)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3[C@@H]1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000100393448 554367961 /nfs/dbraw/zinc/36/79/61/554367961.db2.gz SKKSYTVULWFXOQ-VEAIQGIWSA-N 0 0 564.252 5.808 10 0 KKAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C[C@H]1C ZINC000059525749 554406430 /nfs/dbraw/zinc/40/64/30/554406430.db2.gz ZPSOLCVMTMSZGQ-XHCCPWGMSA-N 0 0 602.982 5.496 10 0 KKAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C[C@@H]1C ZINC000059525745 554406480 /nfs/dbraw/zinc/40/64/80/554406480.db2.gz ZPSOLCVMTMSZGQ-PPHZAIPVSA-N 0 0 602.982 5.496 10 0 KKAERN CCOC(=O)c1ccc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCC[C@H](OCOC)C2)cc1OCC ZINC000065742925 554527338 /nfs/dbraw/zinc/52/73/38/554527338.db2.gz SGGIFJXVFAMIEC-RPLLCQBOSA-N 0 0 540.701 5.297 10 0 in-vitro KKAERN CCOC(=O)/C=C1\CN([C@H](C(=O)C2CC2)c2ccccc2F)CC[C@@H]1SCC(=O)c1cccc(OC)c1 ZINC000065748580 554527475 /nfs/dbraw/zinc/52/74/75/554527475.db2.gz XZHWGYGCTBUHAD-LDZSVGSDSA-N 0 0 525.642 5.034 10 0 in-vitro KKAERN O=C(NCCc1cccc(F)c1)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1C(F)(F)F ZINC000101415816 554764664 /nfs/dbraw/zinc/76/46/64/554764664.db2.gz ZWKDFALXLXXOCB-OFVILXPXSA-N 0 0 542.602 5.815 10 0 KKAERN CCc1ccc(CNc2cnc3c(c2)c(NC(=O)[C@H]2CCOC2)c(C(=O)OC)n3CCCc2ccccc2)cc1 ZINC000102162443 554890146 /nfs/dbraw/zinc/89/01/46/554890146.db2.gz PMQUYBAQGQVICK-VWLOTQADSA-N 0 0 540.664 5.605 10 0 KKAERN Cc1ccc(S(=O)(=O)N2CCCN(c3nc(CC(C)C)nc4onc(-c5cccc(C(F)(F)F)c5)c43)CC2)cc1 ZINC000102204227 554896016 /nfs/dbraw/zinc/89/60/16/554896016.db2.gz OWJXNCNHHLWBOP-UHFFFAOYSA-N 0 0 573.641 5.712 10 0 KKAERN COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)C1(c2ccc(Cl)cc2)CC1 ZINC000102223766 554899514 /nfs/dbraw/zinc/89/95/14/554899514.db2.gz FYYHFNVLGPSFCG-UHFFFAOYSA-N 0 0 535.065 6.442 10 0 KKAERN COc1cc(OC)c(NC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NC(=O)c3cccnc3)c2)cc1Cl ZINC000102725584 555021514 /nfs/dbraw/zinc/02/15/14/555021514.db2.gz UEYKMSXOXDJTTF-KNQAVFIVSA-N 0 0 600.075 5.042 10 0 KKAERN O=C(CN(C1CC1)S(=O)(=O)c1ccc2ccccc2c1)N(CCc1c[nH]c2ccccc12)Cc1ccccc1 ZINC000102765376 555054630 /nfs/dbraw/zinc/05/46/30/555054630.db2.gz UIOYRTUFGRIUEL-UHFFFAOYSA-N 0 0 537.685 5.746 10 0 KKAERN COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000103065000 555245689 /nfs/dbraw/zinc/24/56/89/555245689.db2.gz LMRNGUXYQPSMTG-UHFFFAOYSA-N 0 0 606.472 6.854 10 0 KKAERN COCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C(C)C)cc1)C(=O)C(c1ccccc1)c1ccccc1 ZINC000103077021 555255798 /nfs/dbraw/zinc/25/57/98/555255798.db2.gz CUMYAMSSIOEDAX-UUWRZZSWSA-N 0 0 549.715 5.850 10 0 KKAERN CCOC(=O)CCCCCC(=O)N1CCc2c3cc(OC)ccc3[nH]c2[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000103109667 555284781 /nfs/dbraw/zinc/28/47/81/555284781.db2.gz VFAKHHJGFWHISX-UMSFTDKQSA-N 0 0 554.687 6.743 10 0 KKAERN COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCC(C)CC2)C(=O)CS[C@H]3c2ccccc2C)cc1 ZINC000103179960 555328798 /nfs/dbraw/zinc/32/87/98/555328798.db2.gz PACUOENBUWOPNZ-XIFFEERXSA-N 0 0 580.754 6.284 10 0 KKAERN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1cccc(Cl)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000103194815 555334605 /nfs/dbraw/zinc/33/46/05/555334605.db2.gz PGRLDERGMXKPRB-MUUNZHRXSA-N 0 0 567.011 7.528 10 0 KKAERN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(Br)c1 ZINC000103219414 555340808 /nfs/dbraw/zinc/34/08/08/555340808.db2.gz UYFPSMOIVNVUSZ-FQEVSTJZSA-N 0 0 541.858 5.601 10 0 KKAERN O=C(Nc1ccc([C@H]2OC(=O)N(Cc3ccc(F)cc3)[C@H]2C(=O)NCCc2ccccn2)cc1)c1ccc(F)cc1 ZINC000103323770 555359002 /nfs/dbraw/zinc/35/90/02/555359002.db2.gz QFWYULFWVMNCQT-VSGBNLITSA-N 0 0 556.569 5.033 10 0 KKAERN Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2CN2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 ZINC000103436223 555418224 /nfs/dbraw/zinc/41/82/24/555418224.db2.gz NXOZCJIOOZNEFK-UHFFFAOYSA-N 0 0 578.160 8.103 10 0 KKAERN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CCN(Cc3ccccc3)CC2)C1 ZINC000103533531 555433716 /nfs/dbraw/zinc/43/37/16/555433716.db2.gz FQRTZBJBRVWNMH-JOCHJYFZSA-N 0 0 550.168 6.763 10 0 KKAERN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)N2CCN(Cc3ccccc3)CC2)C1 ZINC000103533535 555433746 /nfs/dbraw/zinc/43/37/46/555433746.db2.gz FQRTZBJBRVWNMH-QFIPXVFZSA-N 0 0 550.168 6.763 10 0 KKAERN Cc1ccccc1C(=O)Nc1cccc(-c2cc(-c3cccc(NC(=O)c4ccccc4C)c3)nc(-c3ccccc3)n2)c1 ZINC000103562187 555449557 /nfs/dbraw/zinc/44/95/57/555449557.db2.gz ITECTEJCDKWUKW-UHFFFAOYSA-N 0 0 574.684 8.599 10 0 KKAERN C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1 ZINC000103585245 555451887 /nfs/dbraw/zinc/45/18/87/555451887.db2.gz ZZSXIEOXTWLGDZ-AWEZNQCLSA-N 0 0 524.470 6.471 10 0 KKAERN CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCNC(=O)OC(C)(C)C)cc1 ZINC000028823390 561967988 /nfs/dbraw/zinc/96/79/88/561967988.db2.gz RFFNBJUWAPQMDZ-UHFFFAOYSA-N 0 0 591.797 7.432 10 0 KKAERN C[C@@H](CC(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@@H](C)c1nccs1)C(Cl)(Cl)Cl ZINC000028871038 561974235 /nfs/dbraw/zinc/97/42/35/561974235.db2.gz BFVRAKVNXYQMID-BJDJZHNGSA-N 0 0 546.175 5.940 10 0 in-vivo KKAERN Cc1cc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2n1 ZINC000033865157 562037726 /nfs/dbraw/zinc/03/77/26/562037726.db2.gz CZYHKIBSWVAMQG-UHFFFAOYSA-N 0 0 501.030 5.919 10 0 KKAERN CCCCCCN(C(=O)COc1ccccc1)[C@H](CC)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000035072215 562044586 /nfs/dbraw/zinc/04/45/86/562044586.db2.gz QXYKSNFHPRBRDO-MUUNZHRXSA-N 0 0 532.084 6.978 10 0 KKAERN O=C(Cc1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1 ZINC000072121232 562724194 /nfs/dbraw/zinc/72/41/94/562724194.db2.gz DDEBRCWQIKSIRE-VEBGFUQOSA-N 0 0 640.784 6.201 10 0 KKAERN O=C(Nc1cnccn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000095540258 562755618 /nfs/dbraw/zinc/75/56/18/562755618.db2.gz JIICMIOQFYIENG-JFDQHVTASA-N 0 0 748.844 5.153 10 0 KKAERN CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1 ZINC000103233637 562818487 /nfs/dbraw/zinc/81/84/87/562818487.db2.gz PDIFKINHSRCGJM-UHFFFAOYSA-N 0 0 558.508 6.928 10 0 KKAERN COc1cc(Br)c(/C=C2\SC(=O)N([C@@H](C(=O)C3CC3)c3ccccc3F)C2=O)cc1O ZINC000103264252 562821955 /nfs/dbraw/zinc/82/19/55/562821955.db2.gz OIOPMQUIMSOHQZ-PMEBHBLGSA-N 0 0 506.349 5.059 10 0 KKAERN Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C1 ZINC000105059900 571390536 /nfs/dbraw/zinc/39/05/36/571390536.db2.gz WLDJEQBSLLTGRL-PPHZAIPVSA-N 0 0 542.532 5.684 10 0 KKAERN CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(Cc1cnc3ccccc3c1)CC2=O ZINC000107429124 571420103 /nfs/dbraw/zinc/42/01/03/571420103.db2.gz LEUAHYHASIQBQU-SMCANUKXSA-N 0 0 605.783 5.361 10 0 KKAERN c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1 ZINC000113177301 571438548 /nfs/dbraw/zinc/43/85/48/571438548.db2.gz SDHNJSIZTIODFW-UHFFFAOYSA-N 0 0 514.653 10.249 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C)(C)Br)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920954 571445948 /nfs/dbraw/zinc/44/59/48/571445948.db2.gz UQWIAMMHLWDTPY-AMFDIKTBSA-N 0 0 535.651 9.113 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921109 571446035 /nfs/dbraw/zinc/44/60/35/571446035.db2.gz TWQKFXYIPLCXKF-DDUCXZSPSA-N 0 0 548.896 10.156 10 0 KKAERN CC[C@@H](C)COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921057 571446067 /nfs/dbraw/zinc/44/60/67/571446067.db2.gz BNCZLSHZKVRXSH-BFIIICBISA-N 0 0 500.808 9.596 10 0 KKAERN CC[C@H](C)COC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921058 571446094 /nfs/dbraw/zinc/44/60/94/571446094.db2.gz BNCZLSHZKVRXSH-FOZHZMHQSA-N 0 0 500.808 9.596 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921164 571446192 /nfs/dbraw/zinc/44/61/92/571446192.db2.gz RMTOZRKEZPPZRR-LLHZKFLPSA-N 0 0 506.771 9.612 10 0 KKAERN O=Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C=O)cc4)cc3)cc2)cc1 ZINC000142890980 571456172 /nfs/dbraw/zinc/45/61/72/571456172.db2.gz DMVJDNDXIBORDT-UHFFFAOYSA-N 0 0 544.654 9.918 10 0 KKAERN CCCCCCOc1ccc(OCCOc2ccccc2/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000150342583 571458703 /nfs/dbraw/zinc/45/87/03/571458703.db2.gz SXJOJODOIDJGDQ-MJLNMROFSA-N 0 0 675.247 6.869 10 0 KKAERN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4cn(Cc5ccc(Cl)c(Cl)c5)c5ccccc45)c(=O)n32)cc1OC ZINC000150345177 571459855 /nfs/dbraw/zinc/45/98/55/571459855.db2.gz IRRYFMAHDKYNPQ-GJYAXXTQSA-N 0 0 723.682 7.509 10 0 KKAERN CCn1c(Sc2c(=O)n(CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)c3ccc(Cl)cc3c2-c2ccccc2)nnc1-c1ccncc1 ZINC000150345654 571460035 /nfs/dbraw/zinc/46/00/35/571460035.db2.gz CUAXRGBEBWLAPS-UHFFFAOYSA-N 0 0 740.314 9.370 10 0 KKAERN O=C(CN1C(=O)c2ccccc2C1=O)N(Cc1ccccc1)[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000150346527 571460500 /nfs/dbraw/zinc/46/05/00/571460500.db2.gz DSTYXJWDSFRTJG-RGYWEQQDSA-N 0 0 682.821 5.741 10 0 KKAERN COc1ccc(NC(=O)[C@@]2(N(Cc3ccco3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000150346569 571460632 /nfs/dbraw/zinc/46/06/32/571460632.db2.gz HCTWVBBLEKIBSP-VUHQHAHBSA-N 0 0 647.728 5.514 10 0 KKAERN Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cnc4c3ncn(C)c4=S)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000150347217 571460745 /nfs/dbraw/zinc/46/07/45/571460745.db2.gz DANWQZWOTBYLKC-CLWAWUJFSA-N 0 0 652.729 5.630 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CCOc4ccc(C)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000150347927 571460978 /nfs/dbraw/zinc/46/09/78/571460978.db2.gz KDUMXSRUTLVSJU-JBDWOJPXSA-N 0 0 699.829 6.295 10 0 KKAERN O=C(CCCCCCCCCCC(=O)Nc1ccccc1I)Nc1ccccc1I ZINC000150362034 571464016 /nfs/dbraw/zinc/46/40/16/571464016.db2.gz RGQGVOZATBMCFY-UHFFFAOYSA-N 0 0 632.324 7.374 10 0 KKAERN CSc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)-c3cc(-c5[nH]c(-c6ccc(SC)cc6)nc5-c5ccccc5)ccc3C4=O)[nH]2)cc1 ZINC000150362932 571464096 /nfs/dbraw/zinc/46/40/96/571464096.db2.gz UNMMUJUTAVSSDV-UHFFFAOYSA-N 0 0 708.912 11.790 10 0 KKAERN CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150416446 571485768 /nfs/dbraw/zinc/48/57/68/571485768.db2.gz NBIUECYXUOCOSU-CONSDPRKSA-N 0 0 675.779 5.338 10 0 KKAERN O=C(c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2cccc(C(F)(F)F)c2)n1)N(CCc1ccccc1)Cc1ccccc1 ZINC000150461635 571506584 /nfs/dbraw/zinc/50/65/84/571506584.db2.gz DIKOZLRWJHABKN-UHFFFAOYSA-N 0 0 643.731 7.978 10 0 KKAERN c1cc(-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)s4)cc3)c3ccc(-c4ccc(-c5ccccc5)s4)cc3)cc2)sc1-c1ccccc1 ZINC000164616431 571550226 /nfs/dbraw/zinc/55/02/26/571550226.db2.gz UJZRJDHTDMTGAP-UHFFFAOYSA-N 0 0 720.000 15.343 10 0 KKAERN Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000169680873 571557171 /nfs/dbraw/zinc/55/71/71/571557171.db2.gz XNBUPFOVFSCFRH-UZTOHYMASA-N 0 0 542.532 5.684 10 0 KKAERN CC1=CC2(C)[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3C1[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000215706023 571584942 /nfs/dbraw/zinc/58/49/42/571584942.db2.gz SKKSYTVULWFXOQ-JQCALEGGSA-N 0 0 564.252 5.808 10 0 KKAERN CC1=Cc2c(cccc2-c2cc(-c3cccc4c5ccccc5[nH]c43)cc(-c3cccc4c5ccccc5[nH]c43)c2)C1 ZINC000261507393 572112830 /nfs/dbraw/zinc/11/28/30/572112830.db2.gz HZSDQQKNGHRIJL-UHFFFAOYSA-N 0 0 536.678 10.916 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1 ZINC000407987031 572156301 /nfs/dbraw/zinc/15/63/01/572156301.db2.gz RAPFOZGIGRNWEG-QTQCUFQHSA-N 0 0 594.780 9.719 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1cccc2c1OCO2 ZINC000407986882 572156488 /nfs/dbraw/zinc/15/64/88/572156488.db2.gz OLVSZADYJVTJMU-XVGJSYJGSA-N 0 0 508.636 7.554 10 0 KKAERN Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cnc4c3ncn(C)c4=S)[C@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000253495421 572291638 /nfs/dbraw/zinc/29/16/38/572291638.db2.gz DANWQZWOTBYLKC-RIOMWJCISA-N 0 0 652.729 5.630 10 0 KKAERN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C5(C)COC(c6ccccc6)OC5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253537430 572300110 /nfs/dbraw/zinc/30/01/10/572300110.db2.gz YDRTYBGGZODHJY-KEYKDIEGSA-N 0 0 590.889 9.692 10 0 KKAERN CC(C)(C)c1ccc(/C=C2\N=C(SCC(=O)Nc3ccccc3OC(F)(F)F)N(c3ccccc3)C2=O)cc1 ZINC000254764763 572303521 /nfs/dbraw/zinc/30/35/21/572303521.db2.gz OGEZBYNIGOSHTJ-QJOMJCCJSA-N 0 0 553.606 6.998 10 0 KKAERN O=C(CSC1=N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1)Nc1ccccc1OC(F)(F)F ZINC000254924632 572303942 /nfs/dbraw/zinc/30/39/42/572303942.db2.gz UJJNFSZLUJWPAA-DIBXZPPDSA-N 0 0 603.622 7.280 10 0 KKAERN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[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]32)C1 ZINC000257362236 572322290 /nfs/dbraw/zinc/32/22/90/572322290.db2.gz VMOZFSWFUBLCNN-YBNWNXJCSA-N 0 0 512.775 7.845 10 0 KKAERN CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OO ZINC000118743000 717150243 /nfs/dbraw/zinc/15/02/43/717150243.db2.gz ZHRCEQIPFGIILO-XMMPIXPASA-O 0 0 526.672 6.099 10 0 KKAERN CC(C)(O)[C@@H](COc1c2occc2cc2ccc(=O)oc21)OC(C)(C)[C@H](O)COc1c2occc2cc2ccc(=O)oc21 ZINC000085838277 291907716 /nfs/dbraw/zinc/90/77/16/291907716.db2.gz OIZNBPDWHFCLKY-FGZHOGPDSA-N 0 0 590.581 5.145 10 0 biogenic KKAERN CC(C)(C)C1CCC2(CC1)CCN(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1 ZINC000006718454 551089955 /nfs/dbraw/zinc/08/99/55/551089955.db2.gz FVDONABKZHMTCY-UHFFFAOYSA-N 0 0 585.631 6.158 10 0 KKAERN Cc1ccccc1NC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@@H]2CCCO2)c1 ZINC000000751450 551541562 /nfs/dbraw/zinc/54/15/62/551541562.db2.gz ZNRYCBYPGYRGOE-MHZLTWQESA-N 0 0 526.681 6.007 10 0 KKAERN Cc1c(-c2nc3ccccc3c(=O)[nH]2)sc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)c12 ZINC000002264259 551804070 /nfs/dbraw/zinc/80/40/70/551804070.db2.gz KNBCSFFUFNVLBC-UHFFFAOYSA-N 0 0 530.657 5.897 10 0 KKAERN COC(=O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc43)cc2)cc1 ZINC000002579319 552130784 /nfs/dbraw/zinc/13/07/84/552130784.db2.gz DWMCEGYFCWFKSF-DHUJRADRSA-N 0 0 538.643 8.521 10 0 KKAERN CCOC(=O)c1c(C)c(C)n(Cc2ccccc2)c1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003126932 552291935 /nfs/dbraw/zinc/29/19/35/552291935.db2.gz KQBURBCIDAEBMS-UHFFFAOYSA-N 0 0 512.450 6.620 10 0 KKAERN CC1(C)[C@@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003171932 552299386 /nfs/dbraw/zinc/29/93/86/552299386.db2.gz QAKIEULTUAVISD-ZMZPIMSZSA-N 0 0 504.245 6.658 10 0 KKAERN COc1ccc([C@H](NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000003467989 552389982 /nfs/dbraw/zinc/38/99/82/552389982.db2.gz CCYMHVIDKRZEEX-MUUNZHRXSA-N 0 0 565.489 5.559 10 0 KKAERN O=C1S/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)C(=O)N1c1cccc(Cl)c1 ZINC000003765761 552414235 /nfs/dbraw/zinc/41/42/35/552414235.db2.gz HDESUQVNVDHYHD-NHDPSOOVSA-N 0 0 535.246 7.576 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@]2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)Cc3ccccc3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(C)c1 ZINC000008748828 553134717 /nfs/dbraw/zinc/13/47/17/553134717.db2.gz DCYBYKXXESQRCL-ZKMHDOBJSA-N 0 0 638.774 8.795 10 0 KKAERN COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccc(Br)cc2)cc1OC ZINC000008927033 553191651 /nfs/dbraw/zinc/19/16/51/553191651.db2.gz LQLIGJYQUREHSV-OAQYLSRUSA-N 0 0 516.233 6.585 10 0 KKAERN COc1cc(Br)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1 ZINC000010475455 553337222 /nfs/dbraw/zinc/33/72/22/553337222.db2.gz QLHQLSMJJBRFIJ-QHCPKHFHSA-N 0 0 509.400 5.304 10 0 KKAERN COc1cc(Br)cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1 ZINC000010475456 553337275 /nfs/dbraw/zinc/33/72/75/553337275.db2.gz QLHQLSMJJBRFIJ-HSZRJFAPSA-N 0 0 509.400 5.304 10 0 KKAERN COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@H]1CCCO1)C(=O)c1ccccc1F ZINC000011913252 553349125 /nfs/dbraw/zinc/34/91/25/553349125.db2.gz OLGIXHCRRQKWGV-OAQYLSRUSA-N 0 0 530.596 5.888 10 0 KKAERN O=S(=O)(NCc1nnc(SCC2CCCCC2)n1-c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1 ZINC000011982098 553349795 /nfs/dbraw/zinc/34/97/95/553349795.db2.gz XQOHLQIZVOVJFZ-UHFFFAOYSA-N 0 0 544.596 5.456 10 0 KKAERN COc1cccc(-c2nc3cc(SC)ccc3cc2CN(Cc2ccco2)C(=O)c2csc(C)n2)c1 ZINC000012243037 553354803 /nfs/dbraw/zinc/35/48/03/553354803.db2.gz ISXRLRNKLBUVTI-UHFFFAOYSA-N 0 0 515.660 6.833 10 0 KKAERN CCC(CC)C(=O)N(Cc1cc2cc(OC)c(OC)cc2nc1-c1cccc(OC)c1)C[C@@H]1CCCO1 ZINC000014975917 553523224 /nfs/dbraw/zinc/52/32/24/553523224.db2.gz MCURUXCXNMSJIY-VWLOTQADSA-N 0 0 506.643 5.871 10 0 KKAERN CCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)S(=O)(=O)c1cccc2ccccc21 ZINC000016490012 553566413 /nfs/dbraw/zinc/56/64/13/553566413.db2.gz HNBUEZHWRFZBNY-MUUNZHRXSA-N 0 0 504.677 5.476 10 0 KKAERN O=C(Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)c1c(F)c(F)c(F)c(F)c1F ZINC000071788511 553639496 /nfs/dbraw/zinc/63/94/96/553639496.db2.gz FYJIVERLQNDSOW-UHFFFAOYSA-N 0 0 541.384 5.614 10 0 KKAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000072130321 553641147 /nfs/dbraw/zinc/64/11/47/553641147.db2.gz MOIKJQYGONYODK-NKSXWVTKSA-N 0 0 577.633 5.293 10 0 in-vitro KKAERN O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000072130333 553641232 /nfs/dbraw/zinc/64/12/32/553641232.db2.gz ZLDYVNVBKUGYMR-QSJQVZHSSA-N 0 0 715.824 7.144 10 0 in-vitro KKAERN CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)OC(C)(C)C ZINC000072130569 553642082 /nfs/dbraw/zinc/64/20/82/553642082.db2.gz HVKKHGCWOGFSJL-UHFFFAOYSA-N 0 0 624.878 5.235 10 0 in-vitro KKAERN CCCCC[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1COCc1ccccc1)C(C)C ZINC000072131176 553642616 /nfs/dbraw/zinc/64/26/16/553642616.db2.gz UAKVQDJESYHMIP-HZFRXHCASA-N 0 0 565.755 5.170 10 0 in-vitro KKAERN C[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000072132645 553643672 /nfs/dbraw/zinc/64/36/72/553643672.db2.gz RLJCRSFLYYQNAK-RRHBUYIDSA-N 0 0 580.589 5.265 10 0 in-vitro KKAERN O[C@@]1(COCc2ccccc2)C=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000072132724 553643916 /nfs/dbraw/zinc/64/39/16/553643916.db2.gz QGFJZDWENNMPQU-HDBFZYDSSA-N 0 0 536.668 6.260 10 0 in-vitro KKAERN Cc1ccc(C(=O)O[C@@H]2CO[C@H]3CO[C@H](Cc4ccccc4)O[C@H]3[C@@H]2OC(=S)Oc2ccc(Cl)cc2Cl)cc1 ZINC000077271628 553656330 /nfs/dbraw/zinc/65/63/30/553656330.db2.gz HUNPVSDJTGKUBR-XQDVFQCSSA-N 0 0 589.493 5.959 10 0 in-vitro KKAERN C[C@@H]1O[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000077273118 553657304 /nfs/dbraw/zinc/65/73/04/553657304.db2.gz WFDBDGICTJECRL-IZRHZDICSA-N 0 0 524.657 6.704 10 0 in-vitro KKAERN CC1(C)O[C@H]2[C@H](O1)[C@@H](OCc1ccccc1)[C@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](O)[C@H]2OCc1ccccc1 ZINC000077301436 553661376 /nfs/dbraw/zinc/66/13/76/553661376.db2.gz JNIBXLVXNSFJDK-DBQINKLKSA-N 0 0 642.792 7.429 10 0 in-vitro KKAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12 ZINC000077303565 553662002 /nfs/dbraw/zinc/66/20/02/553662002.db2.gz IIEVGBKLACWRLP-FDAVVIOJSA-N 0 0 634.637 5.771 10 0 in-vitro KKAERN N=C(O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl ZINC000077313446 553664781 /nfs/dbraw/zinc/66/47/81/553664781.db2.gz LMICALCPRSCSMO-BWNLSPMZSA-N 0 0 685.044 8.048 10 0 in-vitro KKAERN CCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCC)c3ccccc3n2)nc2ccccc21 ZINC000020582417 553676339 /nfs/dbraw/zinc/67/63/39/553676339.db2.gz GDMLTLSEMXDFQS-UHFFFAOYSA-N 0 0 512.650 7.924 10 0 KKAERN CCCOc1c(Br)cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1Br ZINC000020926949 553704340 /nfs/dbraw/zinc/70/43/40/553704340.db2.gz UDUBNGNICBTHKU-LJQANCHMSA-N 0 0 510.226 5.267 10 0 KKAERN Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000095704587 553709151 /nfs/dbraw/zinc/70/91/51/553709151.db2.gz QCYAARGAZAZISP-UHFFFAOYSA-N 0 0 547.017 8.461 10 0 KKAERN CC[C@H](C(=O)N1CCN(C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023437037 553777075 /nfs/dbraw/zinc/77/70/75/553777075.db2.gz BYRSCXBEPCYZPP-RBJSKKJNSA-N 0 0 513.028 6.214 10 0 KKAERN CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1 ZINC000028566064 553842799 /nfs/dbraw/zinc/84/27/99/553842799.db2.gz VPDHCRDNIQTCFU-UHFFFAOYSA-N 0 0 616.977 6.113 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(N5C(=O)c6ccc(Cl)cc6C5=O)c(C)c4)C3)c21 ZINC000033356039 553938187 /nfs/dbraw/zinc/93/81/87/553938187.db2.gz GIGALNOHPYMMPW-HXUWFJFHSA-N 0 0 714.038 5.550 10 0 KKAERN CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(C)c1 ZINC000033655622 553966224 /nfs/dbraw/zinc/96/62/24/553966224.db2.gz WPVBVRBRMKKNBK-NOTUOJBMSA-N 0 0 508.043 5.846 10 0 KKAERN Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)C)o1 ZINC000033695444 553968405 /nfs/dbraw/zinc/96/84/05/553968405.db2.gz CYTGCIUOWLBRRW-UHFFFAOYSA-N 0 0 517.409 5.703 10 0 KKAERN O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000013981870 561736036 /nfs/dbraw/zinc/73/60/36/561736036.db2.gz XFSFFWVLTGHLIO-UHFFFAOYSA-N 0 0 515.660 5.001 10 0 KKAERN COc1cc(OC)cc(C(=O)Nc2cccc(-c3cc4c(o3)CCN(C(=O)c3ccc(F)cc3)C4)c2)c1 ZINC000035820244 554079135 /nfs/dbraw/zinc/07/91/35/554079135.db2.gz XLHPZEXJDBVYIF-UHFFFAOYSA-N 0 0 500.526 5.554 10 0 KKAERN Cc1cccc([C@@H]2SCC(=O)N(CC(=O)NCc3ccco3)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2C)c1 ZINC000098012407 554090680 /nfs/dbraw/zinc/09/06/80/554090680.db2.gz RVXAOWQBQAECDQ-LJAQVGFWSA-N 0 0 556.732 6.174 10 0 KKAERN Cc1cc(C)c(S(=O)(=O)N(CCc2csc3nc(-c4ccc5ccccc5c4)cn23)Cc2ccccc2)c(C)c1 ZINC000098016589 554102380 /nfs/dbraw/zinc/10/23/80/554102380.db2.gz LSIYAFVRBJQIJG-UHFFFAOYSA-N 0 0 565.764 7.575 10 0 KKAERN COCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000098017760 554110311 /nfs/dbraw/zinc/11/03/11/554110311.db2.gz URFNKNRXNRPACZ-MHZLTWQESA-N 0 0 561.169 5.528 10 0 KKAERN CC(C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 ZINC000098019670 554113958 /nfs/dbraw/zinc/11/39/58/554113958.db2.gz DLVUXBDBWXGZFB-SANMLTNESA-N 0 0 533.546 6.558 10 0 KKAERN O=C(NCc1ccccc1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc3c(c2)OCO3)n1 ZINC000036065663 554164907 /nfs/dbraw/zinc/16/49/07/554164907.db2.gz AEQVZSBOKJTIMX-UHFFFAOYSA-N 0 0 508.578 5.060 10 0 KKAERN COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)c2=O)c1F ZINC000100031195 554185707 /nfs/dbraw/zinc/18/57/07/554185707.db2.gz OIHVGMJEFOZEGR-RUZDIDTESA-N 0 0 595.618 5.726 10 0 KKAERN CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccc(C)cc1 ZINC000036121155 554190736 /nfs/dbraw/zinc/19/07/36/554190736.db2.gz RGKRINPUUHJLHE-FQRUVTKNSA-N 0 0 508.659 5.889 10 0 KKAERN CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1ccc(C)cc1 ZINC000036121154 554190742 /nfs/dbraw/zinc/19/07/42/554190742.db2.gz RGKRINPUUHJLHE-FNZWTVRRSA-N 0 0 508.659 5.889 10 0 KKAERN CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C(=O)c1ccc(C)cc1 ZINC000036121153 554190801 /nfs/dbraw/zinc/19/08/01/554190801.db2.gz RGKRINPUUHJLHE-IBVKSMDESA-N 0 0 508.659 5.889 10 0 KKAERN CC(C)CCNC(=O)[C@@H]1[C@@H](c2ccc(NC(=O)c3cccs3)cc2)OC(=O)N1Cc1cccc(F)c1 ZINC000036220923 554209506 /nfs/dbraw/zinc/20/95/06/554209506.db2.gz VMDZMXBBPLSRJW-BJKOFHAPSA-N 0 0 509.603 5.364 10 0 KKAERN COC(=O)CCS[C@@H](SCCC(=O)N(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000038433056 554274728 /nfs/dbraw/zinc/27/47/28/554274728.db2.gz LKJDBNVYDOBYMF-LUHYECIISA-N 0 0 529.127 6.565 10 0 in-vitro KKAERN Cc1c(NC(=O)Sc2ccc(O)cc2)ccc(Br)c1NC(=O)Sc1ccc(O)cc1 ZINC000048533227 554321976 /nfs/dbraw/zinc/32/19/76/554321976.db2.gz HKXTVHQMIPFPIQ-UHFFFAOYSA-N 0 0 505.415 6.817 10 0 KKAERN CCOC(=O)c1cc(C(=O)c2cccc(Br)c2)n2cnc(-c3ccc(OC)cc3OC)cc12 ZINC000048544899 554322287 /nfs/dbraw/zinc/32/22/87/554322287.db2.gz RMNDYJZCOYIKHG-UHFFFAOYSA-N 0 0 509.356 5.189 10 0 KKAERN COc1cccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OCc1ccc(Br)cc1 ZINC000048545137 554322322 /nfs/dbraw/zinc/32/23/22/554322322.db2.gz CTUDVVYZLARTHL-DEOSSOPVSA-N 0 0 507.428 6.164 10 0 KKAERN COc1c(Br)cc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1Br ZINC000048534031 554322388 /nfs/dbraw/zinc/32/23/88/554322388.db2.gz IUWKZTNNBCNKMB-MRXNPFEDSA-N 0 0 510.226 5.356 10 0 KKAERN CCCCNC(=O)C1CCC(CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000049762711 554325181 /nfs/dbraw/zinc/32/51/81/554325181.db2.gz RSGHVNUSLBIQQH-UHFFFAOYSA-N 0 0 590.411 6.670 10 0 KKAERN CC1=C[C@@]2(C)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3[C@@H]1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000100393444 554367940 /nfs/dbraw/zinc/36/79/40/554367940.db2.gz SKKSYTVULWFXOQ-BDHOQGNOSA-N 0 0 564.252 5.808 10 0 KKAERN O=C(Nc1ccc(Sc2ccc(Oc3ccc(Sc4ccc(NC(=O)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1 ZINC000100477181 554401153 /nfs/dbraw/zinc/40/11/53/554401153.db2.gz AYHXWBKUEKUBCM-UHFFFAOYSA-N 0 0 624.787 10.286 10 0 KKAERN CC[C@H](C)[C@@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000101436384 554772095 /nfs/dbraw/zinc/77/20/95/554772095.db2.gz OZGJSGHVOOTSQB-YCRPNKLZSA-N 0 0 559.511 5.453 10 0 KKAERN CC(C)Cc1nc2onc(-c3cccc(C(F)(F)F)c3)c2c(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1 ZINC000102203041 554895903 /nfs/dbraw/zinc/89/59/03/554895903.db2.gz VTJROHTWGHGZDF-UHFFFAOYSA-N 0 0 565.640 6.762 10 0 KKAERN COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=S)N32)c1OC ZINC000102408723 554923039 /nfs/dbraw/zinc/92/30/39/554923039.db2.gz RFVHQPPQLBITQA-ZJSXRUAMSA-N 0 0 522.001 5.625 10 0 KKAERN COc1cc(Br)c(Br)c(Br)c1Oc1cc(Br)cc(Br)c1OC ZINC000027622826 561872861 /nfs/dbraw/zinc/87/28/61/561872861.db2.gz MXPHINKLSXPVGO-UHFFFAOYSA-N 0 0 624.743 7.309 10 0 KKAERN COc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000102556002 554964368 /nfs/dbraw/zinc/96/43/68/554964368.db2.gz CBCSERHKVIVSFM-UHFFFAOYSA-N 0 0 525.226 6.332 10 0 KKAERN CCOCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1 ZINC000103059391 555239675 /nfs/dbraw/zinc/23/96/75/555239675.db2.gz YQTVEORXRLQSQH-UHFFFAOYSA-N 0 0 541.391 5.637 10 0 KKAERN C[C@@H](NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)C/C2=C/c1ccc(Cl)cc1)c1ccccc1 ZINC000103078119 555256532 /nfs/dbraw/zinc/25/65/32/555256532.db2.gz SYPJYGOQKNGIBC-RSBAQRKASA-N 0 0 567.129 8.072 10 0 KKAERN Cc1ccccc1[C@@H]1c2ccsc2CCN1C(=O)CN(C1CCCCC1)S(=O)(=O)c1cccc2ccccc21 ZINC000103124663 555292514 /nfs/dbraw/zinc/29/25/14/555292514.db2.gz BQIHITHTIFFEDZ-JGCGQSQUSA-N 0 0 558.769 6.707 10 0 KKAERN O=C(Nc1ccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)Nc2ccc(F)cc2)cc1)c1ccccc1F ZINC000103166978 555323332 /nfs/dbraw/zinc/32/33/32/555323332.db2.gz ZSCUFSCFJILFDM-SVBPBHIXSA-N 0 0 527.527 5.918 10 0 KKAERN COc1ccc(NC(=O)C2=C(C)N=C3SCCCN3[C@@H]2c2cccc(NC(=O)c3cccc(Br)c3)c2)cc1 ZINC000103175882 555327154 /nfs/dbraw/zinc/32/71/54/555327154.db2.gz PDDWNFRZMXSIGA-AREMUKBSSA-N 0 0 591.531 6.472 10 0 KKAERN COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)N2CCC(C)CC2)C(=O)CS[C@@H]3c2ccccc2C)cc1 ZINC000103179955 555328792 /nfs/dbraw/zinc/32/87/92/555328792.db2.gz PACUOENBUWOPNZ-MGBGTMOVSA-N 0 0 580.754 6.284 10 0 KKAERN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000103194811 555334670 /nfs/dbraw/zinc/33/46/70/555334670.db2.gz PGRLDERGMXKPRB-NDEPHWFRSA-N 0 0 567.011 7.528 10 0 KKAERN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1 ZINC000103199104 555336019 /nfs/dbraw/zinc/33/60/19/555336019.db2.gz QEHMVUITEGOBMZ-DHUJRADRSA-N 0 0 557.669 7.122 10 0 KKAERN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1)c1ccccc1Br ZINC000103238239 555342853 /nfs/dbraw/zinc/34/28/53/555342853.db2.gz FGCJRIZEHOZQBG-HXUWFJFHSA-N 0 0 525.403 5.087 10 0 KKAERN Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000103386048 555374392 /nfs/dbraw/zinc/37/43/92/555374392.db2.gz POCURXAARGTKIJ-UHFFFAOYSA-N 0 0 575.109 6.276 10 0 KKAERN Cc1ccc2ccccc2c1Cn1c2ccccc2nc1[C@@H](OC(=O)c1ccccc1Br)c1ccccc1 ZINC000103538279 555437057 /nfs/dbraw/zinc/43/70/57/555437057.db2.gz FXHHAIXVHOKEDF-HKBQPEDESA-N 0 0 561.479 8.255 10 0 KKAERN C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cccc(Cl)c2Cl)cc1 ZINC000103585240 555451853 /nfs/dbraw/zinc/45/18/53/555451853.db2.gz ZZSXIEOXTWLGDZ-CQSZACIVSA-N 0 0 524.470 6.471 10 0 KKAERN COc1cc(Cc2ccc(NC(=O)CSc3ccccn3)c(OC)c2)ccc1NC(=O)CSc1ccccn1 ZINC000103623086 555457022 /nfs/dbraw/zinc/45/70/22/555457022.db2.gz WLWDKNPGPBRMNN-UHFFFAOYSA-N 0 0 560.701 5.546 10 0 KKAERN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1OC ZINC000103622110 555457057 /nfs/dbraw/zinc/45/70/57/555457057.db2.gz KPHQEJOJAWRRHJ-NDEPHWFRSA-N 0 0 623.200 7.011 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@H](C)Oc2cccc(O[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)c2I)c(C)c1 ZINC000103638766 555460029 /nfs/dbraw/zinc/46/00/29/555460029.db2.gz ZVOKSLMZXDIXPR-ZRZAMGCNSA-N 0 0 614.524 6.954 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CCN3CCCCC3=O)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028383344 561920456 /nfs/dbraw/zinc/92/04/56/561920456.db2.gz RVQAINUYUARQMA-UHFFFAOYSA-N 0 0 529.468 6.302 10 0 KKAERN C[C@]12CC=C3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1 ZINC000038140881 562063117 /nfs/dbraw/zinc/06/31/17/562063117.db2.gz LBGLGTAQLROFTM-XFGLHCJKSA-N 0 0 610.847 5.212 10 0 KKAERN Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O ZINC000095579817 562771649 /nfs/dbraw/zinc/77/16/49/562771649.db2.gz SXYGLXXKMZTVNB-XUZZJYLKSA-N 0 0 584.511 5.912 10 0 in-vitro KKAERN Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000096273104 562794408 /nfs/dbraw/zinc/79/44/08/562794408.db2.gz VBUOSAKACWCALS-IOOJMYGHSA-N 0 0 570.530 5.490 10 0 KKAERN COC(=O)CNc1ccc(Oc2ccc(C(C)(c3ccccc3)c3ccc(Oc4ccc(NCC(=O)OC)cc4)cc3)cc2)cc1 ZINC000105669659 571408309 /nfs/dbraw/zinc/40/83/09/571408309.db2.gz DKLHIOCHMDMPTL-UHFFFAOYSA-N 0 0 616.714 7.795 10 0 KKAERN Cc1cc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1 ZINC000106885803 571418386 /nfs/dbraw/zinc/41/83/86/571418386.db2.gz ZEZZONGTVLPZOR-KYJUHHDHSA-N 0 0 576.784 6.277 10 0 KKAERN CC(=O)O[C@@H]1CCC2=C(C1)[C@H](/C=C1\CCC[C@@]3(C)[C@H]1CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)n1c(=O)c3ccccc3c(=O)n1C2 ZINC000110350389 571431090 /nfs/dbraw/zinc/43/10/90/571431090.db2.gz FJOADSBQCKDHJA-DXVCHHLXSA-N 0 0 598.828 7.757 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921113 571446037 /nfs/dbraw/zinc/44/60/37/571446037.db2.gz BSAVYQPMCMZNHH-NVYQQUOZSA-N 0 0 524.761 9.751 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921094 571446043 /nfs/dbraw/zinc/44/60/43/571446043.db2.gz UXAMHORJWKNWPU-XKKOIZAZSA-N 0 0 550.893 10.124 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921023 571446055 /nfs/dbraw/zinc/44/60/55/571446055.db2.gz JKUPOCUMJTXCDM-OHYPQOKYSA-N 0 0 512.888 10.237 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921118 571446075 /nfs/dbraw/zinc/44/60/75/571446075.db2.gz PAWYMVFFEWDGMI-AESKLMAPSA-N 0 0 524.761 9.751 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)Oc5cccc(Cl)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921111 571446099 /nfs/dbraw/zinc/44/60/99/571446099.db2.gz BWDHJMMHZUYTAB-VTVUIIHSSA-N 0 0 541.216 10.265 10 0 KKAERN Cc1cccc(OC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118921133 571446168 /nfs/dbraw/zinc/44/61/68/571446168.db2.gz QCRCKHRUHHEQLK-BLFUXTPVSA-N 0 0 520.798 9.920 10 0 KKAERN O=C(O/C(=C\c1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccccc1Br)c1ccccc1Br ZINC000150343240 571458868 /nfs/dbraw/zinc/45/88/68/571458868.db2.gz MOBOEFGNUJTETD-PKAZHMFMSA-N 0 0 622.744 8.618 10 0 KKAERN CN(C)c1ccc(NC(=O)[C@@H](c2ccc(F)cc2)N(Cc2nc(-c3ccccc3)cs2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 ZINC000150345730 571460001 /nfs/dbraw/zinc/46/00/01/571460001.db2.gz VGKQOLDPLWGBRB-MGBGTMOVSA-N 0 0 647.732 5.953 10 0 KKAERN O=C(CN1C(=O)c2ccccc2C1=O)N(Cc1ccc(C(F)(F)F)cc1)[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000150346550 571460459 /nfs/dbraw/zinc/46/04/59/571460459.db2.gz ZNNCOMWUVCAPEY-VFBYMPPOSA-N 0 0 750.818 6.759 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)c21 ZINC000150406491 571479726 /nfs/dbraw/zinc/47/97/26/571479726.db2.gz VRUGEZJJBBMEPK-UCGGBYDDSA-N 0 0 714.126 5.736 10 0 KKAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2Cl)c2n1C(=O)[C@H](c1ccc(Cl)cc1Cl)SC=2C(=O)OC ZINC000150440098 571497893 /nfs/dbraw/zinc/49/78/93/571497893.db2.gz XDZDRTOGIHJUDL-FADXNGITSA-N 0 0 628.361 5.879 10 0 KKAERN COc1ccc(CCN(Cc2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)Cc2ccc(C)cc2)cc1OC ZINC000150495888 571517966 /nfs/dbraw/zinc/51/79/66/571517966.db2.gz PTYZIMSXZBRGNQ-UHFFFAOYSA-N 0 0 638.756 6.695 10 0 KKAERN COc1ccccc1-c1ccc2oc([C@@H]3CCCN3S(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)nc2c1 ZINC000169680006 571556750 /nfs/dbraw/zinc/55/67/50/571556750.db2.gz GNBAVFLITXFIBH-FGJOCGMUSA-N 0 0 508.640 5.366 10 0 KKAERN Cc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@@H](C)C2)cc1 ZINC000169680863 571557177 /nfs/dbraw/zinc/55/71/77/571557177.db2.gz DITAWFOPXQSSJS-DCFHFQCYSA-N 0 0 552.538 5.140 10 0 KKAERN Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@@H](C)C2)cc1 ZINC000169680862 571557259 /nfs/dbraw/zinc/55/72/59/571557259.db2.gz DITAWFOPXQSSJS-CCLHPLFOSA-N 0 0 552.538 5.140 10 0 KKAERN Cc1ccc2c([N-]S(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCC[NH2+]C2)n1 ZINC000261508838 572112736 /nfs/dbraw/zinc/11/27/36/572112736.db2.gz XMWUCMFVDXDRDE-NRFANRHFSA-N 0 0 601.132 6.411 10 0 KKAERN CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000261507468 572112809 /nfs/dbraw/zinc/11/28/09/572112809.db2.gz IXEBJCKOMVGYKP-JSMUHSIHSA-N 0 0 554.683 6.331 10 0 KKAERN O=C(c1ccccc1)[C@@H]1C[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12 ZINC000226860084 572143929 /nfs/dbraw/zinc/14/39/29/572143929.db2.gz MVQVFGLZNOIBDH-LFVIRUEMSA-N 0 0 506.605 7.118 10 0 KKAERN CC(=O)N1CCN(C[C@H](O)CP(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)CC1 ZINC000407987055 572156360 /nfs/dbraw/zinc/15/63/60/572156360.db2.gz WOJXCOPRZJDAKW-FRJZQEIOSA-N 0 0 542.742 5.659 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000242548085 572198294 /nfs/dbraw/zinc/19/82/94/572198294.db2.gz LCAHELMWRAYAAV-DONUXRGOSA-N 0 0 533.794 5.838 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000242548086 572198316 /nfs/dbraw/zinc/19/83/16/572198316.db2.gz LCAHELMWRAYAAV-QERSPAOQSA-N 0 0 533.794 5.838 10 0 KKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537301 572300114 /nfs/dbraw/zinc/30/01/14/572300114.db2.gz LCAHELMWRAYAAV-HZHHWZQVSA-N 0 0 533.794 5.838 10 0 KKAERN COC(=O)c1c2cc([C@@]3(C)C[C@@H]4c5c(c6ccccc6c(O)c5C(=O)O[C@H]4C(C)(C)O)O3)oc2c2ccccc2c1O ZINC000136767614 290705033 /nfs/dbraw/zinc/70/50/33/290705033.db2.gz ZDZRMYBQJYWXBR-CXUYDDCUSA-N 0 0 568.578 6.028 10 0 KKAERN COc1cc(O)ccc1CC[C@@H](c1ccc(O)cc1)c1cc2c(c(C)c1O)O[C@@H](c1ccc(O)cc1)CC2 ZINC000014593236 291971920 /nfs/dbraw/zinc/97/19/20/291971920.db2.gz ZYNHARKRZSKBAU-LMSSTIIKSA-N 0 0 512.602 6.657 10 0 biogenic KKAERN COc1ccc2c(c1)[C@@H]1NC(=S)N(c3ccc(Br)cc3)[C@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C ZINC000002962922 552234870 /nfs/dbraw/zinc/23/48/70/552234870.db2.gz KRZNRQPSKCKLAX-NLJOTIRTSA-N 0 0 552.494 5.874 10 0 KKAERN CCOC(=O)c1sc2nc(SCc3csc4ccc(Cl)cc34)n(Cc3ccc4c(c3)OCO4)c(=O)c2c1C ZINC000003010848 552257857 /nfs/dbraw/zinc/25/78/57/552257857.db2.gz GBLQYYVYNSVRFO-UHFFFAOYSA-N 0 0 585.128 6.881 10 0 KKAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccccc1OC ZINC000003768383 552415138 /nfs/dbraw/zinc/41/51/38/552415138.db2.gz VRDMUADEVBHGBA-PNZYDNNZSA-N 0 0 569.466 5.374 10 0 KKAERN CN(C)c1ccc(NC(=O)N(Cc2cccc(CN(C(=O)Nc3ccc(N(C)C)cc3)C3CCCCCC3)c2)C2CCCCCC2)cc1 ZINC000003924773 552422558 /nfs/dbraw/zinc/42/25/58/552422558.db2.gz LZQSLXDZJBXHRS-UHFFFAOYSA-N 0 0 652.928 9.332 10 0 KKAERN CC(=O)N(Cc1ccccc1)[C@@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008748802 553134681 /nfs/dbraw/zinc/13/46/81/553134681.db2.gz LWFNMLKNRLCVTD-MQVYRJFVSA-N 0 0 510.722 6.074 10 0 KKAERN COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2Cl)[C@@H]1c1cn(C)c2ccccc12 ZINC000009561113 553280982 /nfs/dbraw/zinc/28/09/82/553280982.db2.gz ASPDJBQOWWWEIC-SVBPBHIXSA-N 0 0 502.014 5.706 10 0 KKAERN Cc1nc(CN(C)C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3nc(-c5ccccc5)cs3)C4=O)CC2)cs1 ZINC000011786791 553342839 /nfs/dbraw/zinc/34/28/39/553342839.db2.gz RSRRXIZWQUVHCA-UHFFFAOYSA-N 0 0 571.728 5.246 10 0 KKAERN CCc1ccc(S(=O)(=O)N2Cc3c4c(sc3-n3cccc3[C@@H]2c2cccc(C)c2)CCCC4)cc1 ZINC000013368872 553458785 /nfs/dbraw/zinc/45/87/85/553458785.db2.gz XWUGRLDQATXHBJ-NDEPHWFRSA-N 0 0 502.705 6.582 10 0 KKAERN CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000016486712 553566014 /nfs/dbraw/zinc/56/60/14/553566014.db2.gz XKLRITCKXNSQJP-YQYFEMDASA-N 0 0 503.624 5.471 10 0 KKAERN CC(C)N(CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000016652754 553571066 /nfs/dbraw/zinc/57/10/66/553571066.db2.gz GGBJYFBYFINRML-UHFFFAOYSA-N 0 0 502.489 5.107 10 0 KKAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000072130336 553641541 /nfs/dbraw/zinc/64/15/41/553641541.db2.gz ZLDYVNVBKUGYMR-FCFDADRNSA-N 0 0 715.824 7.144 10 0 in-vitro KKAERN CC(C)[C@H](NC(=O)N(C)Cc1csc(C(C)(C)O)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 ZINC000072131413 553642767 /nfs/dbraw/zinc/64/27/67/553642767.db2.gz CLEDZMPJHBBTNZ-QJANCWQKSA-N 0 0 736.961 5.009 10 0 world KKAERN O[C@H]1[C@@H](COCc2ccccc2)O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000077273080 553657279 /nfs/dbraw/zinc/65/72/79/553657279.db2.gz HYZRJGYIUDQFSY-BWNLSPMZSA-N 0 0 540.656 5.677 10 0 in-vitro KKAERN CCC[C@@H]1C(=O)N(C2CCCCC2)C(=S)N1[C@@H](C)C(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21 ZINC000077286200 553658224 /nfs/dbraw/zinc/65/82/24/553658224.db2.gz AXQDQDTUSBTUSN-XYCAUNLWSA-N 0 0 553.769 5.209 10 0 in-vitro KKAERN CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\[C@@]1(C)[C@H](CO)[C@H](CO)C(C)=C[C@@H]1/C=C(C)/C=C/C1=C(C)CCCC1(C)C ZINC000077301658 553661358 /nfs/dbraw/zinc/66/13/58/553661358.db2.gz NTTHYVALAYBGDV-WHFXJCNXSA-N 0 0 572.918 10.400 10 0 in-vitro KKAERN N=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CCCOc1ccccc1Cl ZINC000020534027 553670961 /nfs/dbraw/zinc/67/09/61/553670961.db2.gz UOXWOFVDKXLJTH-UHFFFAOYSA-N 0 0 514.851 6.276 10 0 KKAERN C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CCCCO5)cc4C(OCCCCCCCCCSCCCC(F)(F)C(F)(F)F)=C[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 ZINC000094303185 553695808 /nfs/dbraw/zinc/69/58/08/553695808.db2.gz DSWVHSAWFJOZPD-HWVSIEAMSA-N 0 0 773.002 12.227 10 0 in-vitro KKAERN Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000095704582 553709164 /nfs/dbraw/zinc/70/91/64/553709164.db2.gz KEWGHCUYPZCOGV-UHFFFAOYSA-N 0 0 563.016 8.340 10 0 KKAERN O=C(Cn1c2c(-c3ccc(Br)cc3)sc(=S)n2c2ccccc2c1=O)N1CCCC1 ZINC000021658238 553716025 /nfs/dbraw/zinc/71/60/25/553716025.db2.gz RNDYWAGXYNOYNY-UHFFFAOYSA-N 0 0 500.443 5.097 10 0 KKAERN O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O)c(=O)[nH]1 ZINC000096928944 553758249 /nfs/dbraw/zinc/75/82/49/553758249.db2.gz GWVHDAUBHBTFGK-QQIQMRLBSA-N 0 0 728.845 7.181 10 0 KKAERN CC[C@H](C(=O)N1CCN(C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023437043 553777086 /nfs/dbraw/zinc/77/70/86/553777086.db2.gz BYRSCXBEPCYZPP-CUBQBAPOSA-N 0 0 513.028 6.214 10 0 KKAERN COc1cccc(C(=O)N2CCN(Cc3cccc(-c4noc(-c5cccc(Cl)c5)n4)c3)CC2)c1C ZINC000025147456 553795608 /nfs/dbraw/zinc/79/56/08/553795608.db2.gz OVAOILUTTWXEPD-UHFFFAOYSA-N 0 0 503.002 5.332 10 0 KKAERN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000003023176 561681457 /nfs/dbraw/zinc/68/14/57/561681457.db2.gz WNADBRHEUUAGTG-UHFFFAOYSA-N 0 0 566.054 6.035 10 0 KKAERN COc1ccccc1[C@H](C)C(=O)N1C[C@H]2[C@@H](C1)[C@](O)(c1ccccc1OC)CCC2(c1ccccc1)c1ccccc1 ZINC000003932681 561687914 /nfs/dbraw/zinc/68/79/14/561687914.db2.gz CCIWVEMVBWEMCY-RCFOMQFPSA-N 0 0 561.722 6.550 10 0 KKAERN COC(=O)c1ccc(-c2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc2)cc1 ZINC000003992610 561693571 /nfs/dbraw/zinc/69/35/71/561693571.db2.gz POTVIPHGYAOPMA-UHFFFAOYSA-N 0 0 511.618 6.210 10 0 KKAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c21 ZINC000033357083 553946453 /nfs/dbraw/zinc/94/64/53/553946453.db2.gz FIFRFSDAJJUPJL-AREMUKBSSA-N 0 0 588.955 5.107 10 0 KKAERN CC[C@@H]1CCCCN1C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O ZINC000008583570 561705837 /nfs/dbraw/zinc/70/58/37/561705837.db2.gz CEEUXCHLTHISIW-JOCHJYFZSA-N 0 0 523.054 5.738 10 0 KKAERN COc1cccc(C(=O)N(CC(=O)N2CCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)C(C)C)c1 ZINC000033851289 553974812 /nfs/dbraw/zinc/97/48/12/553974812.db2.gz PHHCDJQWZJBQJV-HKBQPEDESA-N 0 0 523.633 5.771 10 0 KKAERN COC(C)(C)[C@H](O)[C@@H](O)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 ZINC000034177474 553980845 /nfs/dbraw/zinc/98/08/45/553980845.db2.gz GSXGAZVWBLDJCJ-HQLNBPMCSA-N 0 0 504.752 5.449 10 0 biogenic KKAERN COC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1 ZINC000013475855 561714742 /nfs/dbraw/zinc/71/47/42/561714742.db2.gz ICPQEPFVLYMWML-UHFFFAOYSA-N 0 0 505.590 5.720 10 0 KKAERN CCCc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000034810249 554009711 /nfs/dbraw/zinc/00/97/11/554009711.db2.gz PJNGGRWXVWSLTG-UHFFFAOYSA-N 0 0 521.577 5.082 10 0 KKAERN O=C(/C=C/c1ccccc1)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c32)CC1 ZINC000034810429 554009806 /nfs/dbraw/zinc/00/98/06/554009806.db2.gz JIYCZAMOLMRFJZ-ISLYRVAYSA-N 0 0 515.617 5.628 10 0 KKAERN COc1ccc2c(c1)C(N1CCCN(C(=O)NC3CCCCC3)CC1)=Nc1cc(C(F)(F)F)ccc1O2 ZINC000034814257 554011566 /nfs/dbraw/zinc/01/15/66/554011566.db2.gz KBZTUGTUALLSIN-UHFFFAOYSA-N 0 0 516.564 5.948 10 0 KKAERN COc1cccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2csc(COc3ccc(C(C)C)cc3)n2)c1 ZINC000034905629 554025947 /nfs/dbraw/zinc/02/59/47/554025947.db2.gz VXCZBUHFOAUKOO-BJKOFHAPSA-N 0 0 507.656 5.325 10 0 KKAERN Cc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)o1 ZINC000035727565 554068773 /nfs/dbraw/zinc/06/87/73/554068773.db2.gz JXOKTPOCTFRUMJ-VMPITWQZSA-N 0 0 521.448 6.219 10 0 KKAERN CC(C)(C)c1ccc(C(=O)N(CCCN2CCOCC2)CC(=O)N(Cc2ccco2)Cc2ccc(F)cc2)cc1 ZINC000098017789 554110229 /nfs/dbraw/zinc/11/02/29/554110229.db2.gz RXOOCKYGHHPOII-UHFFFAOYSA-N 0 0 549.687 5.110 10 0 KKAERN CC(C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1Cl)C(=O)CSc1ccccc1 ZINC000098019671 554113915 /nfs/dbraw/zinc/11/39/15/554113915.db2.gz DLVUXBDBWXGZFB-AREMUKBSSA-N 0 0 533.546 6.558 10 0 KKAERN COCCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(=O)c1ccccc1C ZINC000036120005 554188400 /nfs/dbraw/zinc/18/84/00/554188400.db2.gz UGGHWYGWMQWFIQ-AREMUKBSSA-N 0 0 506.668 5.049 10 0 KKAERN C[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000100053289 554195398 /nfs/dbraw/zinc/19/53/98/554195398.db2.gz RLJCRSFLYYQNAK-FAMDRUKCSA-N 0 0 580.589 5.265 10 0 KKAERN COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1ccc(F)c(F)c1 ZINC000036164123 554199791 /nfs/dbraw/zinc/19/97/91/554199791.db2.gz LDIFTANUIFTEMP-MHZLTWQESA-N 0 0 509.578 5.571 10 0 KKAERN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)Nc1ccc(C)c(C)c1)C(=O)N2Cc1ccc(F)c(F)c1 ZINC000036164120 554199816 /nfs/dbraw/zinc/19/98/16/554199816.db2.gz LDIFTANUIFTEMP-HHHXNRCGSA-N 0 0 509.578 5.571 10 0 KKAERN CC(C)CCNC(=O)[C@@H]1[C@H](c2ccc(NC(=O)c3cccs3)cc2)OC(=O)N1Cc1cccc(F)c1 ZINC000036220916 554209445 /nfs/dbraw/zinc/20/94/45/554209445.db2.gz VMDZMXBBPLSRJW-ZEQRLZLVSA-N 0 0 509.603 5.364 10 0 KKAERN CC(C)(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4ccccc4)co3)cc2[C@@H]1c1cccc(F)c1 ZINC000037604433 554255897 /nfs/dbraw/zinc/25/58/97/554255897.db2.gz XSAOJHNMOWLIMK-NDEPHWFRSA-N 0 0 527.596 6.165 10 0 KKAERN C1=C(c2ccc(-c3ccccc3)cc2)S/C(=C2/SC=C(c3ccc(-c4ccccc4)cc3)S2)S1 ZINC000048533263 554321980 /nfs/dbraw/zinc/32/19/80/554321980.db2.gz MSYBKJXUFVVMQY-FLWNBWAVSA-N 0 0 508.758 10.404 10 0 KKAERN COc1ccc([C@H](Cc2ccc(OC)cc2Br)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1 ZINC000059228956 554386351 /nfs/dbraw/zinc/38/63/51/554386351.db2.gz CBSXPUVKDPDGEV-URXFXBBRSA-N 0 0 524.411 5.383 10 0 in-vitro KKAERN O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)CC1)N1CCN(c2ccccc2F)CC1 ZINC000101740878 554834269 /nfs/dbraw/zinc/83/42/69/554834269.db2.gz ZRAQBDVMLYUGFK-UHFFFAOYSA-N 0 0 594.609 5.206 10 0 KKAERN COc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccc(C)cc3)cc2)c(OC)c1 ZINC000101865450 554845058 /nfs/dbraw/zinc/84/50/58/554845058.db2.gz VTNKKRVPASTAAK-UHFFFAOYSA-N 0 0 561.638 7.018 10 0 KKAERN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccccc1)C(=O)Nc1ccccc1Br ZINC000102227903 554899789 /nfs/dbraw/zinc/89/97/89/554899789.db2.gz SAQXVNXJGCJAIQ-NDEPHWFRSA-N 0 0 543.465 6.618 10 0 KKAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cnn(-c4ccccc4)c3)cnc2n1C[C@@H]1CCCO1 ZINC000102404044 554920365 /nfs/dbraw/zinc/92/03/65/554920365.db2.gz QCGIADWGVCYNIW-VWLOTQADSA-N 0 0 550.619 5.052 10 0 KKAERN COc1ccc2c(c1)C(N1CCN(C(=O)c3ccc4c(c3)OCO4)[C@H](C)C1)=Nc1cc(C(F)(F)F)ccc1O2 ZINC000102603368 554978170 /nfs/dbraw/zinc/97/81/70/554978170.db2.gz KGVSTNFATNMEST-MRXNPFEDSA-N 0 0 539.510 5.473 10 0 KKAERN Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@H](C)C2)cc1 ZINC000102840598 555081452 /nfs/dbraw/zinc/08/14/52/555081452.db2.gz DITAWFOPXQSSJS-NFQMXDRXSA-N 0 0 552.538 5.140 10 0 KKAERN Cc1ccc([C@@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000102840574 555081483 /nfs/dbraw/zinc/08/14/83/555081483.db2.gz XNBUPFOVFSCFRH-XHCCPWGMSA-N 0 0 542.532 5.684 10 0 KKAERN O=C(Nc1cccc2ccccc21)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1 ZINC000103071660 555251825 /nfs/dbraw/zinc/25/18/25/555251825.db2.gz MDEJADXJLQRRIJ-UHFFFAOYSA-N 0 0 542.664 8.239 10 0 KKAERN Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccc(C)cc3)nc(N3CCN(C(=O)c4ccccc4Br)CC3)c12 ZINC000103086788 555265365 /nfs/dbraw/zinc/26/53/65/555265365.db2.gz OKEAPAVIOQQMFE-UHFFFAOYSA-N 0 0 599.508 5.887 10 0 KKAERN CCN(CC)C(=O)Oc1ccc2c(ccn2Cc2cc(C)cc(C)c2)c1NC(=O)c1cccc(OC(C)=O)c1C ZINC000103107707 555283854 /nfs/dbraw/zinc/28/38/54/555283854.db2.gz XYNGXTDSPGELGO-UHFFFAOYSA-N 0 0 541.648 6.633 10 0 KKAERN O=C(Nc1ccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2C(=O)Nc2ccc(F)cc2)cc1)c1ccccc1F ZINC000103166979 555323350 /nfs/dbraw/zinc/32/33/50/555323350.db2.gz ZSCUFSCFJILFDM-SXOMAYOGSA-N 0 0 527.527 5.918 10 0 KKAERN Cc1nc(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1Cc1ccccc1 ZINC000103193204 555334091 /nfs/dbraw/zinc/33/40/91/555334091.db2.gz AKHDPHXLYCBLQO-UHFFFAOYSA-N 0 0 584.017 7.208 10 0 KKAERN Cc1nc(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c1Cc1ccccc1 ZINC000103193348 555334339 /nfs/dbraw/zinc/33/43/39/555334339.db2.gz CXBBOIKZEKTPKC-UHFFFAOYSA-N 0 0 566.027 7.069 10 0 KKAERN O=C(Nc1ccc(F)cc1F)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000103238212 555342904 /nfs/dbraw/zinc/34/29/04/555342904.db2.gz VACHVFXDHUHDHE-FQEVSTJZSA-N 0 0 558.408 5.617 10 0 KKAERN Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4ccccc4Cl)CC3)n2c1 ZINC000103435626 555417995 /nfs/dbraw/zinc/41/79/95/555417995.db2.gz AZJCYBQPAJWKOI-UHFFFAOYSA-N 0 0 589.954 7.895 10 0 KKAERN COc1ccc(NC(=O)[C@@]2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000103552579 555444478 /nfs/dbraw/zinc/44/44/78/555444478.db2.gz KVWOOZZINNESRB-ZFDOHDMLSA-N 0 0 588.748 6.868 10 0 KKAERN CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)c4ccc(NC(=O)C(C)(C)C)cc4)cc3)cc2)cc1 ZINC000103629685 555459369 /nfs/dbraw/zinc/45/93/69/555459369.db2.gz HYYGRCVUVJFYEO-UHFFFAOYSA-N 0 0 606.723 7.953 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CCc3ccc4c(c3)OCO4)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028368856 561918056 /nfs/dbraw/zinc/91/80/56/561918056.db2.gz OVSHPDSYEPXRBJ-UHFFFAOYSA-N 0 0 552.458 7.261 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CC[C@@H]3CCCO3)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028378305 561919679 /nfs/dbraw/zinc/91/96/79/561919679.db2.gz OJRDJVLOWJDYBJ-IBGZPJMESA-N 0 0 502.442 6.859 10 0 KKAERN COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(N2CCCCC2=O)cc1 ZINC000029048279 561993413 /nfs/dbraw/zinc/99/34/13/561993413.db2.gz YUPGZDAFRGDBMB-UHFFFAOYSA-N 0 0 513.381 5.419 10 0 KKAERN CCCCCC[C@@H](C)Oc1c(I)cc(I)cc1I ZINC000029559668 562032787 /nfs/dbraw/zinc/03/27/87/562032787.db2.gz RCYCFSQOKVAIIR-SNVBAGLBSA-N 0 0 584.017 6.238 10 0 KKAERN Cc1nc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)ccc1Br ZINC000040916888 562084011 /nfs/dbraw/zinc/08/40/11/562084011.db2.gz ORYTYBJCCXFQQJ-HNNXBMFYSA-N 0 0 507.045 5.456 10 0 KKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)CCOc1ccc2c(c1)Nc1ccccc1N2 ZINC000004102270 560196652 /nfs/dbraw/zinc/19/66/52/560196652.db2.gz LNCNNIYZOUNGMU-OLPLMHRFSA-N 0 0 540.836 11.818 10 0 in-vitro KKAERN O=C(Nc1nccc2c1ccn2-c1cccc(NC(=O)c2ccc(N3CCOCC3)c(C(F)(F)F)c2)c1)c1ccccc1 ZINC000049777244 562679819 /nfs/dbraw/zinc/67/98/19/562679819.db2.gz FDCXXPBBHPICRU-UHFFFAOYSA-N 0 0 585.586 6.386 10 0 KKAERN COc1cc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C(F)(F)F)cc3F)c2cc1OC ZINC000049780442 562681739 /nfs/dbraw/zinc/68/17/39/562681739.db2.gz XVUGJMRSDJSHFU-UHFFFAOYSA-N 0 0 552.484 6.640 10 0 KKAERN O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c32)cc1)c1ccccc1 ZINC000053314752 562697745 /nfs/dbraw/zinc/69/77/45/562697745.db2.gz PUASGQFTULISAK-UHFFFAOYSA-N 0 0 510.597 7.464 10 0 KKAERN CC(C)=CCN(Cc1cc2c(cc1Cl)nc(C)n(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000072108762 562721512 /nfs/dbraw/zinc/72/15/12/562721512.db2.gz CZBNVFHQYYZDHR-UHFFFAOYSA-N 0 0 516.045 5.193 10 0 KKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1O ZINC000102216030 562812937 /nfs/dbraw/zinc/81/29/37/562812937.db2.gz GYXOFGKCNHUEPR-LAAQXVIISA-N 0 0 518.826 11.239 10 0 KKAERN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000104319222 571379055 /nfs/dbraw/zinc/37/90/55/571379055.db2.gz VOKNVUICVXNSBW-FQEVSTJZSA-N 0 0 518.205 5.738 10 0 KKAERN O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1 ZINC000105800789 571408907 /nfs/dbraw/zinc/40/89/07/571408907.db2.gz FEBXGWBQZYNSFP-IBGZPJMESA-N 0 0 555.538 5.324 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc(Cl)c(Cl)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118912925 571443491 /nfs/dbraw/zinc/44/34/91/571443491.db2.gz BLAOAXBKPJFOPW-FNQPLYHTSA-N 0 0 559.662 10.560 10 0 KKAERN CC(=O)O[C@@H]1CC[C@]23CO[C@H](C[C@H]4[C@@H]5CC[C@H](OC(=O)c6ccccc6)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1 ZINC000118912698 571443505 /nfs/dbraw/zinc/44/35/05/571443505.db2.gz GQYKZODGDKSKFX-VPWZVERUSA-N 0 0 531.487 5.693 10 0 KKAERN C/C(Cl)=C(\C)C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921083 571446036 /nfs/dbraw/zinc/44/60/36/571446036.db2.gz YFFTTWXZRLUZRK-KLCQVZTKSA-N 0 0 503.211 9.472 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cccc(Cl)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920982 571446088 /nfs/dbraw/zinc/44/60/88/571446088.db2.gz QRDQXSNWNATDQX-VTVUIIHSSA-N 0 0 525.217 9.907 10 0 KKAERN CC[C@@H](Oc1ccccc1)C(=O)S[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921128 571446187 /nfs/dbraw/zinc/44/61/87/571446187.db2.gz YEWJETVSCUWSGT-VLWFNZRPSA-N 0 0 564.920 10.514 10 0 KKAERN COc1ccc(-c2nc3c(Br)ccc(Br)c3nc2-c2ccc(OC)cc2)cc1 ZINC000145287723 571456424 /nfs/dbraw/zinc/45/64/24/571456424.db2.gz PEHOANSJGUIQOF-UHFFFAOYSA-N 0 0 500.190 6.506 10 0 KKAERN O=[N+]([O-])c1ccc2c(c1)c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000147556396 571456707 /nfs/dbraw/zinc/45/67/07/571456707.db2.gz MIYWDVQXBRZATO-UHFFFAOYSA-N 0 0 531.353 6.389 10 0 KKAERN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5cccc6ccccc65)c(OC)c4)c(=O)n32)cc1OC ZINC000150345165 571459795 /nfs/dbraw/zinc/45/97/95/571459795.db2.gz VSXYAHABCAHBNK-OZZSATJVSA-N 0 0 711.840 6.940 10 0 KKAERN CC(=O)N1c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2[C@@]2(c3ccccc3)N(C(C)=O)c3cc(C(=O)c4ccc(Cl)cc4Cl)ccc3[C@@]12c1ccccc1 ZINC000150354034 571462891 /nfs/dbraw/zinc/46/28/91/571462891.db2.gz QAPJHGWNPGFICT-NDOUMJCMSA-N 0 0 805.545 10.704 10 0 KKAERN CC(=O)N1c2ccc(NC(=O)c3ccccc3Cl)cc2[C@]2(c3ccccc3)N(C(C)=O)c3ccc(NC(=O)c4ccccc4Cl)cc3[C@@]12c1ccccc1 ZINC000150354025 571462899 /nfs/dbraw/zinc/46/28/99/571462899.db2.gz KSTBCMPSUQBSCA-PIYFIQLCSA-N 0 0 751.670 9.418 10 0 KKAERN O=C(NC(COC(=O)c1ccc(Cl)cc1)(COC(=O)c1ccc(Cl)cc1)COC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000150354126 571462904 /nfs/dbraw/zinc/46/29/04/571462904.db2.gz ILJXWSUGVIOFHZ-UHFFFAOYSA-N 0 0 675.348 7.340 10 0 KKAERN O=C1c2ccc(-c3[nH]c(-c4cccc(Cl)c4)nc3-c3ccccc3)cc2-c2cc(-c3[nH]c(-c4cccc(Cl)c4)nc3-c3ccccc3)ccc21 ZINC000150362928 571464150 /nfs/dbraw/zinc/46/41/50/571464150.db2.gz AOUMBXJQWDFNFT-UHFFFAOYSA-N 0 0 685.614 11.653 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N(CCc4ccccc4)Cc4ccccc4)C3)c21 ZINC000150410180 571482512 /nfs/dbraw/zinc/48/25/12/571482512.db2.gz REBNDIVAKREYMK-HHHXNRCGSA-N 0 0 638.628 5.420 10 0 KKAERN O=C(NCc1ccc(F)cc1)c1cc(NC(=O)c2ccccc2Cl)ccc1N1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000150425638 571489864 /nfs/dbraw/zinc/48/98/64/571489864.db2.gz BVNDYXJQXSXUAB-UHFFFAOYSA-N 0 0 668.091 7.424 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c21 ZINC000150469661 571508746 /nfs/dbraw/zinc/50/87/46/571508746.db2.gz GYFAWWLJDJASKT-PMERELPUSA-N 0 0 659.046 5.499 10 0 KKAERN Brc1c(COc2ccc3ccccc3c2-c2c(OCc3ccc4ccccc4c3Br)ccc3ccccc32)ccc2ccccc21 ZINC000150646071 571524975 /nfs/dbraw/zinc/52/49/75/571524975.db2.gz KVMPHXHGMAVSJN-UHFFFAOYSA-N 0 0 724.492 12.649 10 0 KKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S@](=O)CCCC(F)(F)C(F)(F)F)[C@@H]3[C@H]1CC[C@@H]2O ZINC000209734615 571575258 /nfs/dbraw/zinc/57/52/58/571575258.db2.gz VWUXBMIQPBEWFH-FBGAFLHTSA-N 0 0 606.782 8.683 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)c21 ZINC000225441722 571811977 /nfs/dbraw/zinc/81/19/77/571811977.db2.gz VRUGEZJJBBMEPK-WXGMZPBLSA-N 0 0 714.126 5.736 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@](=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1 ZINC000407987020 572156513 /nfs/dbraw/zinc/15/65/13/572156513.db2.gz RAPFOZGIGRNWEG-GNSRZAMVSA-N 0 0 594.780 9.719 10 0 KKAERN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H](Cc3ccccc3)CN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000253387940 572282867 /nfs/dbraw/zinc/28/28/67/572282867.db2.gz STNZNCWQNMGRIM-KDXMTYKHSA-N 0 0 879.161 5.609 10 0 KKAERN Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cnc4c3ncn(C)c4=S)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000253495423 572291662 /nfs/dbraw/zinc/29/16/62/572291662.db2.gz DANWQZWOTBYLKC-WZQFQANOSA-N 0 0 652.729 5.630 10 0 KKAERN Cc1ccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@@H]([C@@H](C)CCCC(C)C)[C@]5(C)CC[C@H]43)C2)cc1 ZINC000253498378 572292584 /nfs/dbraw/zinc/29/25/84/572292584.db2.gz VNPVPBNWCMOXJZ-IBFXONRHSA-N 0 0 520.798 9.920 10 0 KKAERN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253537303 572300108 /nfs/dbraw/zinc/30/01/08/572300108.db2.gz LCAHELMWRAYAAV-ZOEJXKMSSA-N 0 0 533.794 5.838 10 0 KKAERN COc1ccc(C(=O)c2c3c(c4ccccn42)-c2nc4ccccc4n2[C@@H](c2ccc(Cl)cc2)N3)cc1 ZINC000257173560 572305889 /nfs/dbraw/zinc/30/58/89/572305889.db2.gz QRIXRQGGHXLZRI-LJAQVGFWSA-N 0 0 504.977 6.821 10 0 KKAERN c1ccc(Oc2cccc(Oc3cccc(Oc4cccc(Oc5cccc(Oc6ccccc6)c5)c4)c3)c2)cc1 ZINC000003172363 552299346 /nfs/dbraw/zinc/29/93/46/552299346.db2.gz RRVQXJQJDRLGGO-UHFFFAOYSA-N 0 0 538.599 10.648 10 0 KKAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc54)cc3)c(=O)n2[C@H]1c1ccccc1OC ZINC000003765887 552414265 /nfs/dbraw/zinc/41/42/65/552414265.db2.gz IZAUOJCLLVOIIF-UTAOYMJKSA-N 0 0 590.701 5.539 10 0 KKAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3cccc4ccccc43)c(=O)n2[C@@H]1c1ccccc1OC ZINC000003765893 552414279 /nfs/dbraw/zinc/41/42/79/552414279.db2.gz UNPNWWUNISSXEF-GONGWJOBSA-N 0 0 590.701 5.539 10 0 KKAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4cccc5ccccc54)cc3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000003765889 552414322 /nfs/dbraw/zinc/41/43/22/552414322.db2.gz IZAUOJCLLVOIIF-GONGWJOBSA-N 0 0 590.701 5.539 10 0 KKAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)c21 ZINC000004758926 552476424 /nfs/dbraw/zinc/47/64/24/552476424.db2.gz GIHHBEMNOUNIEP-UHFFFAOYSA-N 0 0 539.495 5.182 10 0 KKAERN O=C(Cc1ccccc1)N(Cc1cccnc1)[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(F)c1 ZINC000008695427 553121674 /nfs/dbraw/zinc/12/16/74/553121674.db2.gz YHCLSJUWMXWHOZ-WJOKGBTCSA-N 0 0 538.623 5.009 10 0 KKAERN O=CN(Cc1ccccc1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008695995 553125041 /nfs/dbraw/zinc/12/50/41/553125041.db2.gz JYUHOJNJCCITEX-NCXRXOCASA-N 0 0 523.677 5.074 10 0 KKAERN O=C(Cc1ccccc1)N(C1CC1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008696001 553125329 /nfs/dbraw/zinc/12/53/29/553125329.db2.gz DCMAZRRYCBAXPR-ZMAZKXACSA-N 0 0 563.742 5.649 10 0 KKAERN CC(=O)N(Cc1ccc(C(F)(F)F)cc1)[C@@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008748839 553134670 /nfs/dbraw/zinc/13/46/70/553134670.db2.gz ZKYIGNZEMDUKQJ-XNLXBZLSSA-N 0 0 578.719 7.093 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@]2(N(Cc3ccccc3)C(=O)Cc3ccccc3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(C)c1 ZINC000008748791 553134724 /nfs/dbraw/zinc/13/47/24/553134724.db2.gz SDZGLDHACQERAK-YIYQUBJESA-N 0 0 570.777 7.776 10 0 KKAERN COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C)cc2Cl)[C@H]1c1cn(C)c2ccccc12 ZINC000009561110 553281019 /nfs/dbraw/zinc/28/10/19/553281019.db2.gz ASPDJBQOWWWEIC-KAYWLYCHSA-N 0 0 502.014 5.706 10 0 KKAERN O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O ZINC000009609006 553287794 /nfs/dbraw/zinc/28/77/94/553287794.db2.gz ZXZANDSDHDXLHV-NDEPHWFRSA-N 0 0 518.642 6.126 10 0 KKAERN CSc1ccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc1 ZINC000012217800 553354388 /nfs/dbraw/zinc/35/43/88/553354388.db2.gz JZDLZLTVOBBNGM-GGAORHGYSA-N 0 0 506.722 6.096 10 0 KKAERN CCOc1cccc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccc(Cl)cc1Cl ZINC000013730142 553487051 /nfs/dbraw/zinc/48/70/51/553487051.db2.gz LIQUYCAWVYOBRO-DEOSSOPVSA-N 0 0 513.421 6.238 10 0 KKAERN CC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@@H]2OCc1ccccc1 ZINC000072130358 553641548 /nfs/dbraw/zinc/64/15/48/553641548.db2.gz SFFSXRAQVHMPKF-LVVLYVGBSA-N 0 0 550.651 6.026 10 0 in-vitro KKAERN CCOc1nc2c(cccc2C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000072131267 553642609 /nfs/dbraw/zinc/64/26/09/553642609.db2.gz SXMRVYRVVJUQQY-UHFFFAOYSA-N 0 0 696.811 8.431 10 0 in-vitro KKAERN COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)[C@@H]2CCC(=O)O2)C(C)C)ccc1OC ZINC000072131526 553643160 /nfs/dbraw/zinc/64/31/60/553643160.db2.gz XSZQHOSGQQHQRK-GSDHBNRESA-N 0 0 527.658 5.316 10 0 in-vitro KKAERN C[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000072132649 553643773 /nfs/dbraw/zinc/64/37/73/553643773.db2.gz RLJCRSFLYYQNAK-YPGBTJQUSA-N 0 0 580.589 5.265 10 0 in-vitro KKAERN CCCCc1nc(Cl)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000072132767 553644001 /nfs/dbraw/zinc/64/40/01/553644001.db2.gz LWPPQPQHKFWWHE-UHFFFAOYSA-N 0 0 635.215 9.088 10 0 in-vitro KKAERN O=P(OCc1ccccc1)(OCc1ccccc1)OC[C@H]1O[C@@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077271644 553656341 /nfs/dbraw/zinc/65/63/41/553656341.db2.gz IYRWMYOBDFJOAR-KRFMAMIKSA-N 0 0 604.636 6.475 10 0 in-vitro KKAERN C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000077272433 553657001 /nfs/dbraw/zinc/65/70/01/553657001.db2.gz KILKHVPXJRUSKG-LQJXTKTLSA-N 0 0 522.770 7.197 10 0 in-vitro KKAERN C[C@@H]1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000077273113 553657248 /nfs/dbraw/zinc/65/72/48/553657248.db2.gz WFDBDGICTJECRL-LUIVCDCMSA-N 0 0 524.657 6.704 10 0 in-vitro KKAERN O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCn2c3ccccc3n(CCCN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c2=O)CC1 ZINC000077285646 553658147 /nfs/dbraw/zinc/65/81/47/553658147.db2.gz KKGRTVZPTBEQCV-UHFFFAOYSA-N 0 0 717.702 5.850 10 0 in-vitro KKAERN CC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(O)c(C(C)(C)C)c1 ZINC000077286846 553658744 /nfs/dbraw/zinc/65/87/44/553658744.db2.gz JFBAVBRCJKPJRP-UHFFFAOYSA-N 0 0 516.857 9.908 10 0 in-vitro KKAERN CCC[C@H](Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000077301317 553660993 /nfs/dbraw/zinc/66/09/93/553660993.db2.gz WRDCNWPENKTBFX-SSEXGKCCSA-N 0 0 662.802 7.093 10 0 in-vitro KKAERN COc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2[S@@](=O)c2ccc(C)cc2)cc1 ZINC000077303268 553661987 /nfs/dbraw/zinc/66/19/87/553661987.db2.gz NXMQERRYNBQWBA-PGDNYIEZSA-N 0 0 630.759 6.130 10 0 in-vitro KKAERN CO[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000077303476 553662013 /nfs/dbraw/zinc/66/20/13/553662013.db2.gz ZSBAMJXOTVTRDC-MNYCWKMRSA-N 0 0 568.666 5.857 10 0 in-vitro KKAERN O=C1N(c2ccc(F)cc2)[C@H](c2ccc(OCc3ccccc3)cc2)C12CCC(O)(c1ccc(Cl)cc1)CC2 ZINC000077312951 553664222 /nfs/dbraw/zinc/66/42/22/553664222.db2.gz FPSNEPSQCDBZPG-WUKUHOFLSA-N 0 0 542.050 7.594 10 0 in-vitro KKAERN CCc1c2c(cc(=O)n1C1CC[NH+](Cc3ccc(C)cc3)CC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000020064389 553674983 /nfs/dbraw/zinc/67/49/83/553674983.db2.gz YAISJRGPICXDDH-UHFFFAOYSA-O 0 0 500.648 5.042 10 0 KKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[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)C(C)C ZINC000085539966 553683140 /nfs/dbraw/zinc/68/31/40/553683140.db2.gz ITYGLICZKGWOPA-FDZHQVDOSA-N 0 0 574.843 5.625 10 0 biogenic KKAERN N=C(O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000094313229 553697178 /nfs/dbraw/zinc/69/71/78/553697178.db2.gz KTHFOWIANASXOK-KHSPHJBMSA-N 0 0 740.976 6.609 10 0 in-vitro KKAERN COc1c2cccc1Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)Cc1cccc(c1OC)C2 ZINC000095696891 553708389 /nfs/dbraw/zinc/70/83/89/553708389.db2.gz NZFUTUHMAKZGPP-UHFFFAOYSA-N 0 0 720.906 9.596 10 0 KKAERN COc1cc(CCCOC(=O)/C=C/c2ccc(O)c(OC)c2)cc2c1O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2COC(=O)/C=C/c1ccc(O)c(OC)c1 ZINC000096023902 553723577 /nfs/dbraw/zinc/72/35/77/553723577.db2.gz OVFZHMPISOASDF-CIQYAKOOSA-N 0 0 712.748 6.501 10 0 biogenic KKAERN O=C(Nc1ccc(F)cc1F)N(CCc1csc2nc(-c3ccc(Cl)cc3)cn12)Cc1ccco1 ZINC000096203336 553727515 /nfs/dbraw/zinc/72/75/15/553727515.db2.gz LUKFMORHCNSRJM-UHFFFAOYSA-N 0 0 512.969 6.864 10 0 KKAERN Fc1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@@H]2CCCO2)cc1F ZINC000025165447 553804524 /nfs/dbraw/zinc/80/45/24/553804524.db2.gz FVDHVMUVUOZFIV-NRFANRHFSA-N 0 0 514.601 6.910 10 0 KKAERN COc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)c(OC)c1 ZINC000097956185 553836658 /nfs/dbraw/zinc/83/66/58/553836658.db2.gz ZAPIGYCQAUSJPQ-RMKNXTFCSA-N 0 0 577.512 6.335 10 0 KKAERN CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12 ZINC000003917379 561685181 /nfs/dbraw/zinc/68/51/81/561685181.db2.gz BVVFOLSZMQVDKV-KXQIQQEYSA-N 0 0 525.818 7.995 10 0 in-vivo KKAERN CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1 ZINC000003988502 561693038 /nfs/dbraw/zinc/69/30/38/561693038.db2.gz TUOSYWCFRFNJBS-BHVANESWSA-N 0 0 674.723 8.246 10 0 in-man KKAERN CCCn1c(=O)[nH]nc1SCC(=O)N1N=C2C(=Cc3ccc(OC)cc3)CCC[C@H]2[C@@H]1c1ccc(OC)cc1 ZINC000008685490 561707462 /nfs/dbraw/zinc/70/74/62/561707462.db2.gz TZCDPJMXJYOUEA-KCPQVGNHSA-N 0 0 547.681 5.326 10 0 KKAERN CC(C)N(C(=O)CSC1=N[C@@H](c2ccc(F)cc2)C2=C(N1)C(=Cc1ccc(F)cc1)CCC2)c1ccccc1 ZINC000097970830 553958639 /nfs/dbraw/zinc/95/86/39/553958639.db2.gz HSARBTYRCNKWEQ-VXPXVKJGSA-N 0 0 543.683 7.662 10 0 KKAERN Cc1cccc(NC(=O)Nc2cccc([C@@H]3C(C(=O)Nc4ccccc4)=C(C)N=C4SCCCN43)c2)c1C ZINC000033540265 553962308 /nfs/dbraw/zinc/96/23/08/553962308.db2.gz BKQPJZMXCIRYIE-HHHXNRCGSA-N 0 0 525.678 6.710 10 0 KKAERN COc1ccccc1-c1ccc2oc([C@H]3CCCN3S(=O)(=O)C[C@@]34CC[C@@H](CC3=O)C4(C)C)nc2c1 ZINC000034909228 554027991 /nfs/dbraw/zinc/02/79/91/554027991.db2.gz GNBAVFLITXFIBH-AZCYMXHYSA-N 0 0 508.640 5.366 10 0 KKAERN CC1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)C(c2ccccc2)c2ccccc2)CC3)CC1 ZINC000035829555 554079835 /nfs/dbraw/zinc/07/98/35/554079835.db2.gz UYKWAAQHICCAFY-UHFFFAOYSA-N 0 0 502.662 6.097 10 0 KKAERN CCn1cc([C@@H](CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21 ZINC000035872233 554086553 /nfs/dbraw/zinc/08/65/53/554086553.db2.gz JOWPFCXEIVTIIV-JDXGNMNLSA-N 0 0 516.641 7.012 10 0 KKAERN CCCN(Cc1cccn1Cc1nc(C(=O)N2CCN(c3ccccc3OC)CC2)cs1)C(=O)c1ccc(F)cc1 ZINC000098016560 554102397 /nfs/dbraw/zinc/10/23/97/554102397.db2.gz IMQMOOAPPJXGGX-UHFFFAOYSA-N 0 0 575.710 5.155 10 0 KKAERN Cc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC[C@H]3CCCO3)c2)c1C ZINC000098017251 554107104 /nfs/dbraw/zinc/10/71/04/554107104.db2.gz SSHBIXXFZPTBQQ-MUUNZHRXSA-N 0 0 540.708 6.315 10 0 KKAERN O=C(c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(Cl)c2)n1)N(CCc1ccccc1)Cc1ccccc1 ZINC000098017675 554109638 /nfs/dbraw/zinc/10/96/38/554109638.db2.gz SFYXRLRJPYULGP-UHFFFAOYSA-N 0 0 656.664 8.875 10 0 KKAERN O=C(c1cccc(F)c1)N(Cc1cnc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1C1CC1)C1CC1 ZINC000036040458 554149273 /nfs/dbraw/zinc/14/92/73/554149273.db2.gz JRUJVEWXMVXKQE-UHFFFAOYSA-N 0 0 521.536 5.155 10 0 KKAERN CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCc2ccc(OC)c(OC)c2)cc1 ZINC000100053234 554195351 /nfs/dbraw/zinc/19/53/51/554195351.db2.gz FYZCDIISVPQUSF-MVJHLKBCSA-N 0 0 609.770 5.129 10 0 KKAERN c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cncc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)c1 ZINC000100067194 554200083 /nfs/dbraw/zinc/20/00/83/554200083.db2.gz VDHOGVHFPFGPIP-UHFFFAOYSA-N 0 0 561.688 10.610 10 0 KKAERN CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)Oc4cc(Cl)c(Cl)cc4Cl)cc3)cc2)cc1 ZINC000100070551 554201388 /nfs/dbraw/zinc/20/13/88/554201388.db2.gz ATIHGQFTQQXJMQ-UHFFFAOYSA-N 0 0 539.886 9.769 10 0 KKAERN CC[C@@H](C)NC(=O)CN1c2c(c(C(C)(C)C)nn2-c2ccccc2Cl)[C@@H](c2cccs2)SCC1=O ZINC000037425845 554245767 /nfs/dbraw/zinc/24/57/67/554245767.db2.gz UTUYKHMKANYDCG-WAIKUNEKSA-N 0 0 531.147 5.969 10 0 KKAERN CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(C=O)cc1 ZINC000100327411 554310695 /nfs/dbraw/zinc/31/06/95/554310695.db2.gz JDINHIFHEFLORE-UHFFFAOYSA-N 0 0 574.677 7.852 10 0 KKAERN O=C(NC1(C(=O)NC(c2ccccc2)c2ccccc2)CCCC1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000048523927 554322067 /nfs/dbraw/zinc/32/20/67/554322067.db2.gz OXBYGPPLGDVWSX-UHFFFAOYSA-N 0 0 525.652 6.850 10 0 KKAERN COc1cccc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)c1OCc1ccc(Br)cc1 ZINC000048545343 554322379 /nfs/dbraw/zinc/32/23/79/554322379.db2.gz VNIWGKNSAGQZNL-JLHYYAGUSA-N 0 0 507.211 6.995 10 0 KKAERN CCOC(=O)c1ccc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCC[C@H](OCOC)C2)cc1OCC ZINC000065742924 554527280 /nfs/dbraw/zinc/52/72/80/554527280.db2.gz SGGIFJXVFAMIEC-IGKIAQTJSA-N 0 0 540.701 5.297 10 0 in-vitro KKAERN Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1 ZINC000101098466 554585493 /nfs/dbraw/zinc/58/54/93/554585493.db2.gz SDCXRGMSJGPNCB-MHZLTWQESA-N 0 0 552.538 5.141 10 0 KKAERN CC[C@@H](C)[C@@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000101436381 554772132 /nfs/dbraw/zinc/77/21/32/554772132.db2.gz OZGJSGHVOOTSQB-QVKFZJNVSA-N 0 0 559.511 5.453 10 0 KKAERN CCN(CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)c1cccc(C)c1 ZINC000101532460 554795048 /nfs/dbraw/zinc/79/50/48/554795048.db2.gz CBLLUOWAILAZTD-UHFFFAOYSA-N 0 0 557.098 5.020 10 0 KKAERN CCc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(C(F)(F)F)c4)nc(C)c3Cc3ccccc3)CC2)c1 ZINC000101656899 554819501 /nfs/dbraw/zinc/81/95/01/554819501.db2.gz MZMJGZSBNJEEIO-UHFFFAOYSA-N 0 0 559.636 6.978 10 0 KKAERN COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=S)N32)c1OC ZINC000102408725 554923029 /nfs/dbraw/zinc/92/30/29/554923029.db2.gz RFVHQPPQLBITQA-QPPBQGQZSA-N 0 0 522.001 5.625 10 0 KKAERN CSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc(-n4cccn4)cc3)c(N3CCC(O)CC3)nc2c1 ZINC000102411018 554923580 /nfs/dbraw/zinc/92/35/80/554923580.db2.gz LKJPKHBWRWEUDD-UHFFFAOYSA-N 0 0 553.688 5.539 10 0 KKAERN CC[C@@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000102854417 555086870 /nfs/dbraw/zinc/08/68/70/555086870.db2.gz XPMSLBMGBOTRSR-GOSISDBHSA-N 0 0 557.540 6.521 10 0 KKAERN COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(SC)cc3)cc2C(=O)N2CCCCC2)CC1 ZINC000103024073 555214628 /nfs/dbraw/zinc/21/46/28/555214628.db2.gz ZOIVYVGECFEPRG-UHFFFAOYSA-N 0 0 559.736 6.014 10 0 KKAERN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1 ZINC000103067842 555248288 /nfs/dbraw/zinc/24/82/88/555248288.db2.gz SYESLCNOPURKAA-GDLZYMKVSA-N 0 0 591.937 7.663 10 0 KKAERN CSc1ccc(COc2coc(CN3CCN(C(=O)c4cccc5c4-c4ccccc4C5=O)CC3)cc2=O)cc1 ZINC000103106375 555283141 /nfs/dbraw/zinc/28/31/41/555283141.db2.gz MOLHYRGDKCUEST-UHFFFAOYSA-N 0 0 552.652 5.110 10 0 KKAERN CCOCCCN(CC(=O)N(Cc1sccc1C)Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000103149626 555315863 /nfs/dbraw/zinc/31/58/63/555315863.db2.gz NWOZMZRTQCDHMK-UHFFFAOYSA-N 0 0 577.530 6.190 10 0 KKAERN Cc1ccc(-c2nc(C)c(Cc3ccccc3)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)n2)cc1 ZINC000103188894 555332509 /nfs/dbraw/zinc/33/25/09/555332509.db2.gz ZXJIYGSWZSAXOY-UHFFFAOYSA-N 0 0 577.548 5.625 10 0 KKAERN Cc1nn(-c2ccc(F)cc2)c2nc(CC3CCCCC3)nc(N3CCCN(C(=O)c4cccc5ccccc54)CC3)c12 ZINC000103431292 555413498 /nfs/dbraw/zinc/41/34/98/555413498.db2.gz UGXABTLHTUURHY-UHFFFAOYSA-N 0 0 576.720 6.892 10 0 KKAERN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(-c2ccccc2)cc1 ZINC000103432795 555415240 /nfs/dbraw/zinc/41/52/40/555415240.db2.gz QWJDNBGXFULBLX-RUZDIDTESA-N 0 0 548.624 5.581 10 0 KKAERN Cc1ccc2ccccc2c1Cn1c2ccccc2nc1[C@H](OC(=O)c1ccccc1Br)c1ccccc1 ZINC000103538273 555437079 /nfs/dbraw/zinc/43/70/79/555437079.db2.gz FXHHAIXVHOKEDF-WJOKGBTCSA-N 0 0 561.479 8.255 10 0 KKAERN C[C@@H](Sc1nncn1C)C(=O)Nc1ccc2nc(SCC(=O)n3c4ccccc4c4c3CCCC4)sc2c1 ZINC000103614207 555456278 /nfs/dbraw/zinc/45/62/78/555456278.db2.gz FERIFBRYDZBFDL-MRXNPFEDSA-N 0 0 562.746 5.810 10 0 KKAERN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1OC ZINC000103622114 555457063 /nfs/dbraw/zinc/45/70/63/555457063.db2.gz KPHQEJOJAWRRHJ-MUUNZHRXSA-N 0 0 623.200 7.011 10 0 KKAERN O=C1[C@@H]2C=C[C@@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]4C=C[C@H](C(=O)N1c1cccc(Cl)c1Cl)C2C34 ZINC000103626465 555457661 /nfs/dbraw/zinc/45/76/61/555457661.db2.gz XJOOMTPKZJFECZ-YGMKGPCUSA-N 0 0 562.236 5.584 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CCC3OCCO3)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028389332 561921928 /nfs/dbraw/zinc/92/19/28/561921928.db2.gz GTVREPKLJZRLEU-UHFFFAOYSA-N 0 0 504.414 6.052 10 0 KKAERN COc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)cc1Br ZINC000028563684 561935517 /nfs/dbraw/zinc/93/55/17/561935517.db2.gz BTNTVYWSVRKNGF-UHFFFAOYSA-N 0 0 541.405 6.506 10 0 KKAERN COc1ccc(-c2nc3n(c2CN(C)CCc2ccccn2)c(=O)c(-c2cccc(OC)c2)c(C)n3Cc2ccccc2F)cc1 ZINC000029468968 562025079 /nfs/dbraw/zinc/02/50/79/562025079.db2.gz ZDDVSOACTBAJRA-UHFFFAOYSA-N 0 0 617.725 6.413 10 0 KKAERN COC(=O)c1ccccc1[C@@H]1c2cc(I)c(N)cc2Oc2c(I)c(N)ccc21 ZINC000029470346 562025401 /nfs/dbraw/zinc/02/54/01/562025401.db2.gz ISGOSOIRIBPFPU-SFHVURJKSA-N 0 0 598.178 5.133 10 0 KKAERN CCOc1c(Br)cc(Br)cc1-c1nnc2c3ccccc3c(N3CCCC3)nn21 ZINC000033891528 562037703 /nfs/dbraw/zinc/03/77/03/562037703.db2.gz QQDMAYFIAIIPLW-UHFFFAOYSA-N 0 0 517.225 5.468 10 0 KKAERN CCCCCCN(C(=O)COc1ccccc1)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 ZINC000035072214 562044559 /nfs/dbraw/zinc/04/45/59/562044559.db2.gz QXYKSNFHPRBRDO-NDEPHWFRSA-N 0 0 532.084 6.978 10 0 KKAERN Cn1c(Br)nc2c1c(Br)c(Br)c(Br)c2Br ZINC000036144193 562048292 /nfs/dbraw/zinc/04/82/92/562048292.db2.gz KNJJVITYQSTQKE-UHFFFAOYSA-N 0 0 526.646 5.386 10 0 KKAERN 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 ZINC000035570641 562045383 /nfs/dbraw/zinc/04/53/83/562045383.db2.gz ANCMAMDWGUIQTE-PROZZQCMSA-N 0 0 500.764 6.683 10 0 KKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1ccccc1O ZINC000004096908 560194297 /nfs/dbraw/zinc/19/42/97/560194297.db2.gz SWYAYSXDWCPYPJ-DUBIXASGSA-N 0 0 502.827 11.533 10 0 in-vitro KKAERN C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@@H]1C ZINC000049872346 562689935 /nfs/dbraw/zinc/68/99/35/562689935.db2.gz HIGLJZHMTBHEQS-HWZXAUMYSA-N 0 0 556.608 5.557 10 0 biogenic,in-vitro KKAERN CC[NH+](CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl ZINC000072190226 562732988 /nfs/dbraw/zinc/73/29/88/562732988.db2.gz VZVNFRFMDNFPOM-VWLOTQADSA-N 0 0 604.962 6.434 10 0 investigational KKAERN O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000085548877 562753213 /nfs/dbraw/zinc/75/32/13/562753213.db2.gz JDALSSGOBMTZEP-NWJWHWDBSA-N 0 0 758.926 6.486 10 0 in-vivo KKAERN CC(C)c1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)cc(I)c1O ZINC000161810236 562849219 /nfs/dbraw/zinc/84/92/19/562849219.db2.gz GFBWHKKOEFXNAN-HNNXBMFYSA-N 0 0 693.057 5.076 10 0 KKAERN CCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2Cl)c2n1C(=O)[C@@H](c1ccc(Cl)cc1Cl)SC=2C(=O)OC ZINC000103976825 571370706 /nfs/dbraw/zinc/37/07/06/571370706.db2.gz JLLISNCROYCFDJ-JTVVXKTLSA-N 0 0 600.307 5.099 10 0 KKAERN CCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2Cl)c2n1C(=O)[C@@H](c1ccc(Cl)cc1Cl)SC=2C(=O)OCC ZINC000103977499 571370778 /nfs/dbraw/zinc/37/07/78/571370778.db2.gz MHWFNYRTYZSBFF-KYIYGJGQSA-N 0 0 614.334 5.489 10 0 KKAERN CC(C)(C)OC(=O)CCC1(CCC(=O)OC(C)(C)C)c2cc(Br)ccc2-c2ccc(Br)cc21 ZINC000112986036 571438589 /nfs/dbraw/zinc/43/85/89/571438589.db2.gz HGJRNYFVJMAKSY-UHFFFAOYSA-N 0 0 580.357 7.722 10 0 KKAERN C/C(Cl)=C(\C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921078 571446051 /nfs/dbraw/zinc/44/60/51/571446051.db2.gz YFFTTWXZRLUZRK-OGIBJTRNSA-N 0 0 503.211 9.472 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)Oc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921122 571446092 /nfs/dbraw/zinc/44/60/92/571446092.db2.gz PAWYMVFFEWDGMI-MOTKLJEASA-N 0 0 524.761 9.751 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921029 571446097 /nfs/dbraw/zinc/44/60/97/571446097.db2.gz AGJAOGVRZBWZKY-DBZCWKARSA-N 0 0 534.825 9.407 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921176 571446150 /nfs/dbraw/zinc/44/61/50/571446150.db2.gz ZOGSCRQVZDMYME-AGUOASCASA-N 0 0 526.915 10.627 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921169 571446179 /nfs/dbraw/zinc/44/61/79/571446179.db2.gz CAAVBJGQPSPUFA-OACHQFKTSA-N 0 0 520.798 9.750 10 0 KKAERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@H](C=C[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921290 571446251 /nfs/dbraw/zinc/44/62/51/571446251.db2.gz PKKDIFDSSAHMMO-CNNFJHTQSA-N 0 0 589.858 5.213 10 0 KKAERN CCCCCCOc1ccc(OCCOc2ccccc2/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000150342584 571458696 /nfs/dbraw/zinc/45/86/96/571458696.db2.gz SXJOJODOIDJGDQ-QHRFIEGASA-N 0 0 675.247 6.869 10 0 KKAERN COc1cc([C@H]2N(c3ccc(Cl)cc3)N=C(C(C)=O)N2c2ccc(C)cc2)cc(Br)c1OCC(=O)N1CCCCC1 ZINC000150342864 571458825 /nfs/dbraw/zinc/45/88/25/571458825.db2.gz NDICSHBWWOCEQS-WJOKGBTCSA-N 0 0 639.978 6.739 10 0 KKAERN O=C(CN1C(=O)c2ccccc2C1=O)N(Cc1cccnc1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000150346542 571460424 /nfs/dbraw/zinc/46/04/24/571460424.db2.gz MRJHOGFBTHJIGY-FZHPJRCUSA-N 0 0 683.809 5.136 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)c(=O)n2[C@H]1c1cccs1 ZINC000150347951 571460970 /nfs/dbraw/zinc/46/09/70/571460970.db2.gz UXVVGDFAJWPRNM-WUVMUOLMSA-N 0 0 687.887 7.328 10 0 KKAERN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)cc2)cc1 ZINC000150354276 571462964 /nfs/dbraw/zinc/46/29/64/571462964.db2.gz LHYVPYVHNQBBME-UHFFFAOYSA-N 0 0 733.629 8.793 10 0 KKAERN CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150416451 571485871 /nfs/dbraw/zinc/48/58/71/571485871.db2.gz NBIUECYXUOCOSU-FIRIVFDPSA-N 0 0 675.779 5.338 10 0 KKAERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@H](C=C[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000169682130 571557921 /nfs/dbraw/zinc/55/79/21/571557921.db2.gz PKKDIFDSSAHMMO-DHRAVKAJSA-N 0 0 589.858 5.213 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000209952197 571575235 /nfs/dbraw/zinc/57/52/35/571575235.db2.gz PDUVASMJZRPEOU-KSKUNFRDSA-N 0 0 501.689 5.827 10 0 KKAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1 ZINC000215679861 571584680 /nfs/dbraw/zinc/58/46/80/571584680.db2.gz FSOSLUNLZBKXMA-BQKGBBNASA-N 0 0 504.752 6.696 10 0 KKAERN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000252503472 572261822 /nfs/dbraw/zinc/26/18/22/572261822.db2.gz VCWUDVRHYBNGTF-CZIRTXAHSA-N 0 0 536.671 7.844 10 0 KKAERN Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cnc4c3ncn(C)c4=S)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000253495420 572291650 /nfs/dbraw/zinc/29/16/50/572291650.db2.gz DANWQZWOTBYLKC-MBPHXRIUSA-N 0 0 652.729 5.630 10 0 KKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C5(C)COC(c6ccccc6)OC5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537431 572300100 /nfs/dbraw/zinc/30/01/00/572300100.db2.gz YDRTYBGGZODHJY-RSYUIMEXSA-N 0 0 590.889 9.692 10 0 KKAERN Cc1ccccc1/C=C1\N=C(SCC(=O)Nc2ccccc2OC(F)(F)F)N(c2ccccc2)C1=O ZINC000254509006 572302817 /nfs/dbraw/zinc/30/28/17/572302817.db2.gz GOOJCJBGKRSDBC-QNGOZBTKSA-N 0 0 511.525 6.009 10 0 KKAERN O=C(CSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1ccccc1)Nc1ccccc1OC(F)(F)F ZINC000254866384 572303873 /nfs/dbraw/zinc/30/38/73/572303873.db2.gz GZWKXQMBBWNLDN-ZHZULCJRSA-N 0 0 531.943 6.354 10 0 KKAERN CCSCc1ccc(/C=C/c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)Cc4cccs4)C[C@H]2C(=O)N3)cc1 ZINC000004201117 291943526 /nfs/dbraw/zinc/94/35/26/291943526.db2.gz UPHISZCLKSWNNP-LQXRIIGYSA-N 0 0 531.703 5.066 10 0 KKAERN O=C(N[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000067870541 291992294 /nfs/dbraw/zinc/99/22/94/291992294.db2.gz XUTNFOSHFZGUKB-JWQCQUIFSA-N 0 0 545.533 5.211 10 0 KKAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3cccc4ccccc43)c(=O)n2[C@H]1c1ccccc1OC ZINC000003765891 552414317 /nfs/dbraw/zinc/41/43/17/552414317.db2.gz UNPNWWUNISSXEF-UTAOYMJKSA-N 0 0 590.701 5.539 10 0 KKAERN CC(=O)Nc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)[nH]2)cc1 ZINC000006014813 552518770 /nfs/dbraw/zinc/51/87/70/552518770.db2.gz AAOCSSPIJQMBGV-UHFFFAOYSA-N 0 0 511.217 6.894 10 0 KKAERN O=C(Cc1ccccc1)N(Cc1cccnc1)[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(F)c1 ZINC000008695426 553121719 /nfs/dbraw/zinc/12/17/19/553121719.db2.gz YHCLSJUWMXWHOZ-HKBQPEDESA-N 0 0 538.623 5.009 10 0 KKAERN C[C@@H]1CCC[C@@H](NC(=O)[C@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)[C@@H]1C ZINC000009836206 553310733 /nfs/dbraw/zinc/31/07/33/553310733.db2.gz FGTSIBGVNLBEHT-UOPMXTKVSA-N 0 0 506.828 5.241 10 0 KKAERN Cc1c(C(=O)Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000012369509 553360135 /nfs/dbraw/zinc/36/01/35/553360135.db2.gz QVVRIGCKOFDGAC-UHFFFAOYSA-N 0 0 513.465 8.095 10 0 KKAERN CCc1ccc(S(=O)(=O)N2Cc3c4c(sc3-n3cccc3[C@H]2c2cccc(C)c2)CCCC4)cc1 ZINC000013368874 553458803 /nfs/dbraw/zinc/45/88/03/553458803.db2.gz XWUGRLDQATXHBJ-MUUNZHRXSA-N 0 0 502.705 6.582 10 0 KKAERN CCOc1cccc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccc(Cl)cc1Cl ZINC000013730146 553487107 /nfs/dbraw/zinc/48/71/07/553487107.db2.gz LIQUYCAWVYOBRO-XMMPIXPASA-N 0 0 513.421 6.238 10 0 KKAERN CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000016486711 553566022 /nfs/dbraw/zinc/56/60/22/553566022.db2.gz XKLRITCKXNSQJP-BVTHQAJISA-N 0 0 503.624 5.471 10 0 KKAERN CCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000020175676 553602089 /nfs/dbraw/zinc/60/20/89/553602089.db2.gz AGAQEIYXUJVRAU-UNOMPAQXSA-N 0 0 508.459 6.252 10 0 KKAERN c1ccc(CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000072130347 553641519 /nfs/dbraw/zinc/64/15/19/553641519.db2.gz GQMVOFUMWKGWCK-WAXWMDJUSA-N 0 0 538.640 6.213 10 0 in-vitro KKAERN CCO[P@](=O)(CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)OCc1ccccc1 ZINC000072130394 553641536 /nfs/dbraw/zinc/64/15/36/553641536.db2.gz VNKSWNXKCSPUKO-ULIGUGTHSA-N 0 0 680.893 6.682 10 0 in-vitro KKAERN CCO[P@@](=O)(CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)OCc1ccccc1 ZINC000072130391 553641551 /nfs/dbraw/zinc/64/15/51/553641551.db2.gz VNKSWNXKCSPUKO-BXUNVQMHSA-N 0 0 680.893 6.682 10 0 in-vitro KKAERN c1ccc(CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000072130345 553641563 /nfs/dbraw/zinc/64/15/63/553641563.db2.gz GQMVOFUMWKGWCK-GWDGMKGKSA-N 0 0 538.640 6.213 10 0 in-vitro KKAERN CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)[C@@H](CSCc1ccccc1)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C ZINC000072130397 553641699 /nfs/dbraw/zinc/64/16/99/553641699.db2.gz LBVUQDRAXRBVLE-SANMLTNESA-N 0 0 652.895 5.259 10 0 in-vitro KKAERN CC(C)[C@@H](NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)OCc1ccccc1 ZINC000072130416 553641785 /nfs/dbraw/zinc/64/17/85/553641785.db2.gz MGBJPNDAJWSIAT-HUESYALOSA-N 0 0 683.856 8.705 10 0 in-vitro KKAERN Cc1ncsc1/C=C\C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1 ZINC000072132463 553643791 /nfs/dbraw/zinc/64/37/91/553643791.db2.gz PWLXILYCJRRXMU-VBORYMHYSA-N 0 0 607.757 5.694 10 0 in-vitro KKAERN CC(=O)O[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077272559 553656928 /nfs/dbraw/zinc/65/69/28/553656928.db2.gz VFPYLVFMSKNGCQ-FGZSBDNFSA-N 0 0 582.693 6.247 10 0 in-vitro KKAERN COc1ccc(C(OCCCCCCNC(=O)OCCSCCO)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000077273572 553657598 /nfs/dbraw/zinc/65/75/98/553657598.db2.gz RSIVUWCASYZRIK-UHFFFAOYSA-N 0 0 567.748 6.024 10 0 in-vitro KKAERN CCS[C@@H]1O[C@@H]2CO[C@H](c3ccc(OC)cc3)O[C@@H]2[C@H](OCOc2ccc(OC)cc2)[C@H]1OCOc1ccc(OC)cc1 ZINC000077292307 553659331 /nfs/dbraw/zinc/65/93/31/553659331.db2.gz GOMWIHWAXYLDIY-HBWHCFBTSA-N 0 0 614.713 5.448 10 0 in-vitro KKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4C=C(CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000077292940 553659914 /nfs/dbraw/zinc/65/99/14/553659914.db2.gz NKMFFYOPQZINKX-IGURBHSZSA-N 0 0 604.766 8.907 10 0 in-vitro KKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)[C@@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000077301583 553661343 /nfs/dbraw/zinc/66/13/43/553661343.db2.gz LJHWVATXTHUFLV-XLFICNMZSA-N 0 0 620.765 8.323 10 0 in-vitro KKAERN CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1ccc(C)cc1 ZINC000020641269 553681781 /nfs/dbraw/zinc/68/17/81/553681781.db2.gz OWGCCMFJUKDDLZ-OBTVHEKISA-N 0 0 508.043 5.846 10 0 KKAERN CCCOc1c(Br)cc(Br)cc1C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020929855 553704455 /nfs/dbraw/zinc/70/44/55/553704455.db2.gz PFWBCGRWHRMYMY-IBGZPJMESA-N 0 0 510.226 5.267 10 0 KKAERN COc1ccc(CC(=O)N2CCN(C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023435482 553776782 /nfs/dbraw/zinc/77/67/82/553776782.db2.gz YMUJUZCXOKGNAO-MHZLTWQESA-N 0 0 515.000 5.272 10 0 KKAERN COc1cc(OC)cc(-n2c(CCC(=O)NCc3cc(F)cc(F)c3)cc3c2-c2ccccc2CC3)c1 ZINC000025156746 553799387 /nfs/dbraw/zinc/79/93/87/553799387.db2.gz DMSDERZVJPMBGR-UHFFFAOYSA-N 0 0 502.561 5.787 10 0 KKAERN CCC(CC)CC(=O)c1c(O)c2cc(OC)c(OC)c(OC)c2c(-c2ccc(OC)c(OC)c2)c1C(=O)OC ZINC000003960894 561691140 /nfs/dbraw/zinc/69/11/40/561691140.db2.gz QEJQEIIPZKQCNP-UHFFFAOYSA-N 0 0 540.609 6.051 10 0 KKAERN CCCC[N@H+](CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(-c2ccccc2C)c1 ZINC000003973581 561691822 /nfs/dbraw/zinc/69/18/22/561691822.db2.gz GAQHYZNOMLXSEA-PMERELPUSA-N 0 0 538.798 7.171 10 0 in-vitro KKAERN CC[C@H]1CCCCN1C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O ZINC000008583571 561705879 /nfs/dbraw/zinc/70/58/79/561705879.db2.gz CEEUXCHLTHISIW-QFIPXVFZSA-N 0 0 523.054 5.738 10 0 KKAERN CON(C)C(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C ZINC000033571593 553962926 /nfs/dbraw/zinc/96/29/26/553962926.db2.gz PPCGNIONQKAWQY-RUZDIDTESA-N 0 0 506.668 5.625 10 0 in-vitro KKAERN NC(=O)c1cc(C(F)(F)F)c2cc(-c3cccc4c3C(=O)OC43c4ccccc4Oc4ccccc43)ccc2n1 ZINC000097972157 553966092 /nfs/dbraw/zinc/96/60/92/553966092.db2.gz MSIPIYVAQSEZKS-UHFFFAOYSA-N 0 0 538.481 6.588 10 0 KKAERN CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)NCCc1ccccn1 ZINC000034686663 553988489 /nfs/dbraw/zinc/98/84/89/553988489.db2.gz ORUJPCHJZJAEGI-SMCANUKXSA-N 0 0 513.682 5.427 10 0 KKAERN COc1cccc(NC(=O)c2ccc(C)nc2C2CCN(C(=O)c3cccc(Br)c3)CC2)c1 ZINC000034729046 553997107 /nfs/dbraw/zinc/99/71/07/553997107.db2.gz HJPIPGNTSUOSLK-UHFFFAOYSA-N 0 0 508.416 5.433 10 0 KKAERN O=C(Cc1cccs1)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1)C1CC1 ZINC000035708131 554065474 /nfs/dbraw/zinc/06/54/74/554065474.db2.gz QSEGBOAJKJUDNH-NDEPHWFRSA-N 0 0 502.039 5.862 10 0 KKAERN O=C(Cc1cccs1)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1cccc(Cl)c1)C1CC1 ZINC000035708132 554065517 /nfs/dbraw/zinc/06/55/17/554065517.db2.gz QSEGBOAJKJUDNH-MUUNZHRXSA-N 0 0 502.039 5.862 10 0 KKAERN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(F)cc1)C(=O)CSc1ccccc1 ZINC000035708113 554065543 /nfs/dbraw/zinc/06/55/43/554065543.db2.gz PKBJJZKNGKEHIO-PMERELPUSA-N 0 0 513.638 6.082 10 0 KKAERN CC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(F)c1)C(=O)Nc1ccccc1C(F)(F)F ZINC000035829862 554079868 /nfs/dbraw/zinc/07/98/68/554079868.db2.gz CAESZQCLNPHZIM-DEOSSOPVSA-N 0 0 502.512 5.520 10 0 KKAERN CCn1cc([C@H](CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21 ZINC000035872234 554086562 /nfs/dbraw/zinc/08/65/62/554086562.db2.gz JOWPFCXEIVTIIV-DGPALRBDSA-N 0 0 516.641 7.012 10 0 KKAERN CC[C@@H]1Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035886882 554088523 /nfs/dbraw/zinc/08/85/23/554088523.db2.gz RTYDVUSMZLQCDB-RPBOFIJWSA-N 0 0 511.043 5.718 10 0 KKAERN CCOc1cccc2c1cc(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)n2Cc1ccccc1C ZINC000035927942 554101453 /nfs/dbraw/zinc/10/14/53/554101453.db2.gz CCDKNILWKASJSI-UHFFFAOYSA-N 0 0 511.622 5.083 10 0 KKAERN COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cc(OC)cc(OC)c1 ZINC000098017393 554107975 /nfs/dbraw/zinc/10/79/75/554107975.db2.gz MKAZCUUECUTHSP-UHFFFAOYSA-N 0 0 612.649 5.956 10 0 KKAERN C[C@H](c1ccccc1)N(Cc1nc(C(=O)NCc2cccnc2)co1)Cc1cccc(Oc2ccccc2)c1 ZINC000036072160 554169713 /nfs/dbraw/zinc/16/97/13/554169713.db2.gz PYLLYKGKUAPYIN-XMMPIXPASA-N 0 0 518.617 6.555 10 0 KKAERN CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3cccc(Cl)c3)n2CCc2ccc(OC)c(OC)c2)cc1 ZINC000100053115 554195194 /nfs/dbraw/zinc/19/51/94/554195194.db2.gz KWOFXYJUIZOVEH-YCNYHXFESA-N 0 0 586.179 6.393 10 0 KKAERN O=C(Cc1ccccc1)Nc1cccc([C@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)NCc2ccccc2)c1 ZINC000036218608 554208072 /nfs/dbraw/zinc/20/80/72/554208072.db2.gz CZWNQGQVSWJAKE-XZWHSSHBSA-N 0 0 519.601 5.246 10 0 KKAERN CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1 ZINC000039280116 554278566 /nfs/dbraw/zinc/27/85/66/554278566.db2.gz GAAHSFKFIMENOG-UHFFFAOYSA-N 0 0 602.070 5.242 10 0 in-vitro KKAERN Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCC1)O2 ZINC000048533782 554322327 /nfs/dbraw/zinc/32/23/27/554322327.db2.gz SJCAAQXTFPQIJG-JOCHJYFZSA-N 0 0 512.245 7.179 10 0 KKAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C[C@@H]1C ZINC000059525752 554406440 /nfs/dbraw/zinc/40/64/40/554406440.db2.gz ZPSOLCVMTMSZGQ-UZTOHYMASA-N 0 0 602.982 5.496 10 0 KKAERN O=C(CCc1ccccc1)c1ccccc1OCC(O)COc1ccccc1C(=O)CCc1ccccc1 ZINC000065742998 554527616 /nfs/dbraw/zinc/52/76/16/554527616.db2.gz UHIVCAOXVHTEAY-UHFFFAOYSA-N 0 0 508.614 6.136 10 0 in-vitro KKAERN Nc1c(C(=O)Nc2ncc(Br)cc2Br)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 ZINC000101112491 554642096 /nfs/dbraw/zinc/64/20/96/554642096.db2.gz JMDWTBHDOMCXEL-UHFFFAOYSA-N 0 0 580.305 7.385 10 0 KKAERN O=C(C(c1ccccc1)c1ccccc1)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1 ZINC000101621712 554809576 /nfs/dbraw/zinc/80/95/76/554809576.db2.gz AIXZSZZWKQJGLE-UHFFFAOYSA-N 0 0 567.714 8.212 10 0 KKAERN Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)CN3Cc3ccccc3C(F)(F)F)ccc2s1 ZINC000101774975 554837900 /nfs/dbraw/zinc/83/79/00/554837900.db2.gz SYPYTLIXZLFPLZ-QPPBQGQZSA-N 0 0 545.627 7.137 10 0 KKAERN Cc1nn(-c2ccc(F)cc2)c2nc(CCC(C)C)nc(N3CCCN(C(=O)Nc4ccc(Cl)cc4)CC3)c12 ZINC000102084849 554876280 /nfs/dbraw/zinc/87/62/80/554876280.db2.gz SKBLBSVAIPZRHV-UHFFFAOYSA-N 0 0 550.082 6.249 10 0 KKAERN O=C(CN(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1Cl ZINC000102264454 554905205 /nfs/dbraw/zinc/90/52/05/554905205.db2.gz JAUWDDLLFLTIOY-MHZLTWQESA-N 0 0 569.466 6.193 10 0 KKAERN COc1ccccc1N1CCN(c2ccc(NC(=O)Nc3ccc(C)cc3)cc2C(=O)NC2CCCCC2)CC1 ZINC000103024578 555215129 /nfs/dbraw/zinc/21/51/29/555215129.db2.gz GMCKPDQMZGIDHT-UHFFFAOYSA-N 0 0 541.696 6.037 10 0 KKAERN COCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C(C)C)cc1)C(=O)C(c1ccccc1)c1ccccc1 ZINC000103077025 555255795 /nfs/dbraw/zinc/25/57/95/555255795.db2.gz CUMYAMSSIOEDAX-UMSFTDKQSA-N 0 0 549.715 5.850 10 0 KKAERN CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1cccc(Oc2ccccc2)c1)C(=O)c1ccc2ccccc2c1 ZINC000103077118 555256088 /nfs/dbraw/zinc/25/60/88/555256088.db2.gz HJBYYZHNLGSPAO-UUWRZZSWSA-N 0 0 543.667 6.916 10 0 KKAERN COCCCNC(=O)c1cc(NC(=O)Nc2ccccc2Br)ccc1N1CCc2ccccc2C1 ZINC000103105724 555282743 /nfs/dbraw/zinc/28/27/43/555282743.db2.gz MQXTYLYLLTZIDS-UHFFFAOYSA-N 0 0 537.458 5.422 10 0 KKAERN O=C(NCc1ccc(-c2ccccc2)cc1)c1cncn1-c1cccc(-c2cccc3c4ccccc4sc32)c1 ZINC000103135414 555305004 /nfs/dbraw/zinc/30/50/04/555305004.db2.gz PLNQBGXLGYYYTL-UHFFFAOYSA-N 0 0 535.672 8.504 10 0 KKAERN Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(c5cccc(Cl)c5)CC4)n3)C[C@H]2C)c1 ZINC000103144189 555312244 /nfs/dbraw/zinc/31/22/44/555312244.db2.gz XXFYNUCEBQQVLL-OAQYLSRUSA-N 0 0 614.603 5.275 10 0 KKAERN O=C(Nc1ccc([C@H]2OC(=O)N(Cc3ccccc3)[C@H]2C(=O)Nc2ccc(F)cc2)cc1)c1ccccc1F ZINC000103166986 555323361 /nfs/dbraw/zinc/32/33/61/555323361.db2.gz ZSCUFSCFJILFDM-KAYWLYCHSA-N 0 0 527.527 5.918 10 0 KKAERN CCCCc1nc2c(c(C)nn2-c2ccc(F)cc2)c(N2CCN(C(=O)c3ccccc3Br)CC2)n1 ZINC000103178293 555328308 /nfs/dbraw/zinc/32/83/08/555328308.db2.gz WGFFLXKPTQATNJ-UHFFFAOYSA-N 0 0 551.464 5.331 10 0 KKAERN COc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCCCC2)CC1 ZINC000103179211 555328547 /nfs/dbraw/zinc/32/85/47/555328547.db2.gz JJQAPCJJYWWXGE-UHFFFAOYSA-N 0 0 548.687 6.053 10 0 KKAERN O=C(CN(C[C@H]1CCCO1)C(=O)c1ccc(F)cc1)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000103191633 555333591 /nfs/dbraw/zinc/33/35/91/555333591.db2.gz ROLMLMPSURNHEY-ILBGXUMGSA-N 0 0 543.060 5.367 10 0 KKAERN CCOCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000103203699 555338586 /nfs/dbraw/zinc/33/85/86/555338586.db2.gz BUTXTAKPVLCELY-SSEXGKCCSA-N 0 0 548.730 5.493 10 0 KKAERN O=C(Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NCCc2ccccn2)cc1)c1ccc(F)cc1 ZINC000103323765 555359014 /nfs/dbraw/zinc/35/90/14/555359014.db2.gz QFWYULFWVMNCQT-NSOVKSMOSA-N 0 0 556.569 5.033 10 0 KKAERN O=C(Cc1ccc(F)cc1)N(CC(=O)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1)Cc1ccccc1 ZINC000103386664 555374311 /nfs/dbraw/zinc/37/43/11/555374311.db2.gz KCGIGIQJLGINRW-AREMUKBSSA-N 0 0 547.030 5.854 10 0 KKAERN Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2cc(=O)n1CCc1c[nH]c2ccccc12 ZINC000103408940 555394691 /nfs/dbraw/zinc/39/46/91/555394691.db2.gz GTCANCPIVTXSIC-UHFFFAOYSA-N 0 0 509.009 5.688 10 0 KKAERN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Br)c2)s1)c1ccc(C(F)(F)F)cc1 ZINC000103432816 555415205 /nfs/dbraw/zinc/41/52/05/555415205.db2.gz UXZHLVAPUOKTER-FQEVSTJZSA-N 0 0 575.410 5.966 10 0 KKAERN COc1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N/c2cc(Cl)ccc2Cl)cc1OC ZINC000103616324 555456251 /nfs/dbraw/zinc/45/62/51/555456251.db2.gz KPXFDXAWIVJPBX-SLEBQGDGSA-N 0 0 525.910 7.731 10 0 KKAERN CCc1sc(N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(OC)cc2)nc1-c1ccc(OC(=O)c2ccccc2)cc1 ZINC000103622122 555457049 /nfs/dbraw/zinc/45/70/49/555457049.db2.gz VXWAPWGERMQDGE-WJOKGBTCSA-N 0 0 589.717 7.965 10 0 KKAERN CC(=O)Oc1ccc(OCP(=O)(COc2ccc(OC(C)=O)cc2)COc2ccc(OC(C)=O)cc2)cc1 ZINC000103623639 555457209 /nfs/dbraw/zinc/45/72/09/555457209.db2.gz FPSXYAKJFIDFHE-UHFFFAOYSA-N 0 0 542.477 5.235 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@H](C)Oc2cccc(O[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)c2I)c(C)c1 ZINC000103638772 555460077 /nfs/dbraw/zinc/46/00/77/555460077.db2.gz ZVOKSLMZXDIXPR-GOTSBHOMSA-N 0 0 614.524 6.954 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CCN3CCN(C)C3=O)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028360718 561916721 /nfs/dbraw/zinc/91/67/21/561916721.db2.gz MKQURHOQZHPDCJ-UHFFFAOYSA-N 0 0 530.456 5.657 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CCc3ccccc3OC)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028389509 561921940 /nfs/dbraw/zinc/92/19/40/561921940.db2.gz RBBWIQSVRIEEHC-UHFFFAOYSA-N 0 0 538.475 7.541 10 0 KKAERN Cc1noc(/C(=C\c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc43)c2)c2ccc(S(C)(=O)=O)cc2)n1 ZINC000028529662 561934325 /nfs/dbraw/zinc/93/43/25/561934325.db2.gz YYGZHVJDHMMABU-QRQIAZFYSA-N 0 0 587.723 5.865 10 0 KKAERN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000028568924 561937660 /nfs/dbraw/zinc/93/76/60/561937660.db2.gz VCQDNEMHUASJMM-IOSPBWAASA-N 0 0 562.835 7.863 10 0 KKAERN O=C(Nc1cccc2ccc(O)cc21)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1ccc(C(F)(F)F)cc1 ZINC000028959087 561983767 /nfs/dbraw/zinc/98/37/67/561983767.db2.gz OKQJAECBEIPRAR-VPUSJEBWSA-N 0 0 508.515 7.166 10 0 KKAERN Cc1cc(-c2ccccc2)nc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)n1 ZINC000040835562 562079994 /nfs/dbraw/zinc/07/99/94/562079994.db2.gz YRXWBECDVAJGJB-LJQANCHMSA-N 0 0 505.235 5.756 10 0 KKAERN Cc1cc(-c2ccccc2)nc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)n1 ZINC000040835560 562080053 /nfs/dbraw/zinc/08/00/53/562080053.db2.gz YRXWBECDVAJGJB-IBGZPJMESA-N 0 0 505.235 5.756 10 0 KKAERN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21 ZINC000049853510 562688929 /nfs/dbraw/zinc/68/89/29/562688929.db2.gz ZAHZPIJEVUKLOA-JQJBXXCASA-N 0 0 559.666 5.338 10 0 KKAERN CN1C(=O)/C(=C/c2ccccc2Cl)Sc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000058582509 562699949 /nfs/dbraw/zinc/69/99/49/562699949.db2.gz WPXADSAODKSIAP-YUMHPJSZSA-N 0 0 548.064 5.136 10 0 KKAERN O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2OC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000096928945 562802981 /nfs/dbraw/zinc/80/29/81/562802981.db2.gz DHKUAWARIDEGPI-QQIQMRLBSA-N 0 0 728.845 7.181 10 0 KKAERN CN(C)c1ccc([C@@]2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)c3ccccc3NC2=O)cc1 ZINC000096937480 562804234 /nfs/dbraw/zinc/80/42/34/562804234.db2.gz OSGJVWISNDQDJK-YTTGMZPUSA-N 0 0 513.682 5.048 10 0 KKAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)c(Cl)c4)nc3c2)c1F ZINC000096937593 562804266 /nfs/dbraw/zinc/80/42/66/562804266.db2.gz GKQHAHJCZUMIJT-UHFFFAOYSA-N 0 0 540.379 5.614 10 0 KKAERN COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@@H]1c3c(cc(O)c(C)c3OC)O[C@](c3ccccc3)(O2)[C@H]1O ZINC000195876508 562872391 /nfs/dbraw/zinc/87/23/91/562872391.db2.gz VVMNOJJSVJYOFS-PAPLSHODSA-N 0 0 538.596 5.915 10 0 KKAERN Cc1cc(C)c(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1 ZINC000106885798 571418427 /nfs/dbraw/zinc/41/84/27/571418427.db2.gz ZEZZONGTVLPZOR-RNPORBBMSA-N 0 0 576.784 6.277 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921046 571446048 /nfs/dbraw/zinc/44/60/48/571446048.db2.gz XXTAHAQGGBPUCT-FLFWOSPYSA-N 0 0 500.808 9.596 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921123 571446038 /nfs/dbraw/zinc/44/60/38/571446038.db2.gz INVWXABPNWDEQY-LLHZKFLPSA-N 0 0 506.840 9.970 10 0 KKAERN C/C(Cl)=C(\C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921081 571446042 /nfs/dbraw/zinc/44/60/42/571446042.db2.gz YFFTTWXZRLUZRK-OSHNRXSJSA-N 0 0 503.211 9.472 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921114 571446050 /nfs/dbraw/zinc/44/60/50/571446050.db2.gz BSAVYQPMCMZNHH-KHBOIXRGSA-N 0 0 524.761 9.751 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921096 571446063 /nfs/dbraw/zinc/44/60/63/571446063.db2.gz UXAMHORJWKNWPU-QXWSREICSA-N 0 0 550.893 10.124 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)Oc5ccccc5F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921117 571446080 /nfs/dbraw/zinc/44/60/80/571446080.db2.gz BSAVYQPMCMZNHH-ZPDONWSWSA-N 0 0 524.761 9.751 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920974 571446095 /nfs/dbraw/zinc/44/60/95/571446095.db2.gz KESXKGXHHQLNJU-UFTZJYGHSA-N 0 0 525.217 9.907 10 0 KKAERN CC[C@H](C)CC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921132 571446136 /nfs/dbraw/zinc/44/61/36/571446136.db2.gz BWCOPJCPHSJBGZ-FOZHZMHQSA-N 0 0 500.877 10.092 10 0 KKAERN CCc1cccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118921145 571446146 /nfs/dbraw/zinc/44/61/46/571446146.db2.gz DPYUJRAGIZLQFE-LAOQWHIMSA-N 0 0 534.825 10.174 10 0 KKAERN Cc1cccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118921134 571446148 /nfs/dbraw/zinc/44/61/48/571446148.db2.gz QCRCKHRUHHEQLK-AGUOASCASA-N 0 0 520.798 9.920 10 0 KKAERN CC[C@@H](C)CC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921131 571446162 /nfs/dbraw/zinc/44/61/62/571446162.db2.gz BWCOPJCPHSJBGZ-BFIIICBISA-N 0 0 500.877 10.092 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921178 571446171 /nfs/dbraw/zinc/44/61/71/571446171.db2.gz ZOGSCRQVZDMYME-OACHQFKTSA-N 0 0 526.915 10.627 10 0 KKAERN COc1cc(COC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc(OC)c1OC ZINC000118921150 571446172 /nfs/dbraw/zinc/44/61/72/571446172.db2.gz CWFDOCQDCMPXOR-ARVFWTILSA-N 0 0 624.903 10.166 10 0 KKAERN Cc1cccc(OC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118921135 571446173 /nfs/dbraw/zinc/44/61/73/571446173.db2.gz QCRCKHRUHHEQLK-OACHQFKTSA-N 0 0 520.798 9.920 10 0 KKAERN CCCOc1c2cccc1Cc1cc(N)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(N)cc(c1O)C2 ZINC000136576766 571449470 /nfs/dbraw/zinc/44/94/70/571449470.db2.gz QTSAFVKBDDINSC-UHFFFAOYSA-N 0 0 538.688 6.516 10 0 KKAERN CCOC(=O)[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)NC(C)=O ZINC000150342429 571458638 /nfs/dbraw/zinc/45/86/38/571458638.db2.gz HXNJCVUANVPHHP-MRXNPFEDSA-N 0 0 846.963 5.213 10 0 in-vitro KKAERN CC(=O)O[C@H]1[C@H](OC(=N)C(Cl)(Cl)Cl)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000150350093 571461730 /nfs/dbraw/zinc/46/17/30/571461730.db2.gz PBGJEKBBQZONHS-RQKPWJHBSA-N 0 0 636.956 6.395 10 0 KKAERN COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)oc3cc(-c5[nH]c(-c6ccc(OC)cc6)nc5-c5ccccc5)ccc34)[nH]2)cc1 ZINC000150356824 571463260 /nfs/dbraw/zinc/46/32/60/571463260.db2.gz IGVDTWWBLNWVAC-UHFFFAOYSA-N 0 0 664.765 11.051 10 0 KKAERN c1[nH]c2ccccc2c1-c1nc(-c2ccccc2)c(-c2ccc3c(c2)oc2cc(-c4[nH]c(-c5c[nH]c6ccccc65)nc4-c4ccccc4)ccc23)[nH]1 ZINC000150356816 571463263 /nfs/dbraw/zinc/46/32/63/571463263.db2.gz JXKMUELQEDLZST-UHFFFAOYSA-N 0 0 682.787 11.997 10 0 KKAERN C[C@H](Sc1nnc(Cc2cccc3ccccc32)n1C)C(=O)Nc1ccc2nc(SCC(=O)n3c4ccccc4c4c3CCCC4)sc2c1 ZINC000150357495 571463378 /nfs/dbraw/zinc/46/33/78/571463378.db2.gz ULVKJRZYLHNOIZ-QHCPKHFHSA-N 0 0 702.931 8.554 10 0 KKAERN COc1ccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)[C@@H](c3ccc(Cl)cc3Cl)C2)cc1F ZINC000150361789 571463910 /nfs/dbraw/zinc/46/39/10/571463910.db2.gz IBTGKELIQSRDKY-HHHXNRCGSA-N 0 0 647.581 6.641 10 0 KKAERN COc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OC ZINC000150435877 571496005 /nfs/dbraw/zinc/49/60/05/571496005.db2.gz VLQRSGBHTQFZSJ-PMERELPUSA-N 0 0 652.714 5.492 10 0 KKAERN CCOC(=O)C1=c2/c(=C/c3c(F)cccc3Cl)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2c(F)cccc2Cl)S1 ZINC000150439766 571497486 /nfs/dbraw/zinc/49/74/86/571497486.db2.gz NQZSGBACACUMRH-MIWMXLOXSA-N 0 0 649.524 5.117 10 0 KKAERN Cc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000169680874 571557265 /nfs/dbraw/zinc/55/72/65/571557265.db2.gz XNBUPFOVFSCFRH-PPHZAIPVSA-N 0 0 542.532 5.684 10 0 KKAERN CC1=CC2(C)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3C1[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000215705977 571584921 /nfs/dbraw/zinc/58/49/21/571584921.db2.gz SKKSYTVULWFXOQ-XZDBYHQQSA-N 0 0 564.252 5.808 10 0 KKAERN CC(=O)N1CCN(C[C@H](O)C[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1 ZINC000407987058 572157081 /nfs/dbraw/zinc/15/70/81/572157081.db2.gz WOJXCOPRZJDAKW-MRXRVSEISA-N 0 0 542.742 5.659 10 0 KKAERN C[C@@H](Oc1ccccc1)C(=O)Nc1ccc([S@](=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)cc1 ZINC000239402673 572194561 /nfs/dbraw/zinc/19/45/61/572194561.db2.gz QYVANCFTCNGKCQ-RJFZYGGSSA-N 0 0 528.630 5.665 10 0 KKAERN CO[C@]1(C)O[C@@H]2O[C@H](COCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@@H]2O1 ZINC000242592334 572198718 /nfs/dbraw/zinc/19/87/18/572198718.db2.gz OQCBMIBQRLNIFF-PTLNFTKOSA-N 0 0 609.930 6.795 10 0 KKAERN CC(=O)c1ccc(N2CCN(C(=O)CSC3=NC(=Cc4ccc(OCc5ccccc5)cc4)C(=O)N3c3ccccc3)CC2)cc1 ZINC000254763054 572303511 /nfs/dbraw/zinc/30/35/11/572303511.db2.gz GBFPVEOWXLZAOY-BCJTWVECSA-N 0 0 630.770 6.294 10 0 KKAERN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)CC[C@]23C)C1(C)C ZINC000096023628 290681921 /nfs/dbraw/zinc/68/19/21/290681921.db2.gz MYKPKZPRXSYQEQ-QCPMDXGFSA-N 0 0 502.780 7.312 10 0 biogenic,in-vitro KKAERN CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23 ZINC000044281738 291917614 /nfs/dbraw/zinc/91/76/14/291917614.db2.gz MJJWBJFYYRAYKU-OPKNDJPNSA-N 0 0 562.574 7.099 10 0 biogenic,in-vitro KKAERN COc1cc(OC)c([C@H](O)[C@@H]2[C@@H](c3c(OC)cc(OC)c4ccc(=O)oc43)C=C(C)CC2(C)C)c2oc(=O)ccc12 ZINC000096023598 291972328 /nfs/dbraw/zinc/97/23/28/291972328.db2.gz VCSIERORKAMAIV-FWEOMDSASA-N 0 0 562.615 5.743 10 0 KKAERN COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@H]1c3c(cc(O)c(C)c3OC)O[C@@](c3ccccc3)(O2)[C@H]1O ZINC000238770171 291976264 /nfs/dbraw/zinc/97/62/64/291976264.db2.gz VVMNOJJSVJYOFS-LODAWWIDSA-N 0 0 538.596 5.915 10 0 KKAERN COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N[C@@H](C)c3ccccc3)cs2)cc1 ZINC000000700484 551529112 /nfs/dbraw/zinc/52/91/12/551529112.db2.gz RPWXJIMCCJUMTO-QFIPXVFZSA-N 0 0 545.705 5.905 10 0 KKAERN O=C(Nc1cc(Cl)ccc1O)c1ccc(Oc2ccc(C(=O)Nc3cc(Cl)ccc3O)cc2)cc1 ZINC000000822805 551544314 /nfs/dbraw/zinc/54/43/14/551544314.db2.gz USWGFNQNRAPYKY-UHFFFAOYSA-N 0 0 509.345 6.702 10 0 KKAERN C[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3)cc2)cc1 ZINC000001191699 551621845 /nfs/dbraw/zinc/62/18/45/551621845.db2.gz QYVANCFTCNGKCQ-VXKWHMMOSA-N 0 0 528.630 5.665 10 0 KKAERN Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc(N(C)C)cc2)c2c[nH]c3ccccc32)n1 ZINC000001407864 551662729 /nfs/dbraw/zinc/66/27/29/551662729.db2.gz FMJFOZXXAZNJEH-PMERELPUSA-N 0 0 579.730 5.537 10 0 KKAERN COc1ccc(NC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)cc1 ZINC000001481922 551682729 /nfs/dbraw/zinc/68/27/29/551682729.db2.gz DDJKTQDAEYPACV-UHFFFAOYSA-N 0 0 519.030 5.240 10 0 in-man KKAERN Cc1ccc(C(=O)N2c3ccc([C@@]4(C)CC(C)(C)N(C(=O)c5ccc(C)cc5)c5ccccc54)cc3C(C)=CC2(C)C)cc1 ZINC000002069418 551746676 /nfs/dbraw/zinc/74/66/76/551746676.db2.gz OVFDOFBOWAERBV-RRHRGVEJSA-N 0 0 582.788 9.281 10 0 KKAERN Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc43)c2)c2ccc(S(C)(=O)=O)cc2)n1 ZINC000003964061 552424241 /nfs/dbraw/zinc/42/42/41/552424241.db2.gz YYGZHVJDHMMABU-OGLMXYFKSA-N 0 0 587.723 5.865 10 0 in-vivo KKAERN CCCOc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2 ZINC000004262448 552454352 /nfs/dbraw/zinc/45/43/52/552454352.db2.gz JJYQEKZDWWUIQB-UHFFFAOYSA-N 0 0 508.658 7.352 10 0 KKAERN O[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000005273888 552496263 /nfs/dbraw/zinc/49/62/63/552496263.db2.gz OGOMAWHSXRDAKZ-QLAJLQEUSA-N 0 0 540.656 5.677 10 0 in-vitro KKAERN CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c2ccccc12 ZINC000008711308 553125816 /nfs/dbraw/zinc/12/58/16/553125816.db2.gz XCGHSHQRZGGDCV-ACHQHTMYSA-N 0 0 619.743 5.751 10 0 KKAERN CCCCOc1ccc(C(=O)Oc2cccc3c(OC(=O)c4ccc(OCCCC)cc4)cccc23)cc1 ZINC000008952500 553194298 /nfs/dbraw/zinc/19/42/98/553194298.db2.gz PLTYJRODBYVUTE-UHFFFAOYSA-N 0 0 512.602 7.636 10 0 KKAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000011788021 553343084 /nfs/dbraw/zinc/34/30/84/553343084.db2.gz KEPDJRKPZFAXGG-RPBOFIJWSA-N 0 0 540.611 5.413 10 0 KKAERN O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ncccn2)CN1Cc1ccccc1F ZINC000012151986 553352783 /nfs/dbraw/zinc/35/27/83/553352783.db2.gz RNBMOPOHXSXDAS-CUBQBAPOSA-N 0 0 525.653 5.832 10 0 KKAERN COc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cccc(C)c3nc2-c2cc(OC)ccc2OC)cc1 ZINC000012508681 553382388 /nfs/dbraw/zinc/38/23/88/553382388.db2.gz CZGBTRCLFPNMKB-UHFFFAOYSA-N 0 0 522.601 6.672 10 0 KKAERN COCCn1c2ncc(N[C@@H](C)CCC=C(C)C)cc2c(NC(=O)CCc2ccccc2)c1C(=O)OC ZINC000014531634 553517643 /nfs/dbraw/zinc/51/76/43/553517643.db2.gz ZEDTUISBYBULJA-NRFANRHFSA-N 0 0 506.647 5.587 10 0 KKAERN COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)Cc2cc(OC)ccc2OC)C2CC2)c1 ZINC000014982958 553523577 /nfs/dbraw/zinc/52/35/77/553523577.db2.gz ROXBFAFNUCSXCZ-UHFFFAOYSA-N 0 0 528.674 6.383 10 0 KKAERN COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)c2sccc2C)C2CC2)OCO4)c1 ZINC000014996567 553524656 /nfs/dbraw/zinc/52/46/56/553524656.db2.gz DRPYITFQLPFPCZ-UHFFFAOYSA-N 0 0 502.592 5.822 10 0 KKAERN CCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)CCc1ccccc1 ZINC000016532776 553567323 /nfs/dbraw/zinc/56/73/23/553567323.db2.gz AQGQXJGGRNOPQK-UHFFFAOYSA-N 0 0 528.624 5.722 10 0 KKAERN c1ccc(CO[C@@H]2O[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000072130348 553641532 /nfs/dbraw/zinc/64/15/32/553641532.db2.gz GQMVOFUMWKGWCK-NOMPHJLISA-N 0 0 538.640 6.213 10 0 in-vitro KKAERN COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C[C@H](C(C)C)C(=O)O2)C(C)C)ccc1OC ZINC000072131528 553643175 /nfs/dbraw/zinc/64/31/75/553643175.db2.gz CYUJPKOZIGBPOO-UHCVVMIDSA-N 0 0 535.722 5.796 10 0 in-vitro KKAERN C[C@H](CCC[C@H](C)CO)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000077272451 553656988 /nfs/dbraw/zinc/65/69/88/553656988.db2.gz KILKHVPXJRUSKG-USUBKUHQSA-N 0 0 522.770 7.197 10 0 in-vitro KKAERN O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000077312251 553663383 /nfs/dbraw/zinc/66/33/83/553663383.db2.gz JJNMLNFZFGSWQR-FDPJKMPCSA-N 0 0 700.696 6.102 10 0 in-vitro KKAERN CCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000077319939 553665121 /nfs/dbraw/zinc/66/51/21/553665121.db2.gz WIGGBIJRCMFJGT-UHFFFAOYSA-N 0 0 665.241 8.580 10 0 in-vitro KKAERN Cc1cn([C@H]2C[C@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)O2)c(=O)[nH]c1=O ZINC000094313231 553697188 /nfs/dbraw/zinc/69/71/88/553697188.db2.gz XFBMKWSRRQFUSQ-LIVOIKKVSA-N 0 0 762.689 7.618 10 0 in-vitro KKAERN C[C@H](CC[C@@H]1OC(C)(C)OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000096023650 553723154 /nfs/dbraw/zinc/72/31/54/553723154.db2.gz NHOVENLMJPWCSK-YKTJEFOOSA-N 0 0 500.808 8.133 10 0 biogenic KKAERN O=c1c2sc(=S)n(-c3ccccc3)c2nc(SCc2cc(F)cc3c2OCOC3)n1-c1ccccc1 ZINC000033353651 553926518 /nfs/dbraw/zinc/92/65/18/553926518.db2.gz OSCZJHRWRQNKJG-UHFFFAOYSA-N 0 0 535.647 6.265 10 0 KKAERN CCn1c2ccccc2c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccc(Br)cc43)ccc21 ZINC000033358074 553952794 /nfs/dbraw/zinc/95/27/94/553952794.db2.gz GLYKYOBDZCZCCK-UHFFFAOYSA-N 0 0 554.875 8.698 10 0 KKAERN COc1ccc(NC(=O)[C@@]2(N(Cc3ccccc3)C(C)=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000033431709 553959881 /nfs/dbraw/zinc/95/98/81/553959881.db2.gz AVFSEVLCXLFEBV-BZNBAONSSA-N 0 0 512.650 5.645 10 0 KKAERN c1ccc(C2(c3ccccc3)O[C@@H](c3cccc([C@@H]4OC(c5ccccc5)(c5ccccc5)[C@@H]5CCCN54)n3)N3CCC[C@H]32)cc1 ZINC000097976257 553969177 /nfs/dbraw/zinc/96/91/77/553969177.db2.gz UFOJHPHCTXHMFQ-GTKRZRNESA-N 0 0 605.782 7.956 10 0 KKAERN CC[C@@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000033757483 553972395 /nfs/dbraw/zinc/97/23/95/553972395.db2.gz RLZCJXXIUHDIGG-LJQANCHMSA-N 0 0 523.482 5.647 10 0 KKAERN COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000013301273 561711616 /nfs/dbraw/zinc/71/16/16/561711616.db2.gz YIOYCAMHZYJOAJ-GCVIITDHSA-N 0 0 512.606 6.158 10 0 KKAERN Cc1ccccc1S(=O)(=O)N1CCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1 ZINC000034814590 554011573 /nfs/dbraw/zinc/01/15/73/554011573.db2.gz PZPRHNAWIQQWET-UHFFFAOYSA-N 0 0 501.530 5.204 10 0 KKAERN CCCCCC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C1CC1 ZINC000035758846 554070540 /nfs/dbraw/zinc/07/05/40/554070540.db2.gz XKQUAHQCJUACCR-UHFFFAOYSA-N 0 0 514.497 6.617 10 0 KKAERN Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1 ZINC000035769472 554072640 /nfs/dbraw/zinc/07/26/40/554072640.db2.gz GRQOSNJLVBNVAN-UHFFFAOYSA-N 0 0 521.086 5.392 10 0 KKAERN O=C1CN(CCc2c[nH]c3ccccc23)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](CCc3ccccc3)N12 ZINC000016042604 561753740 /nfs/dbraw/zinc/75/37/40/561753740.db2.gz SJIJOJPYDSTCOO-FQLXRVMXSA-N 0 0 502.618 5.161 10 0 KKAERN C[C@@H](C(=O)OCCN1CCN(CCOC(=O)[C@@H](C)c2cccc3ccccc32)CC1)c1cccc2ccccc21 ZINC000022463090 561759481 /nfs/dbraw/zinc/75/94/81/561759481.db2.gz ZLFQARCCMWUSQE-WMPKNSHKSA-N 0 0 538.688 5.604 10 0 in-man KKAERN CC(C)(C)c1ccc(-c2cccc(P(O)O)c2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1 ZINC000100044764 554193299 /nfs/dbraw/zinc/19/32/99/554193299.db2.gz OHHZPHXDTOIVTF-UHFFFAOYSA-N 0 0 518.722 9.132 10 0 KKAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000038141488 554264755 /nfs/dbraw/zinc/26/47/55/554264755.db2.gz JWJOTENAMICLJG-UWKVNAJESA-N 0 0 528.537 6.576 10 0 KKAERN CCOC(=O)c1c2cc(-c3ccc(OC)cc3)ncn2c(C(=O)c2ccc(Cl)cc2)c1C(=O)OCC ZINC000048523559 554322019 /nfs/dbraw/zinc/32/20/19/554322019.db2.gz BLQRECHCTKHHBD-UHFFFAOYSA-N 0 0 506.942 5.248 10 0 KKAERN COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)c(Cl)c3)n2-c2ccc(C)cc2)cc1OC ZINC000048533601 554322255 /nfs/dbraw/zinc/32/22/55/554322255.db2.gz TYGIOIMQHUAHCG-UHFFFAOYSA-N 0 0 514.434 6.542 10 0 KKAERN N#Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)c(I)c1 ZINC000048544662 554322263 /nfs/dbraw/zinc/32/22/63/554322263.db2.gz DNXLCKAKBJZEFV-JXMROGBWSA-N 0 0 508.237 6.094 10 0 KKAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)c1cccc2c1OCO2 ZINC000059530759 554406775 /nfs/dbraw/zinc/40/67/75/554406775.db2.gz OLVSZADYJVTJMU-MHRYKUAZSA-N 0 0 508.636 7.554 10 0 KKAERN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(Cl)c(Cl)c1 ZINC000101085954 554580454 /nfs/dbraw/zinc/58/04/54/554580454.db2.gz YCBQZMWLHUKHMB-FQEVSTJZSA-N 0 0 576.303 6.254 10 0 KKAERN Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1 ZINC000101098464 554585422 /nfs/dbraw/zinc/58/54/22/554585422.db2.gz SDCXRGMSJGPNCB-HHHXNRCGSA-N 0 0 552.538 5.141 10 0 KKAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101532502 554795030 /nfs/dbraw/zinc/79/50/30/554795030.db2.gz DJAUQSDJQGHVKF-UHFFFAOYSA-N 0 0 595.025 5.046 10 0 KKAERN CN(Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1 ZINC000101871822 554845730 /nfs/dbraw/zinc/84/57/30/554845730.db2.gz RVCRFUOOIXXVOD-UHFFFAOYSA-N 0 0 550.581 6.071 10 0 KKAERN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccccc1)C(=O)Nc1ccccc1Br ZINC000102227908 554899776 /nfs/dbraw/zinc/89/97/76/554899776.db2.gz SAQXVNXJGCJAIQ-MUUNZHRXSA-N 0 0 543.465 6.618 10 0 KKAERN C[C@@H](CCCC(C)(C)O)NC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 ZINC000102266032 554905376 /nfs/dbraw/zinc/90/53/76/554905376.db2.gz VQNKKKZURKHFDJ-RBBKRZOGSA-N 0 0 547.721 5.360 10 0 KKAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cnn(-c4ccccc4)c3)cnc2n1C[C@H]1CCCO1 ZINC000102404046 554920368 /nfs/dbraw/zinc/92/03/68/554920368.db2.gz QCGIADWGVCYNIW-RUZDIDTESA-N 0 0 550.619 5.052 10 0 KKAERN COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000102556314 554964767 /nfs/dbraw/zinc/96/47/67/554964767.db2.gz CIBSVVGXJVDHDM-UHFFFAOYSA-N 0 0 555.700 5.230 10 0 KKAERN COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc1I ZINC000102632802 554989782 /nfs/dbraw/zinc/98/97/82/554989782.db2.gz GQVUTJISNSFZAQ-KMBIYUNPSA-N 0 0 610.904 5.585 10 0 KKAERN O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1F ZINC000102660833 555000554 /nfs/dbraw/zinc/00/05/54/555000554.db2.gz WWCLDSZWAANWKS-FREGXXQWSA-N 0 0 583.674 5.349 10 0 KKAERN COc1ccc(NC(=O)C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000103086450 555265174 /nfs/dbraw/zinc/26/51/74/555265174.db2.gz ITZIVJDAVRLMCG-JGCGQSQUSA-N 0 0 576.697 5.972 10 0 KKAERN COc1ccc(S(=O)(=O)N(CCc2csc3nc(-c4ccc5ccccc5c4)cn23)Cc2ccco2)cc1 ZINC000103091563 555270204 /nfs/dbraw/zinc/27/02/04/555270204.db2.gz BACONPJNGZLIQS-UHFFFAOYSA-N 0 0 543.670 6.251 10 0 KKAERN Cc1cccc(NC(=O)N2CCN(c3cc(Cl)nc(SCC(=O)N4CCN(c5cccc(Cl)c5)CC4)n3)C[C@@H]2C)c1 ZINC000103144187 555312175 /nfs/dbraw/zinc/31/21/75/555312175.db2.gz XXFYNUCEBQQVLL-NRFANRHFSA-N 0 0 614.603 5.275 10 0 KKAERN O=C(Nc1cccc([C@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@H]2C(=O)Nc2ccccc2)c1)c1ccc(F)cc1 ZINC000103161375 555321142 /nfs/dbraw/zinc/32/11/42/555321142.db2.gz KTVZYEZPJCCOJB-KAYWLYCHSA-N 0 0 543.982 6.432 10 0 KKAERN CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000103176906 555327671 /nfs/dbraw/zinc/32/76/71/555327671.db2.gz RLZCVRWEOVILFW-UHFFFAOYSA-N 0 0 539.701 5.992 10 0 KKAERN CCCCc1nc2c(c(C)nn2-c2ccc(F)cc2)c(N2CCCN(C(=O)c3ccccc3Br)CC2)n1 ZINC000103177926 555328052 /nfs/dbraw/zinc/32/80/52/555328052.db2.gz ROVPJJSYEMNIAE-UHFFFAOYSA-N 0 0 565.491 5.721 10 0 KKAERN Cc1nc(-c2ccc(Cl)cc2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c1Cc1ccccc1 ZINC000103188939 555332694 /nfs/dbraw/zinc/33/26/94/555332694.db2.gz NEBBEZRDVIGURK-UHFFFAOYSA-N 0 0 561.911 6.421 10 0 KKAERN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc2ccccc2c1 ZINC000103220342 555340816 /nfs/dbraw/zinc/34/08/16/555340816.db2.gz HKSHOYNGBWHTES-XMMPIXPASA-N 0 0 557.473 6.101 10 0 KKAERN Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc(=O)c3c2NCN([C@H](C)c2ccccc2)C3)c1C ZINC000103590945 555452402 /nfs/dbraw/zinc/45/24/02/555452402.db2.gz HZFJQAQKBQBEEG-OAQYLSRUSA-N 0 0 543.668 5.665 10 0 KKAERN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3ccccc3)cc(-c3ccccc3)n1)CCCCCC2 ZINC000103617792 555456723 /nfs/dbraw/zinc/45/67/23/555456723.db2.gz VJMLRPCZSDXLHJ-UHFFFAOYSA-N 0 0 557.741 7.439 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CCN3CCCC3=O)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028368883 561918057 /nfs/dbraw/zinc/91/80/57/561918057.db2.gz JNHSSLPSKXEBIK-UHFFFAOYSA-N 0 0 515.441 5.912 10 0 KKAERN COC(=O)[C@]12CCC(C)(C)C[C@@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000029547211 562030205 /nfs/dbraw/zinc/03/02/05/562030205.db2.gz WJXGKADQKHUESG-SZGYQPQRSA-N 0 0 528.774 7.152 10 0 KKAERN CC1(C)CC[C@]2(C(=O)OCCO)CC[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]2C1 ZINC000035570524 562045273 /nfs/dbraw/zinc/04/52/73/562045273.db2.gz XGELHNRYJRZICG-DFHVBEEKSA-N 0 0 500.764 6.685 10 0 KKAERN CCC[C@@H](O)CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@H](CCC)CCCCCCCc1cc(O)cc(O)c1 ZINC000003974649 560191861 /nfs/dbraw/zinc/19/18/61/560191861.db2.gz IKNYNBVDLOWJFN-AKGWNBJDSA-N 0 0 586.810 8.462 10 0 in-vitro KKAERN CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(C)=O ZINC000004097668 560194853 /nfs/dbraw/zinc/19/48/53/560194853.db2.gz RFJUKGGHUDCGDN-QWWQXMGCSA-N 0 0 584.835 5.719 10 0 in-vitro KKAERN CCc1cc(CC[C@@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1 ZINC000100078467 562806696 /nfs/dbraw/zinc/80/66/96/562806696.db2.gz SLVAPEZTBDBAPI-LJAQVGFWSA-N 0 0 503.647 5.124 10 0 KKAERN CCOc1ccc(NC(=O)c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)ccc2Cl)cc1 ZINC000103246663 562819945 /nfs/dbraw/zinc/81/99/45/562819945.db2.gz LRVGXHBGWYQMGT-UHFFFAOYSA-N 0 0 507.395 5.300 10 0 KKAERN O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1-c1nc2ccccc2s1 ZINC000103291750 562824225 /nfs/dbraw/zinc/82/42/25/562824225.db2.gz XFUFYSBJQYRZQY-UHFFFAOYSA-N 0 0 513.214 6.187 10 0 KKAERN O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000104319225 571379014 /nfs/dbraw/zinc/37/90/14/571379014.db2.gz VOKNVUICVXNSBW-HXUWFJFHSA-N 0 0 518.205 5.738 10 0 KKAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(Oc4ccccc4)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(Oc2ccccc2)cc1 ZINC000105220240 571392130 /nfs/dbraw/zinc/39/21/30/571392130.db2.gz MRKYNWZYKQICBA-JIMGHXBBSA-N 0 0 613.626 5.273 10 0 KKAERN Brc1ccc(C2=CS/C(=C3\SC=C(c4ccc(Br)cc4)S3)S2)cc1 ZINC000106626753 571413159 /nfs/dbraw/zinc/41/31/59/571413159.db2.gz CWSCAYRLLYWBRW-ZCXUNETKSA-N 0 0 514.354 8.595 10 0 KKAERN CCCCOc1ccc(C(=O)S[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000118920597 571445865 /nfs/dbraw/zinc/44/58/65/571445865.db2.gz WEVIQMFAKYEXBJ-SNYMITDZSA-N 0 0 578.947 11.149 10 0 KKAERN CCCCOc1ccc(C(=O)S[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000118920595 571445881 /nfs/dbraw/zinc/44/58/81/571445881.db2.gz WEVIQMFAKYEXBJ-GIXHUKJISA-N 0 0 578.947 11.149 10 0 KKAERN CCc1cccc(OC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118921144 571446142 /nfs/dbraw/zinc/44/61/42/571446142.db2.gz DPYUJRAGIZLQFE-JZFYOQNRSA-N 0 0 534.825 10.174 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000150347934 571460964 /nfs/dbraw/zinc/46/09/64/571460964.db2.gz GLLLBZIBICMEAA-QQEQOGBISA-N 0 0 734.672 6.718 10 0 KKAERN CC(=O)N1c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2[C@]2(c3ccccc3)N(C(C)=O)c3cc(C(=O)c4ccc(Cl)cc4Cl)ccc3[C@]12c1ccccc1 ZINC000150354033 571462882 /nfs/dbraw/zinc/46/28/82/571462882.db2.gz QAPJHGWNPGFICT-CXNSMIOJSA-N 0 0 805.545 10.704 10 0 KKAERN CCN(CC)c1ccc(N(c2ccc(N(CC)CC)cc2)c2ccc(N(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3)cc2)cc1 ZINC000150354888 571463067 /nfs/dbraw/zinc/46/30/67/571463067.db2.gz CEASIDDAJACXTG-UHFFFAOYSA-N 0 0 697.028 12.011 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N(CCc4ccccc4)Cc4ccccc4)C3)c21 ZINC000150410176 571482484 /nfs/dbraw/zinc/48/24/84/571482484.db2.gz REBNDIVAKREYMK-MHZLTWQESA-N 0 0 638.628 5.420 10 0 KKAERN CCOC(=O)C1=c2/c(=C/c3c(F)cccc3Cl)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2c(F)cccc2Cl)S1 ZINC000150439770 571497674 /nfs/dbraw/zinc/49/76/74/571497674.db2.gz NQZSGBACACUMRH-YGMDYZATSA-N 0 0 649.524 5.117 10 0 KKAERN Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C1 ZINC000169680776 571556908 /nfs/dbraw/zinc/55/69/08/571556908.db2.gz WLDJEQBSLLTGRL-UZTOHYMASA-N 0 0 542.532 5.684 10 0 KKAERN CC(=O)N1CCN(C[C@H](O)C[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)CC1 ZINC000407987057 572156976 /nfs/dbraw/zinc/15/69/76/572156976.db2.gz WOJXCOPRZJDAKW-HHYKFCJTSA-N 0 0 542.742 5.659 10 0 KKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)C5(C)COC(c6ccccc6)OC5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000242723095 572199312 /nfs/dbraw/zinc/19/93/12/572199312.db2.gz YDRTYBGGZODHJY-PFXLSGDISA-N 0 0 590.889 9.692 10 0 KKAERN COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(C(F)(F)F)cc4Cl)o1)N(C)CC3)OCO2 ZINC000257173461 572305818 /nfs/dbraw/zinc/30/58/18/572305818.db2.gz OBNYWIIEDVBOLI-QGZVFWFLSA-N 0 0 507.892 6.158 10 0 KKAERN CC1(C)C[C@H](NC(=O)Cc2ccccc2)[C@@]2(CCC(=O)NCCc3c[nH]c4ccccc34)CC[C@](C)(O)C[C@@H]12 ZINC000067889661 291914865 /nfs/dbraw/zinc/91/48/65/291914865.db2.gz GAKAQIJCWXTUDN-ZSRGRNNSSA-N 0 0 529.725 5.302 10 0 biogenic KKAERN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCc5ccccc54)c(Cl)c3n2)cc1OC ZINC000001517230 132223762 /nfs/dbraw/zinc/22/37/62/132223762.db2.gz DYBWZNVDHJDBQQ-UHFFFAOYSA-N 0 0 516.907 5.679 10 0 KKAERN COc1cccc(NC(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)c(C(=O)N3CCCCC3)c2)c1 ZINC000000748145 551541348 /nfs/dbraw/zinc/54/13/48/551541348.db2.gz LFUCYTIPAOSYBH-UHFFFAOYSA-N 0 0 543.668 5.301 10 0 KKAERN COC(=O)c1cc(NC(=O)c2cc(C(C)(C)C)nn2Cc2c(C)cc(C)cc2C)ccc1N1CCOCC1 ZINC000001029004 551597906 /nfs/dbraw/zinc/59/79/06/551597906.db2.gz WGBXMOICVPPKGZ-UHFFFAOYSA-N 0 0 518.658 5.030 10 0 KKAERN COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1Cc2ccccc2N1C(=O)OC(C)(C)C ZINC000003960990 552423897 /nfs/dbraw/zinc/42/38/97/552423897.db2.gz GKYGBJABPHBINI-MHDHXZMLSA-N 0 0 684.790 5.065 10 0 in-vitro KKAERN CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759126 552476429 /nfs/dbraw/zinc/47/64/29/552476429.db2.gz LQRLYWYTNVJMHL-UHFFFAOYSA-N 0 0 505.478 5.477 10 0 KKAERN CN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3F)C(=O)Cn3nnc4ccccc43)CCCCC2)cc1 ZINC000008694366 553119319 /nfs/dbraw/zinc/11/93/19/553119319.db2.gz BZOJXSXHPIMKCT-UHFFFAOYSA-N 0 0 528.632 5.007 10 0 KKAERN COc1ccccc1-c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1CCCO1 ZINC000011783031 553342424 /nfs/dbraw/zinc/34/24/24/553342424.db2.gz PVUWUMGYQVWISL-HHHXNRCGSA-N 0 0 531.008 6.000 10 0 KKAERN COc1ccc(OC)c(CC(=O)N(Cc2cc3ccc(C)cc3nc2-c2cccs2)C[C@@H]2CCCO2)c1 ZINC000012034443 553350138 /nfs/dbraw/zinc/35/01/38/553350138.db2.gz HAXSTOOGPWARDQ-VWLOTQADSA-N 0 0 516.663 6.039 10 0 KKAERN O=C(CC1CCCC1)N(CCCN1CCCC1=O)Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3 ZINC000012190878 553353513 /nfs/dbraw/zinc/35/35/13/553353513.db2.gz KOFZPDRULMAGCO-UHFFFAOYSA-N 0 0 519.667 5.613 10 0 KKAERN Cc1c(C(=O)Nc2ccccc2Cl)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000012369515 553360148 /nfs/dbraw/zinc/36/01/48/553360148.db2.gz RWKHHMTXECNRLM-UHFFFAOYSA-N 0 0 513.465 8.095 10 0 KKAERN COc1cccc(OC)c1-c1cc2c(c(OC)c1)OCCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2 ZINC000014991689 553524159 /nfs/dbraw/zinc/52/41/59/553524159.db2.gz LIXHCTSGJKKZSD-UHFFFAOYSA-N 0 0 501.501 5.362 10 0 KKAERN O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)C[C@@H]1OCc1ccccc1 ZINC000072130325 553641109 /nfs/dbraw/zinc/64/11/09/553641109.db2.gz SRENHNTZHHIUHN-UMZUIELBSA-N 0 0 563.650 5.785 10 0 in-vitro KKAERN c1ccc(CO[C@@H]2O[C@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000072130310 553641241 /nfs/dbraw/zinc/64/12/41/553641241.db2.gz GQMVOFUMWKGWCK-IPLXUGDNSA-N 0 0 538.640 6.213 10 0 in-vitro KKAERN O=C(OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O)c1ccccc1 ZINC000072130341 553641516 /nfs/dbraw/zinc/64/15/16/553641516.db2.gz QMSUAHOWIOAMNA-FVRGGSDBSA-N 0 0 554.639 5.317 10 0 in-vitro KKAERN O=C(OC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O)c1ccccc1 ZINC000072130343 553641566 /nfs/dbraw/zinc/64/15/66/553641566.db2.gz QMSUAHOWIOAMNA-DLRNAMLRSA-N 0 0 554.639 5.317 10 0 in-vitro KKAERN COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)Sc2ccccn2)C(C)C)ccc1OC ZINC000072131525 553643198 /nfs/dbraw/zinc/64/31/98/553643198.db2.gz OPZXILOSFGIXFZ-SVBPBHIXSA-N 0 0 580.747 6.324 10 0 in-vitro KKAERN O=C([O-])c1cc(Cc2cc([C@H](O)C[NH2+]CCCCCCOCCCCc3ccccc3)ccc2O)c2ccccc2c1O ZINC000072132573 553643756 /nfs/dbraw/zinc/64/37/56/553643756.db2.gz RQBBDIIWJKBGAP-UUWRZZSWSA-N 0 0 585.741 6.763 10 0 in-vitro KKAERN O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(Cl)cc4)cc3o2)CC1 ZINC000072315303 553647092 /nfs/dbraw/zinc/64/70/92/553647092.db2.gz CPDNPVKDQXLYHO-JXFKEZNVSA-N 0 0 502.442 5.685 10 0 KKAERN CC(=O)O[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000077269942 553655803 /nfs/dbraw/zinc/65/58/03/553655803.db2.gz PWSSOQXNYDHSCA-JGEXHRIQSA-N 0 0 596.676 5.888 10 0 in-vitro KKAERN COC(=O)C1=C[C@@H](OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)C1 ZINC000077269937 553655849 /nfs/dbraw/zinc/65/58/49/553655849.db2.gz AGFANOADWIIWSA-XFQWPLCWSA-N 0 0 636.697 6.041 10 0 in-vitro KKAERN COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCCOc1ccc(C(C)(C)C)cc1 ZINC000020468192 553657069 /nfs/dbraw/zinc/65/70/69/553657069.db2.gz SIPKTDCVQBOGEY-UYRXBGFRSA-N 0 0 522.486 6.542 10 0 KKAERN O=C(OCc1ccccc1)[C@H]1O[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077273104 553657235 /nfs/dbraw/zinc/65/72/35/553657235.db2.gz JGZVCCVFRMQHQJ-DUDMTIKUSA-N 0 0 554.639 5.203 10 0 in-vitro KKAERN COc1cc(C(=O)C(Cc2ccccc2)Cc2ccccc2)c(OCc2ccccc2)cc1OCc1ccccc1 ZINC000077273372 553657539 /nfs/dbraw/zinc/65/75/39/553657539.db2.gz UJAMPNAOHMKELN-UHFFFAOYSA-N 0 0 542.675 8.138 10 0 in-vitro KKAERN CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnnn4[C@@H](C)OC(=O)OC4CCCCC4)cc3)c21 ZINC000077285910 553658136 /nfs/dbraw/zinc/65/81/36/553658136.db2.gz SJAVCSABPBKRNM-HSZRJFAPSA-N 0 0 638.725 6.985 10 0 in-vitro KKAERN ClC1=C(Cl)[C@@]2(Cl)C[C@H](c3c(Br)c(Br)cc(Br)c3Br)[C@]1(Cl)C2(Cl)Cl ZINC000077286443 553658454 /nfs/dbraw/zinc/65/84/54/553658454.db2.gz MJKPXVLBKDXXCK-YNBVAXCSSA-N 0 0 692.509 9.056 10 0 in-vitro KKAERN CC(=O)O[C@@H]1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077311376 553662347 /nfs/dbraw/zinc/66/23/47/553662347.db2.gz UHSAODFMAFXSFG-HRSAFRLBSA-N 0 0 706.744 6.009 10 0 in-vitro KKAERN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@@H]1OCc1ccccc1 ZINC000094303168 553695831 /nfs/dbraw/zinc/69/58/31/553695831.db2.gz GPPCNMNMVOBEMH-PHJZFHELSA-N 0 0 811.925 5.814 10 0 in-vitro KKAERN COC(=O)[C@@]1(Cl)O[C@@H]([C@H](OCc2ccccc2)[C@H](COCc2ccccc2)OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1Sc1ccccc1 ZINC000094307118 553696598 /nfs/dbraw/zinc/69/65/98/553696598.db2.gz KCDZRKSFBWKDOY-YLIAUTIWSA-N 0 0 810.409 8.132 10 0 in-vitro KKAERN CCCS(=O)(=O)Nc1ccc(F)c([C@H](OC)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F ZINC000095912917 553715068 /nfs/dbraw/zinc/71/50/68/553715068.db2.gz GZGCYMMQSFDCQB-RUZDIDTESA-N 0 0 504.986 6.654 10 0 KKAERN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)CC3=CC[C@H]2C1(C)C ZINC000096023639 553723080 /nfs/dbraw/zinc/72/30/80/553723080.db2.gz BTPGAEAWTQOUIO-CXEBUEIGSA-N 0 0 526.802 8.281 10 0 KKAERN CO[C@H]1O[C@]23C=C[C@H]4[C@]5(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)OC)[C@@]5(C)CC[C@]14[C@@H]2CC[C@H](O)C3(C)C ZINC000096023855 553723375 /nfs/dbraw/zinc/72/33/75/553723375.db2.gz PCHCXXYKHCXPSQ-WDBGUTRWSA-N 0 0 500.764 6.921 10 0 biogenic KKAERN CCCn1c2ccccc2nc1CN(Cc1nc2ccccc2n1CCC)Cc1nc2ccccc2n1CCC ZINC000001660752 561679209 /nfs/dbraw/zinc/67/92/09/561679209.db2.gz KIHQMDIBTPBWQM-UHFFFAOYSA-N 0 0 533.724 7.168 10 0 KKAERN 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](O)C(C)(C)O ZINC000026831784 553821555 /nfs/dbraw/zinc/82/15/55/553821555.db2.gz KRZLECBBHPYBFK-GLHMJAHESA-N 0 0 532.762 5.365 10 0 biogenic KKAERN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc(CCc2ccc(C(=O)O[C@H]3C[C@H](C)CC[C@@H]3C(C)C)cc2)cc1 ZINC000027439496 553825608 /nfs/dbraw/zinc/82/56/08/553825608.db2.gz IEZCNUHOPMMWJB-QGWFJZHGSA-N 0 0 546.792 8.707 10 0 KKAERN O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(CO)nc2ccccc2c1-c1ccccc1 ZINC000003938324 561688912 /nfs/dbraw/zinc/68/89/12/561688912.db2.gz YEJPDQREQRKUNO-UHFFFAOYSA-N 0 0 504.430 6.362 10 0 KKAERN COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CC[N@H+](CCSc4cccs4)C[C@@H]3C(=O)[O-])c2c1 ZINC000009132595 561708920 /nfs/dbraw/zinc/70/89/20/561708920.db2.gz USGHRRVFKSLEJT-WVBUVRCRSA-N 0 0 504.649 5.073 10 0 KKAERN COCC(=O)N(CCC(C)C)CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1 ZINC000033807152 553974276 /nfs/dbraw/zinc/97/42/76/553974276.db2.gz NMLZMTFTKCDOAI-UHFFFAOYSA-N 0 0 502.099 5.372 10 0 KKAERN Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NCCc3ccccc3)c2)c1 ZINC000013673424 561723849 /nfs/dbraw/zinc/72/38/49/561723849.db2.gz DTRYLKVJZPTTIX-UHFFFAOYSA-N 0 0 525.699 6.906 10 0 KKAERN O=C(CN(C(=O)NC1CCCCC1)C1CC1)N1c2ccccc2-n2cccc2[C@H]1c1cccc(Cl)c1 ZINC000035707150 554064969 /nfs/dbraw/zinc/06/49/69/554064969.db2.gz ABVIPNOKTPVIPM-MUUNZHRXSA-N 0 0 503.046 6.073 10 0 KKAERN CCN(CC)C(=O)c1cc(NC(=O)Nc2ccccc2F)ccc1N1CCN(c2ccccc2OC)CC1 ZINC000035722949 554067097 /nfs/dbraw/zinc/06/70/97/554067097.db2.gz YBUVBIMKPNDIAO-UHFFFAOYSA-N 0 0 519.621 5.287 10 0 KKAERN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1)c1cc(Cl)cc(Cl)c1 ZINC000035729362 554069211 /nfs/dbraw/zinc/06/92/11/554069211.db2.gz OOLDKYCIZJSPCD-FQEVSTJZSA-N 0 0 515.397 5.631 10 0 KKAERN Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@@H]3c2ccc(F)cc2F)c1C ZINC000098010931 554075813 /nfs/dbraw/zinc/07/58/13/554075813.db2.gz MZIJXYILMQLIMI-HHHXNRCGSA-N 0 0 568.690 5.093 10 0 KKAERN Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@H]3c2ccc(F)cc2F)c1C ZINC000098010930 554075838 /nfs/dbraw/zinc/07/58/38/554075838.db2.gz MZIJXYILMQLIMI-MHZLTWQESA-N 0 0 568.690 5.093 10 0 KKAERN CCn1cc([C@H](CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)c2ccc3c(c2)OCO3)c2ccccc21 ZINC000035872236 554086721 /nfs/dbraw/zinc/08/67/21/554086721.db2.gz JOWPFCXEIVTIIV-PQHLKRTFSA-N 0 0 516.641 7.012 10 0 KKAERN CN(Cc1ccccc1)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1 ZINC000098015078 554095583 /nfs/dbraw/zinc/09/55/83/554095583.db2.gz IUIUAESCHYLJCV-UHFFFAOYSA-N 0 0 531.685 6.397 10 0 KKAERN CC(=O)N1CCN(C(=O)c2cccc(Nc3c(Oc4ccc(Cl)cc4)cnn(-c4cccc(Cl)c4)c3=O)c2)CC1 ZINC000098015468 554099483 /nfs/dbraw/zinc/09/94/83/554099483.db2.gz RMOBABXVXWJMHJ-UHFFFAOYSA-N 0 0 578.456 5.380 10 0 KKAERN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)Nc1cc(OC)cc(OC)c1 ZINC000098017575 554109130 /nfs/dbraw/zinc/10/91/30/554109130.db2.gz PBZXPZBXQXCFEA-UHFFFAOYSA-N 0 0 576.669 5.466 10 0 KKAERN COCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000098017761 554110283 /nfs/dbraw/zinc/11/02/83/554110283.db2.gz URFNKNRXNRPACZ-HHHXNRCGSA-N 0 0 561.169 5.528 10 0 KKAERN COCCN(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)Nc1c(Cl)cccc1Cl ZINC000098017891 554111102 /nfs/dbraw/zinc/11/11/02/554111102.db2.gz PCEUNGCUWPETPI-UHFFFAOYSA-N 0 0 524.445 5.903 10 0 KKAERN Cc1cc(C)c(S(=O)(=O)Oc2ccc(Br)cc2)cc1S(=O)(=O)Oc1ccc(Br)cc1 ZINC000098023066 554120284 /nfs/dbraw/zinc/12/02/84/554120284.db2.gz WEXOXFBFWIQADK-UHFFFAOYSA-N 0 0 576.284 5.364 10 0 KKAERN CC[C@@H](c1ccc(O)c(I)c1)[C@H](CC)c1ccc(O)c(I)c1 ZINC000025963432 561762889 /nfs/dbraw/zinc/76/28/89/561762889.db2.gz JHLLTEJRPPJGGQ-OKILXGFUSA-N 0 0 522.164 5.994 10 0 KKAERN O=C(Cc1ccccc1)Nc1cccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)NCc2ccccc2)c1 ZINC000036218609 554208120 /nfs/dbraw/zinc/20/81/20/554208120.db2.gz CZWNQGQVSWJAKE-KYJUHHDHSA-N 0 0 519.601 5.246 10 0 KKAERN COc1cccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)c1OCc1ccc(Br)cc1 ZINC000048545187 554322390 /nfs/dbraw/zinc/32/23/90/554322390.db2.gz GENNXNDGPVLWLN-SDNWHVSQSA-N 0 0 506.318 6.707 10 0 KKAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1cccc2c1OCO2 ZINC000059530760 554406677 /nfs/dbraw/zinc/40/66/77/554406677.db2.gz OLVSZADYJVTJMU-DWKCZXMMSA-N 0 0 508.636 7.554 10 0 KKAERN CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@H]3c2cccnc2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000026734481 561817180 /nfs/dbraw/zinc/81/71/80/561817180.db2.gz YGUVFPOGHIKVPP-NDEPHWFRSA-N 0 0 510.594 6.198 10 0 KKAERN Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1C ZINC000101658359 554820308 /nfs/dbraw/zinc/82/03/08/554820308.db2.gz INLGKKGOKBBDKI-UHFFFAOYSA-N 0 0 573.446 7.444 10 0 KKAERN COc1ccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccccc3)cc2)c(OC)c1 ZINC000101869993 554845396 /nfs/dbraw/zinc/84/53/96/554845396.db2.gz NPPYWIHGZQTBRJ-UHFFFAOYSA-N 0 0 533.584 6.401 10 0 KKAERN COCCn1c2ncc(NCc3ccc(OC(C)C)cc3)cc2c(NC(=O)CCc2ccccc2)c1C(=O)OC ZINC000101883661 554846205 /nfs/dbraw/zinc/84/62/05/554846205.db2.gz CBXOSILOAMDNKB-UHFFFAOYSA-N 0 0 544.652 5.440 10 0 KKAERN CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)N3CCc4ccccc4C3)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000102239169 554902312 /nfs/dbraw/zinc/90/23/12/554902312.db2.gz AUTDEXKFQZRVOL-QLWXXVCSSA-N 0 0 578.713 5.661 10 0 KKAERN COc1ccc(-c2nc3c(C)cccc3cc2CN(Cc2ccco2)C(=O)Cc2cc(OC)ccc2OC)cc1 ZINC000102386090 554918729 /nfs/dbraw/zinc/91/87/29/554918729.db2.gz GNWLGUYOZBYWLY-UHFFFAOYSA-N 0 0 536.628 6.601 10 0 KKAERN COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=S)N32)c1OC ZINC000102408721 554923055 /nfs/dbraw/zinc/92/30/55/554923055.db2.gz RFVHQPPQLBITQA-URXFXBBRSA-N 0 0 522.001 5.625 10 0 KKAERN Fc1c(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@@H]2CCCO2)cccc1C(F)(F)F ZINC000102606288 554979385 /nfs/dbraw/zinc/97/93/85/554979385.db2.gz MFMFTPUHZFCYJS-NRFANRHFSA-N 0 0 564.608 7.790 10 0 KKAERN COc1ccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)c(OC)c1 ZINC000103033976 555221660 /nfs/dbraw/zinc/22/16/60/555221660.db2.gz APMHFZIBMBBSRV-UHFFFAOYSA-N 0 0 577.593 6.130 10 0 KKAERN O=C(NCc1ccc2c(c1)OCO2)c1ccccc1CSc1nnc(-c2ccco2)n1Cc1ccccc1 ZINC000103066513 555246644 /nfs/dbraw/zinc/24/66/44/555246644.db2.gz MEBRFXWPZCOZJF-UHFFFAOYSA-N 0 0 524.602 5.537 10 0 KKAERN Cc1ccc(C(=O)N2[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)COC23CCN(C(=O)c2ccccc2C)CC3)cc1 ZINC000103146035 555313536 /nfs/dbraw/zinc/31/35/36/555313536.db2.gz KQLICQWKKZDEQM-HHHXNRCGSA-N 0 0 579.619 5.112 10 0 KKAERN O=C(CN(C[C@H]1CCCO1)C(=O)c1cccc(Cl)c1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O ZINC000103157727 555320096 /nfs/dbraw/zinc/32/00/96/555320096.db2.gz DNUMBSVGNWMPCW-AREMUKBSSA-N 0 0 563.025 5.436 10 0 KKAERN CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(NC(=O)Nc3ccc(Br)cc3)c2)N2CCCSC2=N1 ZINC000103175868 555327212 /nfs/dbraw/zinc/32/72/12/555327212.db2.gz RLMCFBGRVQVFDX-VWLOTQADSA-N 0 0 576.520 6.855 10 0 KKAERN O=C(c1ccc(C(F)(F)F)cc1)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c32)CC1 ZINC000103202541 555337897 /nfs/dbraw/zinc/33/78/97/555337897.db2.gz MOTZZJLSCGBYNI-UHFFFAOYSA-N 0 0 557.576 6.247 10 0 KKAERN CCCc1nc2onc(-c3cccc(C(F)(F)F)c3)c2c(N2CCCN(C(=O)Nc3ccc(CC)cc3)CC2)n1 ZINC000103206153 555339109 /nfs/dbraw/zinc/33/91/09/555339109.db2.gz FWGUBAPIYAJTDO-UHFFFAOYSA-N 0 0 552.601 6.563 10 0 KKAERN Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2CN2CCN(C(=O)Nc3ccc(F)cc3F)CC2)cc1 ZINC000103252346 555344430 /nfs/dbraw/zinc/34/44/30/555344430.db2.gz RDLMBYGGLXMAJO-UHFFFAOYSA-N 0 0 572.059 7.258 10 0 KKAERN COc1ccc(Br)cc1C(=O)N(C(=O)c1cc(Br)ccc1OC)c1ncccc1C ZINC000103533219 555433720 /nfs/dbraw/zinc/43/37/20/555433720.db2.gz OFQIMKDZQZHLLF-UHFFFAOYSA-N 0 0 534.204 5.419 10 0 KKAERN C[C@@H]1CN(C(=S)Nc2ccc(Br)cc2)CCN1C(=S)Nc1ccc(Br)cc1 ZINC000103548191 555441991 /nfs/dbraw/zinc/44/19/91/555441991.db2.gz UVKSLFAHLBKJST-CYBMUJFWSA-N 0 0 528.339 5.312 10 0 KKAERN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=S)NC(=O)c1ccc(Br)cc1 ZINC000103555253 555445753 /nfs/dbraw/zinc/44/57/53/555445753.db2.gz RBUVPKGUEOIMRO-UHFFFAOYSA-N 0 0 560.495 5.683 10 0 KKAERN O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)NC(c1ccccc1)c1ccccc1 ZINC000103564991 555450082 /nfs/dbraw/zinc/45/00/82/555450082.db2.gz FFIUXTILLPVNEV-UHFFFAOYSA-N 0 0 539.480 5.551 10 0 KKAERN O=C1c2cc(-c3[nH]c(-c4ccccc4)nc3-c3ccccc3)ccc2-c2ccc(-c3[nH]c(-c4ccccc4)nc3-c3ccccc3)cc21 ZINC000103612125 555455722 /nfs/dbraw/zinc/45/57/22/555455722.db2.gz GHUDPPOPIMIBSE-UHFFFAOYSA-N 0 0 616.724 10.346 10 0 KKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(Cl)cc4Cl)c3)c2cc1OC ZINC000029134227 562003946 /nfs/dbraw/zinc/00/39/46/562003946.db2.gz ZKKCJZSOXOTFGY-UHFFFAOYSA-N 0 0 519.384 7.757 10 0 KKAERN COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000029549432 562030721 /nfs/dbraw/zinc/03/07/21/562030721.db2.gz VTZCFEUQVQTSSV-VGUMPYOLSA-N 0 0 512.775 7.893 10 0 KKAERN Cc1nc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)ccc1Br ZINC000040916890 562083957 /nfs/dbraw/zinc/08/39/57/562083957.db2.gz ORYTYBJCCXFQQJ-OAHLLOKOSA-N 0 0 507.045 5.456 10 0 KKAERN CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@@H](c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1 ZINC000043199598 562646866 /nfs/dbraw/zinc/64/68/66/562646866.db2.gz YMKXJQJOYWHHKL-OZXSUGGESA-N 0 0 554.544 5.647 10 0 KKAERN CC1=C[C@H](c2c(O)c(C(=O)CCc3ccccc3)c(O)c([C@H]3C=C(C)CC[C@@H]3C(C)C)c2O)[C@@H](C(C)C)CC1 ZINC000044386359 562655849 /nfs/dbraw/zinc/65/58/49/562655849.db2.gz FQRJPQZSBBWOMS-VIJSPRBVSA-N 0 0 530.749 8.811 10 0 KKAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccc(C(F)(F)F)cc2)C3=O)C1)N1CCCC[C@H]1c1cccnc1 ZINC000058583128 562700024 /nfs/dbraw/zinc/70/00/24/562700024.db2.gz MFEUQEYSFONKRB-BVAGGSTKSA-N 0 0 576.619 5.867 10 0 KKAERN CC(C)=CCN(Cc1cc2c(cc1Cl)nc(C)n(C)c2=O)c1ccc(C(=O)NCc2nc3ccccc3[nH]2)cc1 ZINC000072108763 562721527 /nfs/dbraw/zinc/72/15/27/562721527.db2.gz PXNMRIVQHUBGJW-UHFFFAOYSA-N 0 0 555.082 5.674 10 0 KKAERN C[C@@H](SC(=S)[N-]c1ccc([N-]C(=S)S[C@H](C)c2nc3ccccc3n2C)cc1)c1nc2ccccc2n1C ZINC000072266838 562732984 /nfs/dbraw/zinc/73/29/84/562732984.db2.gz HYMMMXNCSPCFPW-QZTJIDSGSA-N 0 0 576.842 7.842 10 0 in-man KKAERN C[C@H](SC(=S)[N-]c1ccc([N-]C(=S)S[C@@H](C)c2nc3ccccc3n2C)cc1)c1nc2ccccc2n1C ZINC000072266837 562733003 /nfs/dbraw/zinc/73/30/03/562733003.db2.gz HYMMMXNCSPCFPW-ROUUACIJSA-N 0 0 576.842 7.842 10 0 in-man KKAERN Cc1cc(C)nc(S[C@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)N(Cc3ccccc3C(F)(F)F)C2)n1 ZINC000095605656 562781649 /nfs/dbraw/zinc/78/16/49/562781649.db2.gz ICHIDOVUOXDXDH-NVQXNPDNSA-N 0 0 573.660 5.335 10 0 KKAERN CN(C)c1ccc([C@]2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)c3ccccc3NC2=O)cc1 ZINC000096937481 562804258 /nfs/dbraw/zinc/80/42/58/562804258.db2.gz OSGJVWISNDQDJK-JGCGQSQUSA-N 0 0 513.682 5.048 10 0 KKAERN COc1cc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000101805467 562812180 /nfs/dbraw/zinc/81/21/80/562812180.db2.gz XRBKJDHRNLCVHP-UUWRZZSWSA-N 0 0 597.756 7.083 10 0 KKAERN COc1ccc2c(c1)c(CC(=O)NC[Si](C)(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000196252706 562872533 /nfs/dbraw/zinc/87/25/33/562872533.db2.gz IYBIFFBPXYGZRQ-UHFFFAOYSA-N 0 0 505.090 5.114 10 0 KKAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@H]1CC[C@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000208951860 562876848 /nfs/dbraw/zinc/87/68/48/562876848.db2.gz JWJOTENAMICLJG-CCQGELNVSA-N 0 0 528.537 6.576 10 0 KKAERN Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1 ZINC000223063193 562880099 /nfs/dbraw/zinc/88/00/99/562880099.db2.gz YPPSMYLMSKHYAY-UHFFFAOYSA-N 0 0 524.624 6.488 10 0 in-vitro KKAERN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CC=C(c5ccccc5)c5ccccc5)[C@@]4(C)[C@@H](OC(C)=O)C[C@@H]32)C1 ZINC000118914092 571443715 /nfs/dbraw/zinc/44/37/15/571443715.db2.gz PXGXVJQZVLXWGR-RXLVUPTLSA-N 0 0 596.852 9.277 10 0 in-vitro KKAERN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[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]32)C1 ZINC000118913518 571443732 /nfs/dbraw/zinc/44/37/32/571443732.db2.gz VMOZFSWFUBLCNN-MNOSJYOVSA-N 0 0 512.775 7.845 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)Oc5cccc(Cl)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921112 571446047 /nfs/dbraw/zinc/44/60/47/571446047.db2.gz BWDHJMMHZUYTAB-MOTKLJEASA-N 0 0 541.216 10.265 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921027 571446059 /nfs/dbraw/zinc/44/60/59/571446059.db2.gz AGJAOGVRZBWZKY-XKKOIZAZSA-N 0 0 534.825 9.407 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccc(Cl)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920979 571446071 /nfs/dbraw/zinc/44/60/71/571446071.db2.gz QRDQXSNWNATDQX-AESKLMAPSA-N 0 0 525.217 9.907 10 0 KKAERN CCCCCCOc1ccc(OCCOc2cccc(/C=c3/sc4n(c3=O)[C@H](c3ccc(Cl)cc3)C(C(=O)OCC)=C(C)N=4)c2)cc1 ZINC000150342581 571458776 /nfs/dbraw/zinc/45/87/76/571458776.db2.gz ZFMZDCDATNWQDB-OGWLYRLCSA-N 0 0 675.247 6.869 10 0 KKAERN COc1cc([C@@H]2N(c3ccc(Cl)cc3)N=C(C(C)=O)N2c2ccc(C)cc2)cc(Br)c1OCC(=O)N1CCCCC1 ZINC000150342860 571458848 /nfs/dbraw/zinc/45/88/48/571458848.db2.gz NDICSHBWWOCEQS-HKBQPEDESA-N 0 0 639.978 6.739 10 0 KKAERN CCCCOc1ccc2c(c1)Oc1cc(O[P@@](=O)(OC)O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O[C@@H](C)OCC)[C@@H]4OC(C)(C)O[C@H]43)ccc1[C@@]21OC(=O)c2ccccc21 ZINC000150349196 571461413 /nfs/dbraw/zinc/46/14/13/571461413.db2.gz UALSOBIBQAPBQI-GVEAIQFVSA-N 0 0 796.803 7.774 10 0 in-vitro KKAERN CCCCOc1ccc2c(c1)Oc1cc(O[P@@](=O)(OC)O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O[C@@H](C)OCC)[C@@H]4OC(C)(C)O[C@H]43)ccc1[C@]21OC(=O)c2ccccc21 ZINC000150349195 571461486 /nfs/dbraw/zinc/46/14/86/571461486.db2.gz UALSOBIBQAPBQI-YLXYXJKSSA-N 0 0 796.803 7.774 10 0 in-vitro KKAERN CC(=O)N1c2ccc(NC(=O)c3ccccc3Cl)cc2[C@@]2(c3ccccc3)N(C(C)=O)c3ccc(NC(=O)c4ccccc4Cl)cc3[C@@]12c1ccccc1 ZINC000150354030 571462881 /nfs/dbraw/zinc/46/28/81/571462881.db2.gz KSTBCMPSUQBSCA-NDOUMJCMSA-N 0 0 751.670 9.418 10 0 KKAERN COc1ccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cs3)[C@H](c3ccc(Cl)cc3Cl)C2)cc1F ZINC000150361787 571463924 /nfs/dbraw/zinc/46/39/24/571463924.db2.gz IBTGKELIQSRDKY-MHZLTWQESA-N 0 0 647.581 6.641 10 0 KKAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2Cl)c2n1C(=O)[C@@H](c1ccc(Cl)cc1Cl)SC=2C(=O)OC ZINC000150440095 571497857 /nfs/dbraw/zinc/49/78/57/571497857.db2.gz XDZDRTOGIHJUDL-QPLBDWIMSA-N 0 0 628.361 5.879 10 0 KKAERN c1ccc(CN2[C@H](c3cccc([C@@H]4N[C@@H](c5ccccc5)[C@H](c5ccccc5)N4Cc4ccccc4)n3)N[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000150657293 571527049 /nfs/dbraw/zinc/52/70/49/571527049.db2.gz XLWFDEFJSJPDND-CTRFHGHOSA-N 0 0 703.934 10.255 10 0 KKAERN COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@H]2C(=O)c3c(O)cc(OC)cc3O[C@@H]2c2ccc(OC)cc2)cc1 ZINC000299817743 572140044 /nfs/dbraw/zinc/14/00/44/572140044.db2.gz RCENZFSDCKZBLJ-PPYDQSFFSA-N 0 0 584.577 5.395 10 0 KKAERN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000252503474 572261855 /nfs/dbraw/zinc/26/18/55/572261855.db2.gz VCWUDVRHYBNGTF-YTWREUDNSA-N 0 0 536.671 7.844 10 0 KKAERN Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cn1 ZINC000253387914 572282891 /nfs/dbraw/zinc/28/28/91/572282891.db2.gz MRFOPLWJZULAQD-SWGQDTFXSA-N 0 0 610.636 7.084 10 0 KKAERN CC(=O)O[C@@H](C[C@@H](C)[C@]12O[C@H]1C[C@@]1(C)C2=CC(=O)[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]21C)[C@H]1OC1(C)C ZINC000043649135 290681702 /nfs/dbraw/zinc/68/17/02/290681702.db2.gz UUJREHQYYSZHDT-URRJHNPRSA-N 0 0 526.714 5.606 10 0 biogenic KKAERN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@H]3OC(C)=O ZINC000072133963 291957354 /nfs/dbraw/zinc/95/73/54/291957354.db2.gz JYFHWXOCTSBEPC-CUNMOGCISA-N 0 0 644.761 6.038 10 0 biogenic,in-vitro KKAERN CCOC(=O)c1nnn2c1nc(Sc1nnc(Cc3ccccc3)n1-c1cccc(C(F)(F)F)c1)c1ccccc12 ZINC000002180957 551785049 /nfs/dbraw/zinc/78/50/49/551785049.db2.gz NKBBIXKKFLEVPI-UHFFFAOYSA-N 0 0 575.576 5.796 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c(C)c1 ZINC000003097327 552287710 /nfs/dbraw/zinc/28/77/10/552287710.db2.gz RHDJHIIMECIBQT-HXUWFJFHSA-N 0 0 531.747 7.891 10 0 KKAERN CCCCc1nc(Cl)c(C(=O)O[C@H](C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003945413 552423354 /nfs/dbraw/zinc/42/33/54/552423354.db2.gz IDAWWPOAHPVPMY-KRWDZBQOSA-N 0 0 553.019 5.450 10 0 KKAERN COc1ccc([C@@H](C(=O)Nc2ccc(OC)cc2OC)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 ZINC000008694455 553119848 /nfs/dbraw/zinc/11/98/48/553119848.db2.gz RTDILPAHPJFCKC-HKBQPEDESA-N 0 0 524.617 5.664 10 0 KKAERN CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c2ccccc12 ZINC000008711314 553125756 /nfs/dbraw/zinc/12/57/56/553125756.db2.gz XCGHSHQRZGGDCV-WXKAHTKJSA-N 0 0 619.743 5.751 10 0 KKAERN COc1ccc(NC(=O)[C@@]2(N(C=O)Cc3ccccc3F)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000008748815 553134726 /nfs/dbraw/zinc/13/47/26/553134726.db2.gz YYEIMJSSPLCCEM-MWCHUDNESA-N 0 0 516.613 5.394 10 0 KKAERN COc1ccccc1-c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1CCCO1 ZINC000011783030 553342422 /nfs/dbraw/zinc/34/24/22/553342422.db2.gz PVUWUMGYQVWISL-MHZLTWQESA-N 0 0 531.008 6.000 10 0 KKAERN COc1ccc(CC(=O)NC2CCC(CC3CCC(NC(=O)Cc4ccc(OC)cc4)CC3)CC2)cc1 ZINC000013967875 553498812 /nfs/dbraw/zinc/49/88/12/553498812.db2.gz BNKNNCDKMREIHH-UHFFFAOYSA-N 0 0 506.687 5.229 10 0 KKAERN CSc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccc(C)cc3)c(N3CCC(O)CC3)nc2c1 ZINC000014993151 553524142 /nfs/dbraw/zinc/52/41/42/553524142.db2.gz DJAHACPKMXOQTL-UHFFFAOYSA-N 0 0 501.652 5.662 10 0 KKAERN O=C(c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccc(C(=O)c3ccccc3)cc12)c1ccccc1 ZINC000015227695 553529486 /nfs/dbraw/zinc/52/94/86/553529486.db2.gz GAWMUXQWAAJVFJ-UHFFFAOYSA-N 0 0 505.573 7.299 10 0 KKAERN CCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)S(=O)(=O)c1cccc2ccccc21 ZINC000016490008 553566405 /nfs/dbraw/zinc/56/64/05/553566405.db2.gz HNBUEZHWRFZBNY-NDEPHWFRSA-N 0 0 504.677 5.476 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)Cc2cccnc2)C1(C)C ZINC000016949562 553584656 /nfs/dbraw/zinc/58/46/56/553584656.db2.gz RCTPRVZLUWUHPW-JNLGWIQLSA-N 0 0 538.736 6.115 10 0 KKAERN COc1cc(Cl)ccc1NC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)[C@H](C)c1ccccc1 ZINC000020275687 553630975 /nfs/dbraw/zinc/63/09/75/553630975.db2.gz PPRZGAKZMWSAKV-QGZVFWFLSA-N 0 0 501.048 6.335 10 0 KKAERN c1ccc(CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000072130311 553641141 /nfs/dbraw/zinc/64/11/41/553641141.db2.gz GQMVOFUMWKGWCK-QXKCZXNESA-N 0 0 538.640 6.213 10 0 in-vitro KKAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000072130323 553641186 /nfs/dbraw/zinc/64/11/86/553641186.db2.gz MOIKJQYGONYODK-JCSKESALSA-N 0 0 577.633 5.293 10 0 in-vitro KKAERN c1ccc(CO[C@@H]2O[C@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000072130312 553641207 /nfs/dbraw/zinc/64/12/07/553641207.db2.gz GQMVOFUMWKGWCK-PQMCBDDVSA-N 0 0 538.640 6.213 10 0 in-vitro KKAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000072130324 553641221 /nfs/dbraw/zinc/64/12/21/553641221.db2.gz MOIKJQYGONYODK-YLVCWQTMSA-N 0 0 577.633 5.293 10 0 in-vitro KKAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000072130335 553641553 /nfs/dbraw/zinc/64/15/53/553641553.db2.gz ZLDYVNVBKUGYMR-DWXUDQTOSA-N 0 0 715.824 7.144 10 0 in-vitro KKAERN ClC12C3[C@@]4(Cl)C5(Cl)C(Cl)([C@@]1(Cl)C(Cl)(Cl)[C@]35Cl)[C@]2(Cl)C4(Cl)Cl ZINC000072400334 553651704 /nfs/dbraw/zinc/65/17/04/553651704.db2.gz KFDNXHKRTQRVGV-XMWMJAEUSA-N 0 0 511.101 5.862 10 0 in-vitro KKAERN CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C ZINC000077272942 553657255 /nfs/dbraw/zinc/65/72/55/553657255.db2.gz RFUUSLGZROGYBV-NDEPHWFRSA-N 0 0 677.880 5.455 10 0 in-vitro KKAERN CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnnn4[C@H](C)OC(=O)OC4CCCCC4)cc3)c21 ZINC000077285913 553658156 /nfs/dbraw/zinc/65/81/56/553658156.db2.gz SJAVCSABPBKRNM-QHCPKHFHSA-N 0 0 638.725 6.985 10 0 in-vitro KKAERN CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C ZINC000077293534 553660275 /nfs/dbraw/zinc/66/02/75/553660275.db2.gz SPLSOBSINHEOSA-VSGBNLITSA-N 0 0 630.757 7.276 10 0 in-vitro KKAERN CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C ZINC000077312882 553664239 /nfs/dbraw/zinc/66/42/39/553664239.db2.gz XJKITIOIYQCXQR-WRXPCABDSA-N 0 0 548.896 11.875 10 0 in-vitro KKAERN 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](O)C(C)(C)O ZINC000084706463 553678020 /nfs/dbraw/zinc/67/80/20/553678020.db2.gz KRZLECBBHPYBFK-JSWHPQHOSA-N 0 0 532.762 5.365 10 0 biogenic KKAERN CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)C[C@@H](O)c1ccc(O)c(C=O)c1 ZINC000087493666 553693134 /nfs/dbraw/zinc/69/31/34/553693134.db2.gz WKYFAFRDKFUPLV-MUUNZHRXSA-N 0 0 513.675 6.075 10 0 KKAERN CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)C[C@H](O)c1ccc(O)c(C=O)c1 ZINC000087493665 553693185 /nfs/dbraw/zinc/69/31/85/553693185.db2.gz WKYFAFRDKFUPLV-NDEPHWFRSA-N 0 0 513.675 6.075 10 0 KKAERN C[C@]12CC[C@@H]3c4ccc(O[C@@H]5CCCCO5)cc4C(OCCCCCCCCCSCCCC(F)(F)C(F)(F)F)=C[C@H]3[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 ZINC000094303186 553695844 /nfs/dbraw/zinc/69/58/44/553695844.db2.gz DSWVHSAWFJOZPD-JELPBSNOSA-N 0 0 773.002 12.227 10 0 in-vitro KKAERN CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)[C@@H](C(=O)OCc1ccccc1)C(C)C ZINC000094313259 553697520 /nfs/dbraw/zinc/69/75/20/553697520.db2.gz PKNAGDVRWSWSRK-YACUFSJGSA-N 0 0 753.947 9.744 10 0 in-vitro KKAERN COc1cc2ccnc(Cc3ccc(C(=O)Oc4cccnc4)c(C(=O)Oc4cccnc4)c3)c2cc1OC ZINC000001481885 561675722 /nfs/dbraw/zinc/67/57/22/561675722.db2.gz AZZPTTFUCDPEKZ-UHFFFAOYSA-N 0 0 521.529 5.071 10 0 in-man KKAERN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc(CCc2ccc(C(=O)O[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)cc2)cc1 ZINC000027439503 553825598 /nfs/dbraw/zinc/82/55/98/553825598.db2.gz IEZCNUHOPMMWJB-PJSBOHIKSA-N 0 0 546.792 8.707 10 0 KKAERN Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000028570456 553842832 /nfs/dbraw/zinc/84/28/32/553842832.db2.gz ZGNPLCMMVKCTHM-UHFFFAOYSA-N 0 0 565.558 6.872 10 0 in-man KKAERN O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cc2)cc1 ZINC000029503488 553846768 /nfs/dbraw/zinc/84/67/68/553846768.db2.gz NPTUGYPXDZKOQB-UHFFFAOYSA-N 0 0 664.739 7.486 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(N5C(=O)c6ccc(Cl)cc6C5=O)c(C)c4)C3)c21 ZINC000033356040 553938194 /nfs/dbraw/zinc/93/81/94/553938194.db2.gz GIGALNOHPYMMPW-FQEVSTJZSA-N 0 0 714.038 5.550 10 0 KKAERN O=C(Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc2oc(-c3cccnc3)nc2c1 ZINC000033358189 553953575 /nfs/dbraw/zinc/95/35/75/553953575.db2.gz MNESREDLZZIABN-GJZUVCINSA-N 0 0 690.682 7.199 10 0 KKAERN COc1cc(Cl)c(OC)c(P(C2CCCCC2)C2CCCCC2)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC000097971594 553962576 /nfs/dbraw/zinc/96/25/76/553962576.db2.gz GNFBFGBZWGRHHK-UHFFFAOYSA-N 0 0 571.226 11.167 10 0 KKAERN CC[C@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc(OC)cc1OC ZINC000033780174 553973276 /nfs/dbraw/zinc/97/32/76/553973276.db2.gz CYXRWOALQALAGY-SFHVURJKSA-N 0 0 501.576 5.052 10 0 KKAERN Cc1cccc(NC(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nc2)c1C ZINC000034681230 553984892 /nfs/dbraw/zinc/98/48/92/553984892.db2.gz GNVAZTVWCARVHY-UHFFFAOYSA-N 0 0 511.548 5.714 10 0 KKAERN CC(C)(C)N(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)S(=O)(=O)c1cccc2cccnc21 ZINC000034701007 553992892 /nfs/dbraw/zinc/99/28/92/553992892.db2.gz OHAWWXBYPTUUES-MHZLTWQESA-N 0 0 519.692 5.260 10 0 KKAERN CCCCN1C(=O)N[C@@H](c2cccc(NC(=O)NCc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1 ZINC000035712115 554066791 /nfs/dbraw/zinc/06/67/91/554066791.db2.gz OCEAJOWTDFKPCJ-MHZLTWQESA-N 0 0 526.637 5.849 10 0 KKAERN CC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4ccccc4Cl)n3-c3cc(Cl)ccc3C)n2)CC1 ZINC000098017561 554109119 /nfs/dbraw/zinc/10/91/19/554109119.db2.gz WWQYJZSVIJCIJY-UHFFFAOYSA-N 0 0 587.558 5.603 10 0 KKAERN CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)c1ccccc1 ZINC000036116133 554180620 /nfs/dbraw/zinc/18/06/20/554180620.db2.gz PORSUJBVUANNMQ-NBGIEHNGSA-N 0 0 511.087 6.156 10 0 KKAERN NC(=O)[C@@H]1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000022463073 561759387 /nfs/dbraw/zinc/75/93/87/561759387.db2.gz VWXFUOAKGNJSBI-SANMLTNESA-N 0 0 575.487 5.294 10 0 in-man KKAERN CCCCCC(C)(C)c1ccc2oc(-c3ccc(/C=C/c4ccc(-c5nc6cc(C(C)(C)CCCCC)ccc6o5)cc4)cc3)nc2c1 ZINC000100045645 554193592 /nfs/dbraw/zinc/19/35/92/554193592.db2.gz XBAGCVDYCPLURR-BUHFOSPRSA-N 0 0 638.896 13.189 10 0 KKAERN COc1ccc(/N=c2\scc(-c3ccc(Br)s3)n2CCc2ccc(OC)c(OC)c2)cc1 ZINC000100053468 554195332 /nfs/dbraw/zinc/19/53/32/554195332.db2.gz CSTKOGUCHFXBII-LCUIJRPUSA-N 0 0 531.497 6.542 10 0 KKAERN COc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2Cc2ccc(Cl)cc2)cc1 ZINC000100053464 554195381 /nfs/dbraw/zinc/19/53/81/554195381.db2.gz FEAJOSFLLUTGQN-OHYPFYFLSA-N 0 0 556.109 5.180 10 0 KKAERN O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000048544760 554322269 /nfs/dbraw/zinc/32/22/69/554322269.db2.gz DAOXFSBRQQPEIM-LFYBBSHMSA-N 0 0 510.737 7.352 10 0 KKAERN COc1cc([C@@H](O)[C@H](COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O ZINC000049888879 554326628 /nfs/dbraw/zinc/32/66/28/554326628.db2.gz IKHAPHPJWABCCU-QANYRGJISA-N 0 0 698.721 5.837 10 0 KKAERN Cc1cccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccccc4)c4cccc(C)c4)ccc2-3)c1 ZINC000059145295 554383638 /nfs/dbraw/zinc/38/36/38/554383638.db2.gz YUBXDAMWVRMLOG-UHFFFAOYSA-N 0 0 556.753 11.549 10 0 KKAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C[C@H]1C ZINC000059525742 554406500 /nfs/dbraw/zinc/40/65/00/554406500.db2.gz ZPSOLCVMTMSZGQ-WINIVTDRSA-N 0 0 602.982 5.496 10 0 KKAERN COc1cccc(-c2nc3sc4c(c3c(=O)n2CC(=O)Nc2ccc(Oc3ccccc3)cc2)CCCC4)c1 ZINC000100664085 554439417 /nfs/dbraw/zinc/43/94/17/554439417.db2.gz JDEFNXRRJUAOPN-UHFFFAOYSA-N 0 0 537.641 6.443 10 0 KKAERN Cc1nn(-c2ccccc2)c2nc(Cc3ccccc3)nc(N3CCN(C(=O)c4ccccc4Br)CC3)c12 ZINC000101110612 554641333 /nfs/dbraw/zinc/64/13/33/554641333.db2.gz JLKVLCVWXWEUFF-UHFFFAOYSA-N 0 0 567.491 5.440 10 0 KKAERN Cc1ccc(-c2c3cccnc3c(=O)n3c2C(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](C)CC3)cc1 ZINC000027317985 561852093 /nfs/dbraw/zinc/85/20/93/561852093.db2.gz LDXQLWNPGRANTO-SFHVURJKSA-N 0 0 573.537 7.092 10 0 KKAERN CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000101436378 554772043 /nfs/dbraw/zinc/77/20/43/554772043.db2.gz OZGJSGHVOOTSQB-BTYIYWSLSA-N 0 0 559.511 5.453 10 0 KKAERN Brc1cc2c(cc1Br)Oc1c(Br)c(Br)cc(Br)c1O2 ZINC000027437055 561860350 /nfs/dbraw/zinc/86/03/50/561860350.db2.gz BUTCDYWYGPQTPC-UHFFFAOYSA-N 0 0 578.674 7.397 10 0 KKAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)N1CCC(Cc2ccccc2)CC1 ZINC000101532388 554795035 /nfs/dbraw/zinc/79/50/35/554795035.db2.gz RYDREOHGYSLBIZ-UHFFFAOYSA-N 0 0 540.067 5.160 10 0 KKAERN Cc1cccc([C@H]2c3cc(OCc4nc(C(=O)N5CCSCC5)co4)ccc3CCN2C(=O)c2ccco2)c1 ZINC000102135160 554887791 /nfs/dbraw/zinc/88/77/91/554887791.db2.gz KDMSRSQKFMRIIQ-NDEPHWFRSA-N 0 0 543.645 5.132 10 0 KKAERN CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)N3CCc4ccccc4C3)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000102239163 554902339 /nfs/dbraw/zinc/90/23/39/554902339.db2.gz AUTDEXKFQZRVOL-PPTMTGTBSA-N 0 0 578.713 5.661 10 0 KKAERN Fc1cc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@H]2CCCO2)cc(F)c1F ZINC000102606046 554978818 /nfs/dbraw/zinc/97/88/18/554978818.db2.gz ORVLLAYTEOYXAD-HXUWFJFHSA-N 0 0 532.591 7.049 10 0 KKAERN Cc1cc2nc(-c3cccs3)cc(-c3nnc(SCc4cc(F)ccc4C(F)(F)F)n3C(C)C)c2cc1C ZINC000102786397 555067831 /nfs/dbraw/zinc/06/78/31/555067831.db2.gz IIMMTOUHFNQTDD-UHFFFAOYSA-N 0 0 556.654 8.870 10 0 KKAERN CCCCc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)n1 ZINC000103027395 555217181 /nfs/dbraw/zinc/21/71/81/555217181.db2.gz ROSVFJNGRAABRV-UHFFFAOYSA-N 0 0 588.634 7.544 10 0 KKAERN CC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1)C(=O)c1cccc2ccccc21 ZINC000103077122 555256013 /nfs/dbraw/zinc/25/60/13/555256013.db2.gz SJJSGDGIZYGZPO-UMSFTDKQSA-N 0 0 543.667 6.916 10 0 KKAERN CCOC(=O)CCCCCC(=O)N1CCc2c3cc(OC)ccc3[nH]c2[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000103109670 555284762 /nfs/dbraw/zinc/28/47/62/555284762.db2.gz VFAKHHJGFWHISX-UUWRZZSWSA-N 0 0 554.687 6.743 10 0 KKAERN O=C(Nc1cccc([C@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@@H]2C(=O)Nc2ccccc2)c1)c1ccc(F)cc1 ZINC000103161373 555321172 /nfs/dbraw/zinc/32/11/72/555321172.db2.gz KTVZYEZPJCCOJB-RRPNLBNLSA-N 0 0 543.982 6.432 10 0 KKAERN Cc1cc(-c2c(C)nc3scc(CC(=O)N4CCC(Cc5ccccc5)CC4)n3c2=O)nn1-c1cc(Cl)ccc1C ZINC000103169382 555324489 /nfs/dbraw/zinc/32/44/89/555324489.db2.gz ZUKNTVQAIILXKQ-UHFFFAOYSA-N 0 0 586.161 6.211 10 0 KKAERN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(NC(=O)Nc3ccc(Br)cc3)c2)N2CCCSC2=N1 ZINC000103175870 555327195 /nfs/dbraw/zinc/32/71/95/555327195.db2.gz RLMCFBGRVQVFDX-RUZDIDTESA-N 0 0 576.520 6.855 10 0 KKAERN CCCCc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000103179421 555328559 /nfs/dbraw/zinc/32/85/59/555328559.db2.gz WEBUFFCRIHAQTG-UHFFFAOYSA-N 0 0 573.619 7.152 10 0 KKAERN O=C(c1cc(-c2ccc(F)cc2)nn1-c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000103184554 555330658 /nfs/dbraw/zinc/33/06/58/555330658.db2.gz PJXUSBLHYYXWQG-UHFFFAOYSA-N 0 0 563.382 6.966 10 0 KKAERN O=C(CN(C[C@@H]1CCCO1)C(=O)c1ccc(F)cc1)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000103191631 555333667 /nfs/dbraw/zinc/33/36/67/555333667.db2.gz ROLMLMPSURNHEY-UKILVPOCSA-N 0 0 543.060 5.367 10 0 KKAERN O=C(CN(C[C@@H]1CCCO1)C(=O)c1ccc(F)cc1)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000103191625 555333669 /nfs/dbraw/zinc/33/36/69/555333669.db2.gz ROLMLMPSURNHEY-ZCYQVOJMSA-N 0 0 543.060 5.367 10 0 KKAERN COCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)S(=O)(=O)c1cccc2ccccc21 ZINC000103203662 555338600 /nfs/dbraw/zinc/33/86/00/555338600.db2.gz LUHCILSIXCPJAW-LJAQVGFWSA-N 0 0 534.703 5.103 10 0 KKAERN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc2ccccc2c1 ZINC000103220338 555340731 /nfs/dbraw/zinc/34/07/31/555340731.db2.gz HKSHOYNGBWHTES-DEOSSOPVSA-N 0 0 557.473 6.101 10 0 KKAERN O=C(CSc1nn2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nnc2s1)Nc1ccc(F)c(Cl)c1 ZINC000103531210 555431615 /nfs/dbraw/zinc/43/16/15/555431615.db2.gz HFMBYTOMTHCXJQ-UHFFFAOYSA-N 0 0 561.448 5.232 10 0 KKAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCCOc4ccc(Cl)c(C)c4)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000103532997 555433299 /nfs/dbraw/zinc/43/32/99/555433299.db2.gz YKPQAIWCUYNULC-RAWKODRKSA-N 0 0 619.139 5.227 10 0 KKAERN O=C(Nc1ccc(Oc2ccc3ccc(Oc4ccc(NC(=O)C(F)(F)F)cc4)cc3c2)cc1)C(F)(F)F ZINC000103552454 555444440 /nfs/dbraw/zinc/44/44/40/555444440.db2.gz UGNBBMOHXAJBKL-UHFFFAOYSA-N 0 0 534.412 7.426 10 0 KKAERN CC[C@]12C=C(COC(=O)c3cc(OC)c(OC)c(OC)c3)n3c4ccccc4c4c3[C@H]1N(C=CC2)CC4 ZINC000103600098 555454103 /nfs/dbraw/zinc/45/41/03/555454103.db2.gz SWQGMSKLVDNQQP-DGPALRBDSA-N 0 0 500.595 5.592 10 0 in-vitro KKAERN CCCOc1cccc(-c2nc3ccc(Cc4ccc5nc(-c6cccc(OCCC)c6)oc(=O)c5c4)cc3c(=O)o2)c1 ZINC000103612388 555455696 /nfs/dbraw/zinc/45/56/96/555455696.db2.gz NMRIJPFTNMSNMK-UHFFFAOYSA-N 0 0 574.633 7.192 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CC[C@H]3CCCO3)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028378314 561919693 /nfs/dbraw/zinc/91/96/93/561919693.db2.gz OJRDJVLOWJDYBJ-LJQANCHMSA-N 0 0 502.442 6.859 10 0 KKAERN Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)c3ccccc3)c2)c1 ZINC000028527161 561932412 /nfs/dbraw/zinc/93/24/12/561932412.db2.gz SCIGNWNFAKREND-UHFFFAOYSA-N 0 0 525.655 6.503 10 0 KKAERN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000035570603 562045395 /nfs/dbraw/zinc/04/53/95/562045395.db2.gz ZLQLOEPUQAGXOO-CZBYLUSZSA-N 0 0 544.820 9.101 10 0 KKAERN Nc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(-c2nc3ccccc3s2)c(-c2ccccc2)c1 ZINC000043208281 562647150 /nfs/dbraw/zinc/64/71/50/562647150.db2.gz ZGQKLJKGCUQYOG-UHFFFAOYSA-N 0 0 563.730 8.736 10 0 KKAERN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nonc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000043523907 562648881 /nfs/dbraw/zinc/64/88/81/562648881.db2.gz DEYBRWAHNDKJNC-JKSHRDJASA-N 0 0 570.818 8.628 10 0 KKAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccc(C(F)(F)F)cc2)C3=O)C1)N1CCCC[C@@H]1c1cccnc1 ZINC000049605506 562665957 /nfs/dbraw/zinc/66/59/57/562665957.db2.gz MFEUQEYSFONKRB-JYFHCDHNSA-N 0 0 576.619 5.867 10 0 KKAERN COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000060162154 562702584 /nfs/dbraw/zinc/70/25/84/562702584.db2.gz SDNXFBRRSBWDOR-HSZRJFAPSA-N 0 0 502.394 5.838 10 0 KKAERN CC(C)[C@H](CO)Nc1nc2c(ncn2C(C)C)c(Nc2ccc(C(=O)NCCNS(=O)(=O)c3cccc4c3cccc4N(C)C)c(Cl)c2)n1 ZINC000072129829 562726482 /nfs/dbraw/zinc/72/64/82/562726482.db2.gz NJNQGMFCZFMREY-MHZLTWQESA-N 0 0 708.289 5.161 10 0 KKAERN CCC(=O)C(CCCCCCOc1c(I)cc(I)cc1I)=C(O)CC ZINC000162819521 562849316 /nfs/dbraw/zinc/84/93/16/562849316.db2.gz BJERPXWCSMEALK-UHFFFAOYSA-N 0 0 682.118 6.404 10 0 KKAERN CC(C)(C)OC(=O)N1CCC([C@@H](COc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)n2c3ccccc3nc2-c2ccccc2)CC1 ZINC000169353003 562863331 /nfs/dbraw/zinc/86/33/31/562863331.db2.gz ZYHLHQNDSDWXSD-VQJSHJPSSA-N 0 0 703.887 10.036 10 0 KKAERN CC(C)(C)OC(=O)N1CCC([C@H](COc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)n2c3ccccc3nc2-c2ccccc2)CC1 ZINC000169353004 562863341 /nfs/dbraw/zinc/86/33/41/562863341.db2.gz ZYHLHQNDSDWXSD-RWYGWLOXSA-N 0 0 703.887 10.036 10 0 KKAERN COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000103959397 571370497 /nfs/dbraw/zinc/37/04/97/571370497.db2.gz MGVPBNJDRRYFJY-UHFFFAOYSA-N 0 0 547.306 5.139 10 0 KKAERN CCOC(=O)c1c(N)/c(=C\c2ccc(C(C)C)cc2)c2n1C(=O)[C@@H](c1ccc(C(C)C)cc1)SC=2C(=O)OCC ZINC000103977657 571370748 /nfs/dbraw/zinc/37/07/48/571370748.db2.gz FUUWGYLGSKNALS-AZUOUTSGSA-N 0 0 560.716 5.122 10 0 KKAERN CCOC(=O)C1=c2/c(=C/c3ccc(Cl)cc3Cl)c(N)c(C(=O)OC)n2C(=O)[C@H](c2ccc(Cl)cc2Cl)S1 ZINC000103977565 571370765 /nfs/dbraw/zinc/37/07/65/571370765.db2.gz UQFXUDGJZQJJRL-OMKLEDIQSA-N 0 0 600.307 5.099 10 0 KKAERN COc1c(Br)cc(C)cc1-c1cc(-c2ccccc2)cc(-c2cc(C)cc(Br)c2OC)n1 ZINC000105207919 571391852 /nfs/dbraw/zinc/39/18/52/571391852.db2.gz ABFFVIINSTWHNR-UHFFFAOYSA-N 0 0 553.294 8.242 10 0 KKAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(Oc4ccccc4)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(Oc2ccccc2)cc1 ZINC000105220235 571392135 /nfs/dbraw/zinc/39/21/35/571392135.db2.gz MRKYNWZYKQICBA-XWBFJZKFSA-N 0 0 613.626 5.273 10 0 KKAERN C/C(Cl)=C(\C)C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921084 571446056 /nfs/dbraw/zinc/44/60/56/571446056.db2.gz YFFTTWXZRLUZRK-IPKXAVHDSA-N 0 0 503.211 9.472 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920978 571446057 /nfs/dbraw/zinc/44/60/57/571446057.db2.gz KESXKGXHHQLNJU-DQJHBJTDSA-N 0 0 525.217 9.907 10 0 KKAERN CC[C@H](C)COC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921056 571446058 /nfs/dbraw/zinc/44/60/58/571446058.db2.gz BNCZLSHZKVRXSH-BQILCVLQSA-N 0 0 500.808 9.596 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921106 571446064 /nfs/dbraw/zinc/44/60/64/571446064.db2.gz TWQKFXYIPLCXKF-MDGZPUMXSA-N 0 0 548.896 10.156 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921052 571446082 /nfs/dbraw/zinc/44/60/82/571446082.db2.gz XXTAHAQGGBPUCT-DWUFNQPKSA-N 0 0 500.808 9.596 10 0 KKAERN CCCCCCOc1ccc(OCCOc2cccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(Cl)cc3)C(C(=O)OCC)=C(C)N=4)c2)cc1 ZINC000150342580 571458708 /nfs/dbraw/zinc/45/87/08/571458708.db2.gz ZFMZDCDATNWQDB-IQLRPJOQSA-N 0 0 675.247 6.869 10 0 KKAERN O=C(CN1C(=O)c2ccccc2C1=O)N(Cc1ccc(C(F)(F)F)cc1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000150346552 571460457 /nfs/dbraw/zinc/46/04/57/571460457.db2.gz ZNNCOMWUVCAPEY-WCLRDBALSA-N 0 0 750.818 6.759 10 0 KKAERN COc1ccc(NC(=O)[C@@]2(N(Cc3cccnc3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000150346538 571460470 /nfs/dbraw/zinc/46/04/70/571460470.db2.gz OFMQBQWRCLNTDB-JBIYDAGWSA-N 0 0 658.755 5.316 10 0 KKAERN N=C(O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000150350126 571461726 /nfs/dbraw/zinc/46/17/26/571461726.db2.gz KTHFOWIANASXOK-RZDXDWDHSA-N 0 0 740.976 6.609 10 0 KKAERN CCOC(=O)c1sc(=S)n(-c2ccc(Br)cc2)c1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000150388771 571471089 /nfs/dbraw/zinc/47/10/89/571471089.db2.gz TWZNCOQBAXZRGJ-UHFFFAOYSA-N 0 0 675.446 6.070 10 0 KKAERN CCOC(=O)C1=c2/c(=C/c3cccc(Br)c3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2cccc(Br)c2)S1 ZINC000150439735 571497658 /nfs/dbraw/zinc/49/76/58/571497658.db2.gz WRHGBOQECPXRAF-WNRWPCNTSA-N 0 0 702.446 5.057 10 0 KKAERN O=C(c1ccccc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1cccc(Br)c1 ZINC000150567877 571521374 /nfs/dbraw/zinc/52/13/74/571521374.db2.gz UDIOOKLOPXWZPQ-HHHXNRCGSA-N 0 0 627.336 7.712 10 0 KKAERN C[C@@H]1CCC[C@@H](NC(=O)[C@@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)[C@@H]1C ZINC000169691956 571558505 /nfs/dbraw/zinc/55/85/05/571558505.db2.gz FGTSIBGVNLBEHT-YMZAEZPUSA-N 0 0 506.828 5.241 10 0 KKAERN C[C@H]1CCc2c3c(=O)n(-c4ccccc4)n(CC(=O)c4ccc(Br)cc4)c3nc(-c3ccccc3)c2C1 ZINC000170622718 571562977 /nfs/dbraw/zinc/56/29/77/571562977.db2.gz SMDBRHDRXCXZAX-FQEVSTJZSA-N 0 0 552.472 6.624 10 0 KKAERN COc1cccc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1O ZINC000004096910 571685461 /nfs/dbraw/zinc/68/54/61/571685461.db2.gz WVPRAWNIVDFQBO-DUBIXASGSA-N 0 0 532.853 11.542 10 0 endogenous,in-man KKAERN Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cnc4c3ncn(C)c4=S)[C@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000253495422 572291666 /nfs/dbraw/zinc/29/16/66/572291666.db2.gz DANWQZWOTBYLKC-RJPUKIMISA-N 0 0 652.729 5.630 10 0 KKAERN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1c(Cl)cccc1Cl)C1CC1 ZINC000000699830 551529180 /nfs/dbraw/zinc/52/91/80/551529180.db2.gz SJDFUDGQFFEHFX-UHFFFAOYSA-N 0 0 502.467 6.589 10 0 KKAERN COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000000733717 551539718 /nfs/dbraw/zinc/53/97/18/551539718.db2.gz ASFVDRBYNYLCOA-UHFFFAOYSA-N 0 0 512.054 5.960 10 0 KKAERN Cc1cccc(N2C(=S)N[C@H]3c4cc(Br)ccc4O[C@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)c1 ZINC000002962966 552234888 /nfs/dbraw/zinc/23/48/88/552234888.db2.gz ZFZLEDNXMIVURC-NLJOTIRTSA-N 0 0 536.495 6.174 10 0 KKAERN C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000003932087 552422764 /nfs/dbraw/zinc/42/27/64/552422764.db2.gz SDCUWFRXMLQNCS-LFAPAAFUSA-N 0 0 658.770 7.945 10 0 in-vitro KKAERN O=C(Cc1ccccc1)N(Cc1cccnc1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008695997 553125016 /nfs/dbraw/zinc/12/50/16/553125016.db2.gz ROEXEXJEYWSDRD-GZYXPWJKSA-N 0 0 614.790 6.082 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(Cc2ccccc2)C(C)(C)C(=O)Nc2ccc(N(C)C)cc2)C1(C)C ZINC000008696014 553125290 /nfs/dbraw/zinc/12/52/90/553125290.db2.gz YDTZKVJNMFUXHD-AKGWNBJDSA-N 0 0 550.747 7.118 10 0 KKAERN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4c(OC)ccc5ccccc54)c(=O)n32)cc1OC ZINC000008711280 553125799 /nfs/dbraw/zinc/12/57/99/553125799.db2.gz CXDINXYWAFNSTP-GSTVVXAASA-N 0 0 605.716 5.361 10 0 KKAERN Cc1ccccc1N(CCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O)C(=O)c1ccccc1 ZINC000009514320 553276390 /nfs/dbraw/zinc/27/63/90/553276390.db2.gz ZVTIQVWJNFQYLP-UHFFFAOYSA-N 0 0 513.391 5.854 10 0 KKAERN COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4ccccc4Br)c(C)n3n2)c1 ZINC000009609213 553287879 /nfs/dbraw/zinc/28/78/79/553287879.db2.gz MKPKNJPQCZUJDO-UHFFFAOYSA-N 0 0 509.404 5.364 10 0 KKAERN O=C(Cn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O)NCCC1=CCCCC1 ZINC000009673569 553294330 /nfs/dbraw/zinc/29/43/30/553294330.db2.gz ZSZXLMSAOXLFMG-UHFFFAOYSA-N 0 0 510.084 6.372 10 0 KKAERN COc1ccccc1N1CCN(C(=O)c2ccc(C(=O)N(C3CCCCC3)C3CCCCC3)cc2)CC1 ZINC000009761222 553303021 /nfs/dbraw/zinc/30/30/21/553303021.db2.gz HUCJBSCKSISVSW-UHFFFAOYSA-N 0 0 503.687 5.765 10 0 KKAERN Cc1c(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315676 553333222 /nfs/dbraw/zinc/33/32/22/553333222.db2.gz XUBOEJYPOSFYBR-AREMUKBSSA-N 0 0 506.433 6.572 10 0 KKAERN O=C(N1CCOc2c(cc(-c3cccnc3)cc2OC[C@H]2CCCCO2)C1)C1(c2ccc(Cl)cc2)CCC1 ZINC000011913182 553349120 /nfs/dbraw/zinc/34/91/20/553349120.db2.gz SLGFGBAHHOXIEA-HHHXNRCGSA-N 0 0 533.068 6.193 10 0 KKAERN COc1cc2nc(-c3ccccc3C)c(CN(C(=O)CCn3nc(C)cc3C)C3CC3)cc2c(OC)c1OC ZINC000014988219 553523884 /nfs/dbraw/zinc/52/38/84/553523884.db2.gz CLUKFLXNUSXTSN-UHFFFAOYSA-N 0 0 528.653 5.631 10 0 KKAERN O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ccccn2)CN1Cc1ccccc1 ZINC000014994854 553524292 /nfs/dbraw/zinc/52/42/92/553524292.db2.gz ZNQKCUNEXYSRLD-WNJJXGMVSA-N 0 0 506.675 6.298 10 0 KKAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)C[C@@H]1OCc1ccccc1 ZINC000072130328 553641106 /nfs/dbraw/zinc/64/11/06/553641106.db2.gz SRENHNTZHHIUHN-ZSGBKPLLSA-N 0 0 563.650 5.785 10 0 in-vitro KKAERN c1ccc(CO[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000072130309 553641218 /nfs/dbraw/zinc/64/12/18/553641218.db2.gz GQMVOFUMWKGWCK-FXWXKKRFSA-N 0 0 538.640 6.213 10 0 in-vitro KKAERN O=C(OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O)c1ccccc1 ZINC000072130344 553641579 /nfs/dbraw/zinc/64/15/79/553641579.db2.gz QMSUAHOWIOAMNA-KAAJUZHGSA-N 0 0 554.639 5.317 10 0 in-vitro KKAERN CC(C)(OC(=O)C(c1ccccc1)c1ccccc1)[C@H]1C=C[C@](C)(OC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000072130472 553641704 /nfs/dbraw/zinc/64/17/04/553641704.db2.gz ZDEFCJAFGMGAGW-YAYIQTBWSA-N 0 0 558.718 8.241 10 0 in-vitro KKAERN CCC[C@@H](Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000077301313 553660945 /nfs/dbraw/zinc/66/09/45/553660945.db2.gz WRDCNWPENKTBFX-PMERELPUSA-N 0 0 662.802 7.093 10 0 in-vitro KKAERN O=C1CCC(=O)N1[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000077319425 553664739 /nfs/dbraw/zinc/66/47/39/553664739.db2.gz BWKVCDULSRPUBR-YQCUWLPOSA-N 0 0 621.730 5.833 10 0 in-vitro KKAERN C[C@@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000077319626 553664793 /nfs/dbraw/zinc/66/47/93/553664793.db2.gz PXEXKKMRQLSGBP-FKQKUNFOSA-N 0 0 620.869 5.772 10 0 in-vitro KKAERN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC(=O)[C@]2(O)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C ZINC000095914926 553715032 /nfs/dbraw/zinc/71/50/32/553715032.db2.gz GWMSDMQWKMSCJR-WWPUQACTSA-N 0 0 500.764 7.114 10 0 biogenic,in-vitro KKAERN CC1=CC[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)CC[C@]4(COC(=O)C4)O[C@@]3(C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@]12C ZINC000096023688 553723116 /nfs/dbraw/zinc/72/31/16/553723116.db2.gz GREIZWACRDERNJ-RXCLYVCLSA-N 0 0 679.766 6.305 10 0 biogenic KKAERN CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001539347 561677108 /nfs/dbraw/zinc/67/71/08/561677108.db2.gz QVFVAKQHELFATN-UHFFFAOYSA-N 0 0 554.676 5.229 10 0 investigational KKAERN Cc1nc2cnccc2n1-c1ccc(OCc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)cc1 ZINC000003802559 561682529 /nfs/dbraw/zinc/68/25/29/561682529.db2.gz ZKHUZIGQNHJVGZ-WEVVVXLNSA-N 0 0 503.005 7.680 10 0 KKAERN CC1(C)CC(N2CN(C3CC(C)(C)N(O)C(C)(C)C3)CN(C3CC(C)(C)N(O)C(C)(C)C3)C2)CC(C)(C)N1O ZINC000032106593 553862525 /nfs/dbraw/zinc/86/25/25/553862525.db2.gz LQANUMQRKWUXRX-UHFFFAOYSA-N 0 0 552.849 5.011 10 0 KKAERN COCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C ZINC000003966328 561691724 /nfs/dbraw/zinc/69/17/24/561691724.db2.gz JVBGZFRPTRKSBB-MJBQOYBXSA-N 0 0 505.655 5.170 10 0 in-man KKAERN O=c1c(OCc2ccccc2)c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c21 ZINC000008214500 561705186 /nfs/dbraw/zinc/70/51/86/561705186.db2.gz CSQNIJRRXIHHAY-UHFFFAOYSA-N 0 0 752.863 11.355 10 0 in-man KKAERN CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1ccc(C)cc1 ZINC000033655621 553966231 /nfs/dbraw/zinc/96/62/31/553966231.db2.gz OWGCCMFJUKDDLZ-NOTUOJBMSA-N 0 0 508.043 5.846 10 0 KKAERN CC1(c2ccccc2)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(O)(c2ccccc2)c2ccccc2)O1 ZINC000034111533 553980933 /nfs/dbraw/zinc/98/09/33/553980933.db2.gz QVQMFUMIQACODH-CZNDPXEESA-N 0 0 528.648 6.516 10 0 KKAERN CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)NCCc1ccccn1 ZINC000034686664 553988372 /nfs/dbraw/zinc/98/83/72/553988372.db2.gz ORUJPCHJZJAEGI-VEEOACQBSA-N 0 0 513.682 5.427 10 0 KKAERN COc1cc(CNC(=S)NC[C@@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O ZINC000013523856 561717166 /nfs/dbraw/zinc/71/71/66/561717166.db2.gz TVYDDDOENZEUAG-NRFANRHFSA-N 0 0 500.705 5.111 10 0 KKAERN CC[C@@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000034861854 554021700 /nfs/dbraw/zinc/02/17/00/554021700.db2.gz XWZWYTNJILIEJF-HSZRJFAPSA-N 0 0 504.652 5.494 10 0 KKAERN CC[C@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000034861855 554021702 /nfs/dbraw/zinc/02/17/02/554021702.db2.gz XWZWYTNJILIEJF-QHCPKHFHSA-N 0 0 504.652 5.494 10 0 KKAERN COc1ccc([C@H](CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc32)cc1 ZINC000013661450 561723598 /nfs/dbraw/zinc/72/35/98/561723598.db2.gz PROGRNRRJJYCNX-QHCPKHFHSA-N 0 0 513.590 5.630 10 0 KKAERN CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)C(C(=O)OCC)=C1C ZINC000035712025 554066835 /nfs/dbraw/zinc/06/68/35/554066835.db2.gz OUBVVMSYZACCQU-OAQYLSRUSA-N 0 0 505.402 5.951 10 0 KKAERN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1)c1cc(Cl)cc(Cl)c1 ZINC000035729363 554069220 /nfs/dbraw/zinc/06/92/20/554069220.db2.gz OOLDKYCIZJSPCD-HXUWFJFHSA-N 0 0 515.397 5.631 10 0 KKAERN CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1cccc(F)c1)C(=O)Nc1ccccc1C(F)(F)F ZINC000035829863 554079838 /nfs/dbraw/zinc/07/98/38/554079838.db2.gz CAESZQCLNPHZIM-XMMPIXPASA-N 0 0 502.512 5.520 10 0 KKAERN CC[C@H]1Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035886880 554088510 /nfs/dbraw/zinc/08/85/10/554088510.db2.gz RTYDVUSMZLQCDB-JWQCQUIFSA-N 0 0 511.043 5.718 10 0 KKAERN Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)N3CCCC3)CC2)cc1 ZINC000035992549 554125808 /nfs/dbraw/zinc/12/58/08/554125808.db2.gz RUPMZNKHNANIFE-UHFFFAOYSA-N 0 0 531.056 5.099 10 0 KKAERN Cc1ccc(NC(=O)N2CCN(c3ccc(NC(=O)C(C)C)cc3C(=O)N(C)Cc3ccccc3)CC2)cc1 ZINC000036001244 554128689 /nfs/dbraw/zinc/12/86/89/554128689.db2.gz VEZPXZFTVSCNER-UHFFFAOYSA-N 0 0 527.669 5.216 10 0 KKAERN C[C@@H](c1ccccc1)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)C1CCC1 ZINC000036074426 554174133 /nfs/dbraw/zinc/17/41/33/554174133.db2.gz KHGMCKYOJYSLCG-QFIPXVFZSA-N 0 0 532.088 5.226 10 0 KKAERN CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)c1ccccc1 ZINC000036116131 554180607 /nfs/dbraw/zinc/18/06/07/554180607.db2.gz PORSUJBVUANNMQ-CPJSRVTESA-N 0 0 511.087 6.156 10 0 KKAERN NS(=O)(=O)c1ccc(CCn2c(-c3ccc(Br)s3)cs/c2=N\c2cc(Cl)ccc2Cl)cc1 ZINC000100053675 554195591 /nfs/dbraw/zinc/19/55/91/554195591.db2.gz JPNNJOCLZAWGNC-QLYXXIJNSA-N 0 0 589.389 6.470 10 0 KKAERN c1cc(-c2ccc(-c3ccc(-c4ccccc4)cc3)s2)sc1-c1ccc(-c2ccc(-c3ccccc3)cc2)s1 ZINC000100212877 554249565 /nfs/dbraw/zinc/24/95/65/554249565.db2.gz ADQTZWZDPZWFPP-UHFFFAOYSA-N 0 0 552.789 11.873 10 0 KKAERN COc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1OCc1ccc(Cl)cc1 ZINC000048545467 554322250 /nfs/dbraw/zinc/32/22/50/554322250.db2.gz APMFUIBESBBFHL-UHFFFAOYSA-N 0 0 520.069 6.901 10 0 KKAERN Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCC1)O2 ZINC000048533779 554322259 /nfs/dbraw/zinc/32/22/59/554322259.db2.gz SJCAAQXTFPQIJG-QFIPXVFZSA-N 0 0 512.245 7.179 10 0 KKAERN C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C ZINC000101026577 554564046 /nfs/dbraw/zinc/56/40/46/554564046.db2.gz PQNYHZDFTWOVSD-INIZCTEOSA-N 0 0 536.082 5.881 10 0 KKAERN Cc1ccc(Cn2c3nnc(CCC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)n3c3ccccc3c2=O)cc1 ZINC000101036604 554565762 /nfs/dbraw/zinc/56/57/62/554565762.db2.gz QXQPVWMJXQPRCS-UHFFFAOYSA-N 0 0 596.735 5.267 10 0 KKAERN CCc1ccc(CNc2cnc3c(c2)c(NC(=O)[C@@H]2CCOC2)c(C(=O)OC)n3CCCc2ccccc2)cc1 ZINC000102162437 554890109 /nfs/dbraw/zinc/89/01/09/554890109.db2.gz PMQUYBAQGQVICK-RUZDIDTESA-N 0 0 540.664 5.605 10 0 KKAERN COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=S)N32)c1OC ZINC000102408718 554923040 /nfs/dbraw/zinc/92/30/40/554923040.db2.gz RFVHQPPQLBITQA-XUZZJYLKSA-N 0 0 522.001 5.625 10 0 KKAERN O=C(Nc1cccc(-c2cc3c(o2)CCN(C(=O)c2ccc4ccccc4c2)C3)c1)C(c1ccccc1)c1ccccc1 ZINC000102423342 554925588 /nfs/dbraw/zinc/92/55/88/554925588.db2.gz HSDFTBSKIFRWOC-UHFFFAOYSA-N 0 0 562.669 8.069 10 0 KKAERN C[C@@H](c1cc(-c2ccccc2)n[nH]1)N(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 ZINC000102489326 554938856 /nfs/dbraw/zinc/93/88/56/554938856.db2.gz NHGSIAGXFISZJE-NRFANRHFSA-N 0 0 582.104 5.962 10 0 KKAERN Fc1c(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@H]2CCCO2)cccc1C(F)(F)F ZINC000102606290 554979263 /nfs/dbraw/zinc/97/92/63/554979263.db2.gz MFMFTPUHZFCYJS-OAQYLSRUSA-N 0 0 564.608 7.790 10 0 KKAERN COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN(Cc3ccco3)C(=O)c3cc4c([nH]c3=O)CCCC4)cc12 ZINC000102703575 555013731 /nfs/dbraw/zinc/01/37/31/555013731.db2.gz LZSWSZPOQWRVCK-UHFFFAOYSA-N 0 0 563.654 6.230 10 0 KKAERN O=C(CN1CCc2sccc2[C@@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102840764 555081491 /nfs/dbraw/zinc/08/14/91/555081491.db2.gz BGGDUBNALOAPPM-SANMLTNESA-N 0 0 562.057 5.743 10 0 KKAERN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1 ZINC000103067840 555248038 /nfs/dbraw/zinc/24/80/38/555248038.db2.gz SYESLCNOPURKAA-LJAQVGFWSA-N 0 0 591.937 7.663 10 0 KKAERN CCNC(=O)Nc1ccc(N2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C(=O)NCc2ccc(F)cc2)c1 ZINC000103121682 555290733 /nfs/dbraw/zinc/29/07/33/555290733.db2.gz KVECEXRETGRWQE-UHFFFAOYSA-N 0 0 600.617 5.660 10 0 KKAERN Cc1ccc(-c2cn(-c3ccc(C)cc3)c(NC(=O)CN(CCN3CCOCC3)C(=O)c3ccc(Cl)cc3)n2)cc1 ZINC000103203444 555338253 /nfs/dbraw/zinc/33/82/53/555338253.db2.gz PJSHYXMNCSXGQQ-UHFFFAOYSA-N 0 0 572.109 5.223 10 0 KKAERN Nc1c2c(nn1-c1ccc(Cl)cc1)nc(N1CCN(Cc3c(Cl)cccc3Cl)CC1)nc2-c1ccc(F)cc1 ZINC000103234956 555341955 /nfs/dbraw/zinc/34/19/55/555341955.db2.gz RBBWHFRTUWHQBQ-UHFFFAOYSA-N 0 0 582.898 6.486 10 0 KKAERN COCCNC(=O)c1cccc(Nc2c(Oc3cccc(Cl)c3)cnn(-c3cccc(Cl)c3)c2=O)c1 ZINC000103376016 555370054 /nfs/dbraw/zinc/37/00/54/555370054.db2.gz ZZMUPRFRUOHFLU-UHFFFAOYSA-N 0 0 525.392 5.451 10 0 KKAERN CC[C@@H](c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1)[C@@H](C(C)=O)C(=O)N1C(=O)OC[C@H]1c1ccccc1 ZINC000103525243 555428003 /nfs/dbraw/zinc/42/80/03/555428003.db2.gz OFFBHRASEZKSAB-DHWXLLNHSA-N 0 0 560.694 7.312 10 0 in-vitro KKAERN C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1 ZINC000103587924 555452097 /nfs/dbraw/zinc/45/20/97/555452097.db2.gz QUWAECDNBHMOFR-CQSZACIVSA-N 0 0 524.470 6.471 10 0 KKAERN CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 ZINC000103616220 555456217 /nfs/dbraw/zinc/45/62/17/555456217.db2.gz UQCBNSLQAWFESY-UHFFFAOYSA-N 0 0 523.524 6.622 10 0 KKAERN O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1)N1CCCc2ccccc21 ZINC000103620935 555456721 /nfs/dbraw/zinc/45/67/21/555456721.db2.gz UUPMFPKMJIMXLN-UHFFFAOYSA-N 0 0 560.697 5.762 10 0 KKAERN O=C(Nc1cccc(O)c1)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1 ZINC000028478288 561928835 /nfs/dbraw/zinc/92/88/35/561928835.db2.gz BENCCIJZIBGARB-UQQQWYQISA-N 0 0 529.390 6.357 10 0 KKAERN O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F ZINC000033825161 562037693 /nfs/dbraw/zinc/03/76/93/562037693.db2.gz DHKRVFOEMXRVAR-UHFFFAOYSA-N 0 0 520.555 5.976 10 0 KKAERN CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1 ZINC000043199599 562646860 /nfs/dbraw/zinc/64/68/60/562646860.db2.gz YMKXJQJOYWHHKL-JYFHCDHNSA-N 0 0 554.544 5.647 10 0 KKAERN COc1cc2nccc(Oc3ccc(NC(=O)N4CCN(c5ccccc5)C4=O)cc3F)c2cc1OC ZINC000045286736 562660193 /nfs/dbraw/zinc/66/01/93/562660193.db2.gz MCTIWUDXKBCHRY-UHFFFAOYSA-N 0 0 502.502 5.658 10 0 KKAERN COc1ccc(NC(=O)Nc2ccc(OCCCOc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)cc2)cc1 ZINC000064549843 562708144 /nfs/dbraw/zinc/70/81/44/562708144.db2.gz XHNXWEXAXNEVGQ-UHFFFAOYSA-N 0 0 556.619 6.840 10 0 KKAERN O=C(Nc1ccccc1)Nc1cccc(CCNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c32)c1 ZINC000096272626 562794179 /nfs/dbraw/zinc/79/41/79/562794179.db2.gz VGXRCDITQXUDTO-UHFFFAOYSA-N 0 0 525.612 7.855 10 0 KKAERN COC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc(NC(=O)OC(C)(C)C)cs5)ccc4[nH]3)ccc2[nH]1 ZINC000140765820 562833298 /nfs/dbraw/zinc/83/32/98/562833298.db2.gz CQODNOVJWWINRW-UHFFFAOYSA-N 0 0 573.631 6.349 10 0 KKAERN COC(=O)c1ccc(NC(=O)c2cccc(-c3cn4ccnc4c(Nc4ccc(OC)c(OC)c4)n3)c2)cc1 ZINC000145217152 562836922 /nfs/dbraw/zinc/83/69/22/562836922.db2.gz YOPAYVFARYKQBD-UHFFFAOYSA-N 0 0 523.549 5.196 10 0 KKAERN CCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2Cl)c2n1C(=O)[C@H](c1ccc(Cl)cc1Cl)SC=2C(=O)OC ZINC000103976829 571370709 /nfs/dbraw/zinc/37/07/09/571370709.db2.gz JLLISNCROYCFDJ-OMKLEDIQSA-N 0 0 600.307 5.099 10 0 KKAERN CCOC(=O)c1c(N)/c(=C\c2ccc(C(C)C)cc2)c2n1C(=O)[C@H](c1ccc(C(C)C)cc1)SC=2C(=O)OCC ZINC000103977662 571370720 /nfs/dbraw/zinc/37/07/20/571370720.db2.gz FUUWGYLGSKNALS-HONNWAMPSA-N 0 0 560.716 5.122 10 0 KKAERN CC(=O)O[C@H]1CC[C@]23CO[C@H](C[C@H]4[C@@H]5CC[C@H](OC(=O)c6ccccc6)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1 ZINC000118912699 571443495 /nfs/dbraw/zinc/44/34/95/571443495.db2.gz GQYKZODGDKSKFX-RIEKHVHSSA-N 0 0 531.487 5.693 10 0 KKAERN CC[C@@H](C)COC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921054 571446040 /nfs/dbraw/zinc/44/60/40/571446040.db2.gz BNCZLSHZKVRXSH-TYGQLFQGSA-N 0 0 500.808 9.596 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)C5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921025 571446049 /nfs/dbraw/zinc/44/60/49/571446049.db2.gz JKUPOCUMJTXCDM-JYVSYNMJSA-N 0 0 512.888 10.237 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921032 571446060 /nfs/dbraw/zinc/44/60/60/571446060.db2.gz AGJAOGVRZBWZKY-ZGNLIGJYSA-N 0 0 534.825 9.407 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921166 571446174 /nfs/dbraw/zinc/44/61/74/571446174.db2.gz RMTOZRKEZPPZRR-VUARJUAMSA-N 0 0 506.771 9.612 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921125 571446180 /nfs/dbraw/zinc/44/61/80/571446180.db2.gz INVWXABPNWDEQY-VUARJUAMSA-N 0 0 506.840 9.970 10 0 KKAERN Cc1cccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118921136 571446185 /nfs/dbraw/zinc/44/61/85/571446185.db2.gz QCRCKHRUHHEQLK-WASXNZKASA-N 0 0 520.798 9.920 10 0 KKAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](OC(C)=O)[C@@]2(O)C1 ZINC000123256782 571448357 /nfs/dbraw/zinc/44/83/57/571448357.db2.gz FSOSLUNLZBKXMA-MMDBMLAYSA-N 0 0 504.752 6.696 10 0 KKAERN COc1ccc(NC(=O)C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000139284077 571453049 /nfs/dbraw/zinc/45/30/49/571453049.db2.gz AKGXYCUOSRHATR-GVUSLMEPSA-N 0 0 595.618 5.212 10 0 KKAERN CCCCCCOc1ccc(OCCOc2ccccc2/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000150342572 571458730 /nfs/dbraw/zinc/45/87/30/571458730.db2.gz LYWPYBMSLHZMAB-UZZITVPMSA-N 0 0 670.828 6.224 10 0 KKAERN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4cn(Cc5ccc(Cl)c(Cl)c5)c5ccccc45)c(=O)n32)cc1OC ZINC000150345174 571459785 /nfs/dbraw/zinc/45/97/85/571459785.db2.gz IRRYFMAHDKYNPQ-MEPONEFDSA-N 0 0 723.682 7.509 10 0 KKAERN COc1ccc(NC(=O)[C@@]2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000150346548 571460483 /nfs/dbraw/zinc/46/04/83/571460483.db2.gz YGTLRXPEPZGPOK-CXQDUOAASA-N 0 0 725.764 6.940 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@]2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(C)c1 ZINC000150346557 571460547 /nfs/dbraw/zinc/46/05/47/571460547.db2.gz MYRSWDAEJWDHBW-WBUBSSHPSA-N 0 0 707.793 7.848 10 0 KKAERN CCCCOc1ccc2c(c1)Oc1cc(O[P@](=O)(OC)O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O[C@@H](C)OCC)[C@@H]4OC(C)(C)O[C@H]43)ccc1[C@@]21OC(=O)c2ccccc21 ZINC000150349199 571461431 /nfs/dbraw/zinc/46/14/31/571461431.db2.gz UALSOBIBQAPBQI-BMYUCGAESA-N 0 0 796.803 7.774 10 0 in-vitro KKAERN CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000150355536 571463098 /nfs/dbraw/zinc/46/30/98/571463098.db2.gz QUWPKVRCMDIMRN-UGDYBXLTSA-N 0 0 895.393 6.144 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN([C@@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)c21 ZINC000150406496 571479717 /nfs/dbraw/zinc/47/97/17/571479717.db2.gz VRUGEZJJBBMEPK-ZUKKLESISA-N 0 0 714.126 5.736 10 0 KKAERN C[C@@H]1CCc2c3c(=O)n(-c4ccccc4)n(CC(=O)c4ccc(Br)cc4)c3nc(-c3ccccc3)c2C1 ZINC000170622717 571562944 /nfs/dbraw/zinc/56/29/44/571562944.db2.gz SMDBRHDRXCXZAX-HXUWFJFHSA-N 0 0 552.472 6.624 10 0 KKAERN CC1=C2CC[C@@H](C)CC23[C@@H]2C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@@H]2C1[C@@H]1C(=O)N(Cc2ccc(Cl)cc2)C(=O)[C@@H]13 ZINC000215752202 571586018 /nfs/dbraw/zinc/58/60/18/571586018.db2.gz UWJPLEQJYVJJTL-PRYBLQLZSA-N 0 0 577.508 5.662 10 0 KKAERN COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=S)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000261506732 572112748 /nfs/dbraw/zinc/11/27/48/572112748.db2.gz AMTYSYZKQRHTLI-UPRLRBBYSA-N 0 0 560.672 5.301 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(C[C@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000407986910 572156424 /nfs/dbraw/zinc/15/64/24/572156424.db2.gz PDUVASMJZRPEOU-IPSHMJAHSA-N 0 0 501.689 5.827 10 0 KKAERN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000252503471 572261863 /nfs/dbraw/zinc/26/18/63/572261863.db2.gz VCWUDVRHYBNGTF-AHSZACKOSA-N 0 0 536.671 7.844 10 0 KKAERN COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(C(F)(F)F)cc4Cl)o1)N(C)CC3)OCO2 ZINC000257173460 572305885 /nfs/dbraw/zinc/30/58/85/572305885.db2.gz OBNYWIIEDVBOLI-KRWDZBQOSA-N 0 0 507.892 6.158 10 0 KKAERN O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1)NC1CCCCC1 ZINC000004258906 291992656 /nfs/dbraw/zinc/99/26/56/291992656.db2.gz UTNIRTPDTMEQCE-SQJMNOBHSA-N 0 0 510.638 5.229 10 0 KKAERN COc1ccccc1NC(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCc2ccccc2)c1 ZINC000000751114 551541736 /nfs/dbraw/zinc/54/17/36/551541736.db2.gz NURTVIZDXPUYJC-UHFFFAOYSA-N 0 0 520.633 5.874 10 0 KKAERN C[C@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000001409696 551664183 /nfs/dbraw/zinc/66/41/83/551664183.db2.gz CPTSAXWTKWGSCP-MUUNZHRXSA-N 0 0 555.622 5.688 10 0 KKAERN COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCCc4c[nH]c5ccccc45)c3N2)cc1OC ZINC000003012586 552259612 /nfs/dbraw/zinc/25/96/12/552259612.db2.gz CPIDOTGJHBREKB-OFNKIYASSA-N 0 0 513.520 5.014 10 0 KKAERN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4c(OC)ccc5ccccc54)c(=O)n32)cc1OC ZINC000008711284 553125750 /nfs/dbraw/zinc/12/57/50/553125750.db2.gz CXDINXYWAFNSTP-SAGCDJCOSA-N 0 0 605.716 5.361 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@]2(N(C(=O)Cc3ccccc3)C3CC3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(C)c1 ZINC000008748867 553134675 /nfs/dbraw/zinc/13/46/75/553134675.db2.gz PWEOBGXZGQLYSZ-WFLWKIQJSA-N 0 0 520.717 6.738 10 0 KKAERN COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(=O)c1cc(C)c(C)[nH]c1=O ZINC000011786212 553342780 /nfs/dbraw/zinc/34/27/80/553342780.db2.gz KOECEAACRYOZFP-UHFFFAOYSA-N 0 0 515.679 5.916 10 0 KKAERN O=C(N1CCOc2c(cc(-c3cccnc3)cc2OC[C@@H]2CCCCO2)C1)C1(c2ccc(Cl)cc2)CCC1 ZINC000011913181 553349128 /nfs/dbraw/zinc/34/91/28/553349128.db2.gz SLGFGBAHHOXIEA-MHZLTWQESA-N 0 0 533.068 6.193 10 0 KKAERN COc1cc2nc(-c3ccccc3C)c(CN(C(=O)CCn3ccc(C)n3)C3CC3)cc2c(OC)c1OC ZINC000012509395 553382400 /nfs/dbraw/zinc/38/24/00/553382400.db2.gz ANJHFXYGAFRESY-UHFFFAOYSA-N 0 0 514.626 5.322 10 0 KKAERN CCCCc1ccc(C(=O)N(CCC(C)C)CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)cc1 ZINC000016437012 553564786 /nfs/dbraw/zinc/56/47/86/553564786.db2.gz RPSLLMPCBINTMU-UHFFFAOYSA-N 0 0 516.730 6.948 10 0 KKAERN O=P(OCc1ccccc1)(OCc1ccccc1)OC[C@H]1O[C@@H](COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000072130176 553640885 /nfs/dbraw/zinc/64/08/85/553640885.db2.gz WDFLDGLHRHVJCE-WKKVWOBLSA-N 0 0 684.615 6.592 10 0 in-vitro KKAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 ZINC000072130322 553641199 /nfs/dbraw/zinc/64/11/99/553641199.db2.gz MOIKJQYGONYODK-VMLASOICSA-N 0 0 577.633 5.293 10 0 in-vitro KKAERN O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000072130334 553641480 /nfs/dbraw/zinc/64/14/80/553641480.db2.gz ZLDYVNVBKUGYMR-ONHHHXGHSA-N 0 0 715.824 7.144 10 0 in-vitro KKAERN CCO[P@](=O)(CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12)OCc1ccccc1 ZINC000072130392 553641488 /nfs/dbraw/zinc/64/14/88/553641488.db2.gz VNKSWNXKCSPUKO-UBAKVLGUSA-N 0 0 680.893 6.682 10 0 in-vitro KKAERN COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC ZINC000072130381 553641512 /nfs/dbraw/zinc/64/15/12/553641512.db2.gz AXRPIIITHOBDDV-YDPTYEFTSA-N 0 0 685.903 5.261 10 0 in-vitro KKAERN CC(C)[C@H](NCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)C(=O)OCc1ccccc1 ZINC000072130415 553641746 /nfs/dbraw/zinc/64/17/46/553641746.db2.gz MGBJPNDAJWSIAT-WBCKFURZSA-N 0 0 683.856 8.705 10 0 in-vitro KKAERN O=C([O-])c1cc(Cc2cc([C@@H](O)C[NH2+]CCCCCCOCCCCc3ccccc3)ccc2O)c2ccccc2c1O ZINC000072132571 553643788 /nfs/dbraw/zinc/64/37/88/553643788.db2.gz RQBBDIIWJKBGAP-UMSFTDKQSA-N 0 0 585.741 6.763 10 0 in-vitro KKAERN CC(=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000077269946 553655787 /nfs/dbraw/zinc/65/57/87/553655787.db2.gz PWSSOQXNYDHSCA-YKMXLWNGSA-N 0 0 596.676 5.888 10 0 in-vitro KKAERN O=C(OCc1ccccc1)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O ZINC000077272679 553657016 /nfs/dbraw/zinc/65/70/16/553657016.db2.gz MNWDGGWCXDXJBW-UHFFFAOYSA-N 0 0 511.597 5.155 10 0 in-vitro KKAERN COc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@H]2[S@@](=O)c2ccc(C)cc2)cc1 ZINC000077303260 553662036 /nfs/dbraw/zinc/66/20/36/553662036.db2.gz NXMQERRYNBQWBA-AYSRXBEYSA-N 0 0 630.759 6.130 10 0 in-vitro KKAERN CC(C)OC(=O)Nc1ncnc2c1ncn2C[C@@H](C)OCP(=O)(OCc1ccccc1)OCc1ccccc1 ZINC000077313320 553664493 /nfs/dbraw/zinc/66/44/93/553664493.db2.gz BOCUFFJMDAIOMR-OAQYLSRUSA-N 0 0 553.556 5.773 10 0 in-vitro KKAERN O=C(Nc1ccccc1Oc1cccnc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000020538553 553670986 /nfs/dbraw/zinc/67/09/86/553670986.db2.gz MFHZYAHABKSZCZ-UHFFFAOYSA-N 0 0 500.562 5.745 10 0 KKAERN CC[C@H](C)NC(=O)c1cccc(CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1 ZINC000085410452 553680347 /nfs/dbraw/zinc/68/03/47/553680347.db2.gz HMPACUOVMGEYKI-KRWDZBQOSA-N 0 0 511.573 6.169 10 0 KKAERN CC1=CC2(C)[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000095719271 553709821 /nfs/dbraw/zinc/70/98/21/553709821.db2.gz SKKSYTVULWFXOQ-PSTYTLODSA-N 0 0 564.252 5.808 10 0 KKAERN CC1=CC2(C)[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000095719273 553709825 /nfs/dbraw/zinc/70/98/25/553709825.db2.gz SKKSYTVULWFXOQ-CKIMKJIWSA-N 0 0 564.252 5.808 10 0 KKAERN CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1 ZINC000001549068 561677420 /nfs/dbraw/zinc/67/74/20/561677420.db2.gz HMXDWDSNPRNUKI-UHFFFAOYSA-N 0 0 522.274 6.302 10 0 investigational KKAERN Fc1cc(F)cc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@H]2CCCO2)c1 ZINC000025165509 553804500 /nfs/dbraw/zinc/80/45/00/553804500.db2.gz AHUXYQVZXHJQJY-HSZRJFAPSA-N 0 0 514.601 6.910 10 0 KKAERN CCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc(Br)cc1 ZINC000003144009 561681460 /nfs/dbraw/zinc/68/14/60/561681460.db2.gz AIXUYMZTCIRTLM-UHFFFAOYSA-N 0 0 527.459 5.793 10 0 KKAERN COc1ccc([C@@H](CCc2ccc(O)cc2OC)c2cc(CCC(=O)c3ccc(O)cc3)c(OC)cc2O)cc1 ZINC000028968101 553843862 /nfs/dbraw/zinc/84/38/62/553843862.db2.gz SLJWKFROLINAGW-MUUNZHRXSA-N 0 0 542.628 6.409 10 0 biogenic KKAERN COc1ccc([C@H](CCc2ccc(O)cc2OC)c2cc(CCC(=O)c3ccc(O)cc3)c(OC)cc2O)cc1 ZINC000028968107 553843985 /nfs/dbraw/zinc/84/39/85/553843985.db2.gz SLJWKFROLINAGW-NDEPHWFRSA-N 0 0 542.628 6.409 10 0 biogenic KKAERN COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 ZINC000003960622 561691087 /nfs/dbraw/zinc/69/10/87/561691087.db2.gz LSBDJGANJWONSP-UHFFFAOYSA-N 0 0 525.381 5.359 10 0 KKAERN COc1ccccc1-c1cc(/C=C2/C(=O)Nc3ncc(Br)cc32)cc(Br)c1O ZINC000003988916 561693211 /nfs/dbraw/zinc/69/32/11/561693211.db2.gz RIJBDOXTEPVDPJ-FRKPEAEDSA-N 0 0 502.162 5.481 10 0 KKAERN O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CCCCC2)c1)c1ccc(C(F)(F)F)cc1 ZINC000033474759 553960797 /nfs/dbraw/zinc/96/07/97/553960797.db2.gz ACBVGDQVFJBQAA-UHFFFAOYSA-N 0 0 521.583 6.583 10 0 KKAERN CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)NCCc1ccccn1 ZINC000034686666 553988347 /nfs/dbraw/zinc/98/83/47/553988347.db2.gz ORUJPCHJZJAEGI-BVRKHOPBSA-N 0 0 513.682 5.427 10 0 KKAERN CC(C)(C)N(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)S(=O)(=O)c1cccc2cccnc21 ZINC000034701008 553993132 /nfs/dbraw/zinc/99/31/32/553993132.db2.gz OHAWWXBYPTUUES-HHHXNRCGSA-N 0 0 519.692 5.260 10 0 KKAERN Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2I)c(C(=O)c2ccccc2)c1 ZINC000097998463 554041410 /nfs/dbraw/zinc/04/14/10/554041410.db2.gz YKZMUAWPUHFKAP-UHFFFAOYSA-N 0 0 560.391 6.335 10 0 KKAERN COc1ccc(CN(CCC(c2ccccc2)c2ccccc2)Cc2nc(C(=O)NC(C)C)cs2)cc1 ZINC000035815604 554078448 /nfs/dbraw/zinc/07/84/48/554078448.db2.gz OOOCYLWRHVICJD-UHFFFAOYSA-N 0 0 513.707 6.514 10 0 KKAERN C[C@@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000035844220 554082329 /nfs/dbraw/zinc/08/23/29/554082329.db2.gz XRJDNKCIURZSGM-SJDSSZBXSA-N 0 0 519.686 5.780 10 0 KKAERN Cc1c(C(=O)c2cccc3c(Br)cc(Br)cc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3 ZINC000014243596 561738388 /nfs/dbraw/zinc/73/83/88/561738388.db2.gz REHQOABXPFAPIU-GOSISDBHSA-N 0 0 584.308 6.125 10 0 KKAERN CC[C@H]1Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035886884 554088451 /nfs/dbraw/zinc/08/84/51/554088451.db2.gz RTYDVUSMZLQCDB-LOSJGSFVSA-N 0 0 511.043 5.718 10 0 KKAERN COc1ccc([C@@H](CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2c[nH]c3ccccc32)cc1OC ZINC000035888367 554089374 /nfs/dbraw/zinc/08/93/74/554089374.db2.gz CTCHEPRGETXAGS-HSZRJFAPSA-N 0 0 524.621 5.214 10 0 KKAERN Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c1Cc1ccccc1 ZINC000098021471 554119004 /nfs/dbraw/zinc/11/90/04/554119004.db2.gz JMKQVLSAVIBSIO-UHFFFAOYSA-N 0 0 534.557 6.163 10 0 KKAERN CN(Cc1ccccc1)C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)Cc2c(F)cccc2Cl)c1 ZINC000098049691 554168263 /nfs/dbraw/zinc/16/82/63/554168263.db2.gz UZBMQEFWBUMDSW-NOZRDPDXSA-N 0 0 599.106 5.718 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@H](C)Oc2cccc(O[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)c2I)c(C)c1 ZINC000100007327 554178555 /nfs/dbraw/zinc/17/85/55/554178555.db2.gz ZVOKSLMZXDIXPR-DHIUTWEWSA-N 0 0 614.524 6.954 10 0 KKAERN CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Br)c1 ZINC000100030136 554184602 /nfs/dbraw/zinc/18/46/02/554184602.db2.gz YFYXJTXZKPJSCL-DRLORSAXSA-N 0 0 572.912 6.301 10 0 KKAERN Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(C[C@@H](O)COCc1ccccc1)C1CC1 ZINC000036301774 554211657 /nfs/dbraw/zinc/21/16/57/554211657.db2.gz YKDGHUKPMAWVAM-HHHXNRCGSA-N 0 0 518.057 6.169 10 0 KKAERN CC[C@H](C)NC(=O)CN1c2c(c(C(C)(C)C)nn2-c2ccccc2Cl)[C@H](c2cccs2)SCC1=O ZINC000037425844 554245604 /nfs/dbraw/zinc/24/56/04/554245604.db2.gz UTUYKHMKANYDCG-HJPURHCSSA-N 0 0 531.147 5.969 10 0 KKAERN CC[C@H](C)NC(=O)CN1c2c(c(C(C)(C)C)nn2-c2ccccc2Cl)[C@@H](c2cccs2)SCC1=O ZINC000037425846 554245776 /nfs/dbraw/zinc/24/57/76/554245776.db2.gz UTUYKHMKANYDCG-QMHKHESXSA-N 0 0 531.147 5.969 10 0 KKAERN O=C(NCCCCCCNC(=O)Nc1nc(-c2ccccc2)cs1)Nc1nc(-c2ccccc2)cs1 ZINC000048524230 554321997 /nfs/dbraw/zinc/32/19/97/554321997.db2.gz PDUDHYHEKOCIAS-UHFFFAOYSA-N 0 0 520.684 6.437 10 0 KKAERN COc1ccc(NC(=O)/C=C/c2cccc(OC)c2OCc2ccc(Br)cc2)cc1Cl ZINC000048545345 554322238 /nfs/dbraw/zinc/32/22/38/554322238.db2.gz YINJRECKBWGDIP-MDWZMJQESA-N 0 0 502.792 6.351 10 0 KKAERN CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCc1ccccc1 ZINC000048545065 554322350 /nfs/dbraw/zinc/32/23/50/554322350.db2.gz BSJTXCLKKYKENT-UHFFFAOYSA-N 0 0 502.633 8.580 10 0 KKAERN ClC12C3[C@@]4(Cl)C5(Cl)C(Cl)([C@]1(Cl)C4(Cl)Cl)[C@]2(Cl)C(Cl)(Cl)[C@]35Cl ZINC000100353576 554332644 /nfs/dbraw/zinc/33/26/44/554332644.db2.gz KFDNXHKRTQRVGV-HVBHCWGMSA-N 0 0 511.101 5.862 10 0 in-vitro KKAERN CCOc1ccc(C2=C(/C=c3/sc4nc5ccccc5n4c3=O)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000100568727 554420972 /nfs/dbraw/zinc/42/09/72/554420972.db2.gz VEROTGKOSQWFPH-YAVLTXGNSA-N 0 0 546.623 6.582 10 0 KKAERN CC1=CCC[C@@H]2[C@@](C)(/C=C/C3=CC(=O)OC3)[C@@](C)(O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3cccnc3)[C@@]12C ZINC000059925934 554476149 /nfs/dbraw/zinc/47/61/49/554476149.db2.gz QSKVSBUCFQUTSW-IWSWVWQKSA-N 0 0 557.643 5.006 10 0 biogenic KKAERN O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCC(n2c3ccccc3nc2[C@H]2CCCO2)CC1 ZINC000100890927 554511987 /nfs/dbraw/zinc/51/19/87/554511987.db2.gz BQDOBEAEWBLABA-MUUNZHRXSA-N 0 0 533.632 5.128 10 0 KKAERN Cc1cc(F)ccc1N1C[C@@H](C(=O)N2CCC(c3c[nH]c4ccccc43)(c3c[nH]c4ccccc43)CC2)CC1=O ZINC000101403488 554760615 /nfs/dbraw/zinc/76/06/15/554760615.db2.gz DQIAEHRFKQRITA-QFIPXVFZSA-N 0 0 534.635 6.058 10 0 KKAERN Cc1cc(F)ccc1N1C[C@H](C(=O)N2CCC(c3c[nH]c4ccccc43)(c3c[nH]c4ccccc43)CC2)CC1=O ZINC000101403486 554760639 /nfs/dbraw/zinc/76/06/39/554760639.db2.gz DQIAEHRFKQRITA-JOCHJYFZSA-N 0 0 534.635 6.058 10 0 KKAERN Cc1cccc([C@@H]2c3cc(OCc4nc(C(=O)N5CCSCC5)co4)ccc3CCN2C(=O)c2ccco2)c1 ZINC000102135157 554887770 /nfs/dbraw/zinc/88/77/70/554887770.db2.gz KDMSRSQKFMRIIQ-MUUNZHRXSA-N 0 0 543.645 5.132 10 0 KKAERN CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)N3CCc4ccccc4C3)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000102239148 554902335 /nfs/dbraw/zinc/90/23/35/554902335.db2.gz AUTDEXKFQZRVOL-NYDCQLBNSA-N 0 0 578.713 5.661 10 0 KKAERN Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)N(Cc3ccc(C(F)(F)F)cc3)C2)n1 ZINC000102323253 554912153 /nfs/dbraw/zinc/91/21/53/554912153.db2.gz SNAMWVXIKDGEAF-RPBOFIJWSA-N 0 0 570.706 6.721 10 0 KKAERN COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)N(Cc3cc(F)ccc3F)C2)cc1 ZINC000102401307 554919770 /nfs/dbraw/zinc/91/97/70/554919770.db2.gz PAYFBLOFHSLFPE-IUDBTDONSA-N 0 0 571.693 7.190 10 0 KKAERN COc1cc2nc(-c3ccccc3C)c(CN(C(=O)c3cc(C)nn3C)C3CC3)cc2c(OC)c1OC ZINC000102703253 555013415 /nfs/dbraw/zinc/01/34/15/555013415.db2.gz LJDLEXDTHPIMDQ-UHFFFAOYSA-N 0 0 500.599 5.083 10 0 KKAERN Cc1ccccc1[C@@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C1 ZINC000102839005 555080507 /nfs/dbraw/zinc/08/05/07/555080507.db2.gz WLDJEQBSLLTGRL-XHCCPWGMSA-N 0 0 542.532 5.684 10 0 KKAERN Cc1ccccc1[C@H]1c2ccsc2CCN1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C1 ZINC000102839007 555080517 /nfs/dbraw/zinc/08/05/17/555080517.db2.gz WLDJEQBSLLTGRL-WINIVTDRSA-N 0 0 542.532 5.684 10 0 KKAERN CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCCC)C(=O)c1ccc(OC)cc1 ZINC000103066233 555246626 /nfs/dbraw/zinc/24/66/26/555246626.db2.gz GSHLNRJQYRXQLM-UHFFFAOYSA-N 0 0 568.556 6.379 10 0 KKAERN CSc1ccc(COc2coc(CN3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)cc2=O)cc1 ZINC000103109208 555284544 /nfs/dbraw/zinc/28/45/44/555284544.db2.gz CZPXRFLPYMVRCL-UHFFFAOYSA-N 0 0 586.554 5.936 10 0 KKAERN Cc1ccccc1[C@H]1c2ccsc2CCN1C(=O)CN(C1CCCCC1)S(=O)(=O)c1cccc2ccccc21 ZINC000103124667 555292482 /nfs/dbraw/zinc/29/24/82/555292482.db2.gz BQIHITHTIFFEDZ-YTTGMZPUSA-N 0 0 558.769 6.707 10 0 KKAERN O=C(Nc1cccc([C@@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@@H]2C(=O)Nc2ccccc2)c1)c1ccc(F)cc1 ZINC000103161370 555321117 /nfs/dbraw/zinc/32/11/17/555321117.db2.gz KTVZYEZPJCCOJB-SVBPBHIXSA-N 0 0 543.982 6.432 10 0 KKAERN COCCCN(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1)C(=O)c1ccc2c(c1)OCO2 ZINC000103187279 555332165 /nfs/dbraw/zinc/33/21/65/555332165.db2.gz RYDHIYFCPGPHGF-UHFFFAOYSA-N 0 0 571.649 5.112 10 0 KKAERN COc1cccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3ccc(Cl)c(Cl)c3)n2)c1 ZINC000103192461 555333839 /nfs/dbraw/zinc/33/38/39/555333839.db2.gz NWGSSMUAYIJCNY-UHFFFAOYSA-N 0 0 556.493 7.740 10 0 KKAERN O=C(c1cc(-c2ccc(F)cc2)nn1-c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000103228315 555341691 /nfs/dbraw/zinc/34/16/91/555341691.db2.gz XTBKBJFUXBJXTE-UHFFFAOYSA-N 0 0 551.065 6.879 10 0 KKAERN Cc1nn(-c2ccc(F)cc2)c2nc(Cc3ccc(C)cc3)nc(N3CCCN(C(=O)c4ccc5ccccc5c4)CC3)c12 ZINC000103275036 555349294 /nfs/dbraw/zinc/34/92/94/555349294.db2.gz DNASOODZVCJJRW-UHFFFAOYSA-N 0 0 584.699 6.668 10 0 KKAERN O=C(Nc1ccc([C@H]2OC(=O)N(Cc3ccc(F)cc3)[C@@H]2C(=O)NCCc2ccccn2)cc1)c1ccc(F)cc1 ZINC000103323768 555359004 /nfs/dbraw/zinc/35/90/04/555359004.db2.gz QFWYULFWVMNCQT-WUFINQPMSA-N 0 0 556.569 5.033 10 0 KKAERN O=C(Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(F)cc3)[C@H]2C(=O)NCCc2ccccn2)cc1)c1ccc(F)cc1 ZINC000103323766 555359074 /nfs/dbraw/zinc/35/90/74/555359074.db2.gz QFWYULFWVMNCQT-IZLXSDGUSA-N 0 0 556.569 5.033 10 0 KKAERN O=C(CN1CCN(C(=O)c2csc(Nc3ccc(F)cc3)n2)CC1)N(CCc1ccccc1)Cc1ccccc1 ZINC000103364227 555365592 /nfs/dbraw/zinc/36/55/92/555365592.db2.gz HMCPWDGKIUZPFC-UHFFFAOYSA-N 0 0 557.695 5.055 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000103447966 555420522 /nfs/dbraw/zinc/42/05/22/555420522.db2.gz LKNAAIWBFLSJRM-SQRDCTCHSA-N 0 0 588.729 6.221 10 0 KKAERN c1c2ccccc2sc1Cc1sc2ccccc2c1C(c1cc2ccccc2s1)c1cc2ccccc2s1 ZINC000103530126 555430296 /nfs/dbraw/zinc/43/02/96/555430296.db2.gz LALBIBPJMVIOQS-UHFFFAOYSA-N 0 0 558.818 11.316 10 0 KKAERN O=c1/c(=C\c2ccc(Sc3nc4ccccc4s3)o2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000103537585 555436565 /nfs/dbraw/zinc/43/65/65/555436565.db2.gz GLZLNWIWCBBXIM-HTCWZNLXSA-N 0 0 581.769 6.734 10 0 KKAERN Cc1cc(Br)c(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)c(Br)c1 ZINC000103613291 555455865 /nfs/dbraw/zinc/45/58/65/555455865.db2.gz CMFXIMYIKPEMST-UHFFFAOYSA-N 0 0 549.292 6.125 10 0 KKAERN C[C@H](Sc1nncn1C)C(=O)Nc1ccc2nc(SCC(=O)n3c4ccccc4c4c3CCCC4)sc2c1 ZINC000103614204 555456131 /nfs/dbraw/zinc/45/61/31/555456131.db2.gz FERIFBRYDZBFDL-INIZCTEOSA-N 0 0 562.746 5.810 10 0 KKAERN O=C1[C@H]2C=C[C@@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]4C=C[C@H](C(=O)N1c1cccc(Cl)c1Cl)C2C34 ZINC000103626470 555457715 /nfs/dbraw/zinc/45/77/15/555457715.db2.gz XJOOMTPKZJFECZ-SXHCYMDKSA-N 0 0 562.236 5.584 10 0 KKAERN CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000028568950 561937707 /nfs/dbraw/zinc/93/77/07/561937707.db2.gz VCQDNEMHUASJMM-JFXUYYLNSA-N 0 0 562.835 7.863 10 0 KKAERN Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc12 ZINC000028957676 561983234 /nfs/dbraw/zinc/98/32/34/561983234.db2.gz RCZHVXSTTOXWRM-UHFFFAOYSA-N 0 0 538.073 5.362 10 0 KKAERN CCCCCC[C@H](C)Oc1c(I)cc(I)cc1I ZINC000029559671 562032785 /nfs/dbraw/zinc/03/27/85/562032785.db2.gz RCYCFSQOKVAIIR-JTQLQIEISA-N 0 0 584.017 6.238 10 0 KKAERN C[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000044086849 562652250 /nfs/dbraw/zinc/65/22/50/562652250.db2.gz TUAXFVZNHOKOBU-GCNHMCACSA-N 0 0 562.835 7.719 10 0 KKAERN CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5cc(OCCN6CCOCC6)ccc5sc4n3)cc2)no1 ZINC000049679971 562669046 /nfs/dbraw/zinc/66/90/46/562669046.db2.gz MKGMVQKQNTXMPT-UHFFFAOYSA-N 0 0 560.680 5.857 10 0 KKAERN COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000060162159 562702537 /nfs/dbraw/zinc/70/25/37/562702537.db2.gz SDNXFBRRSBWDOR-QHCPKHFHSA-N 0 0 502.394 5.838 10 0 KKAERN O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(OC(F)(F)F)ccc21 ZINC000095696494 562788529 /nfs/dbraw/zinc/78/85/29/562788529.db2.gz JMCFDHMGNJAITC-UHFFFAOYSA-N 0 0 604.551 6.875 10 0 KKAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4Br)nc3c2)c1F ZINC000096937591 562804296 /nfs/dbraw/zinc/80/42/96/562804296.db2.gz IBQRRPBHCPRUEG-UHFFFAOYSA-N 0 0 550.385 5.070 10 0 KKAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Br)cc4)nc3c2)c1F ZINC000096937594 562804301 /nfs/dbraw/zinc/80/43/01/562804301.db2.gz PSMDMBRYXFYWDD-UHFFFAOYSA-N 0 0 550.385 5.070 10 0 KKAERN CCc1cc(CC[C@]2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1 ZINC000100078465 562806707 /nfs/dbraw/zinc/80/67/07/562806707.db2.gz SLVAPEZTBDBAPI-GDLZYMKVSA-N 0 0 503.647 5.124 10 0 investigational KKAERN COc1cc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000101805456 562812159 /nfs/dbraw/zinc/81/21/59/562812159.db2.gz XRBKJDHRNLCVHP-UMSFTDKQSA-N 0 0 597.756 7.083 10 0 KKAERN CCOC(=O)C1=c2/c(=C/c3ccc(Cl)cc3Cl)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccc(Cl)cc2Cl)S1 ZINC000103977570 571370731 /nfs/dbraw/zinc/37/07/31/571370731.db2.gz UQFXUDGJZQJJRL-JTVVXKTLSA-N 0 0 600.307 5.099 10 0 KKAERN O=C(N[C@@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc21 ZINC000113221864 571438500 /nfs/dbraw/zinc/43/85/00/571438500.db2.gz NXLUTEDAEFXMQR-DNQXCXABSA-N 0 0 619.993 7.572 10 0 KKAERN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[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]32)C1 ZINC000118913517 571443722 /nfs/dbraw/zinc/44/37/22/571443722.db2.gz VMOZFSWFUBLCNN-PTVQKYNCSA-N 0 0 512.775 7.845 10 0 KKAERN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[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]32)C1 ZINC000118913519 571443730 /nfs/dbraw/zinc/44/37/30/571443730.db2.gz VMOZFSWFUBLCNN-MIKDBFADSA-N 0 0 512.775 7.845 10 0 KKAERN CCCCOc1ccc(C(=O)S[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000118920596 571445856 /nfs/dbraw/zinc/44/58/56/571445856.db2.gz WEVIQMFAKYEXBJ-NVARWTMGSA-N 0 0 578.947 11.149 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C)(C)Br)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920953 571445942 /nfs/dbraw/zinc/44/59/42/571445942.db2.gz UQWIAMMHLWDTPY-MIXBDBMTSA-N 0 0 535.651 9.113 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921030 571446045 /nfs/dbraw/zinc/44/60/45/571446045.db2.gz AGJAOGVRZBWZKY-QXWSREICSA-N 0 0 534.825 9.407 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921126 571446153 /nfs/dbraw/zinc/44/61/53/571446153.db2.gz INVWXABPNWDEQY-JYVSYNMJSA-N 0 0 506.840 9.970 10 0 KKAERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](C=C[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921287 571446244 /nfs/dbraw/zinc/44/62/44/571446244.db2.gz PKKDIFDSSAHMMO-FAVSUQCCSA-N 0 0 589.858 5.213 10 0 KKAERN CC1(C)COC(CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)(c2ccc(F)cc2)OC1 ZINC000146509504 571456798 /nfs/dbraw/zinc/45/67/98/571456798.db2.gz KSLIHWCGHANRRN-CZNDPXEESA-N 0 0 583.675 7.954 10 0 KKAERN CN(C)c1ccc(NC(=O)[C@H](c2ccc(F)cc2)N(Cc2nc(-c3ccccc3)cs2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1 ZINC000150345731 571460038 /nfs/dbraw/zinc/46/00/38/571460038.db2.gz VGKQOLDPLWGBRB-XIFFEERXSA-N 0 0 647.732 5.953 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CCOc4ccc(C)cc4)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000150347931 571460992 /nfs/dbraw/zinc/46/09/92/571460992.db2.gz KDUMXSRUTLVSJU-CPOYULECSA-N 0 0 699.829 6.295 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(CCOc4ccc(C(C)(C)C)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 ZINC000150347950 571460994 /nfs/dbraw/zinc/46/09/94/571460994.db2.gz UXVVGDFAJWPRNM-OTURHAQKSA-N 0 0 687.887 7.328 10 0 KKAERN CCCC[NH+](CCCC)C[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 ZINC000150348820 571461245 /nfs/dbraw/zinc/46/12/45/571461245.db2.gz YYRVPOHAOANQSD-HKMICCGLSA-N 0 0 705.075 7.068 10 0 in-vitro KKAERN c1ccc(N(c2ccc(-c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6cccc7ccccc76)cc5)cc4)cc3)cc2)c2cccc3ccccc32)cc1 ZINC000150350192 571461746 /nfs/dbraw/zinc/46/17/46/571461746.db2.gz CWIUXGVIFIAHGZ-UHFFFAOYSA-N 0 0 740.950 15.934 10 0 KKAERN Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2cc(=O)n1CCc1c[nH]c2ccccc12 ZINC000150350720 571462048 /nfs/dbraw/zinc/46/20/48/571462048.db2.gz GJRGWGACPSYLAF-UHFFFAOYSA-N 0 0 643.556 6.542 10 0 KKAERN CC(=O)N1c2ccc(NC(=O)c3ccccc3Cl)cc2[C@]2(c3ccccc3)N(C(C)=O)c3ccc(NC(=O)c4ccccc4Cl)cc3[C@]12c1ccccc1 ZINC000150354027 571462865 /nfs/dbraw/zinc/46/28/65/571462865.db2.gz KSTBCMPSUQBSCA-CXNSMIOJSA-N 0 0 751.670 9.418 10 0 KKAERN Cn1c(SCC(=O)Nc2ccc3nc(SCC(=O)NC(c4ccccc4)c4ccccc4)sc3c2)nnc1-c1ccc(Cl)cc1Cl ZINC000150357506 571463377 /nfs/dbraw/zinc/46/33/77/571463377.db2.gz YJCZFXQRKOVCJC-UHFFFAOYSA-N 0 0 705.718 8.127 10 0 KKAERN O=C1c2ccc(-c3[nH]c(-c4ccc(O)cc4)nc3-c3ccccc3)cc2-c2cc(-c3[nH]c(-c4ccc(O)cc4)nc3-c3ccccc3)ccc21 ZINC000150363003 571464106 /nfs/dbraw/zinc/46/41/06/571464106.db2.gz TYYYKQQQQDUNOA-UHFFFAOYSA-N 0 0 648.722 9.757 10 0 KKAERN CCCCCCSc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(SCCCCCC)s6)s5)ccn4)c3)s2)s1 ZINC000150363242 571464267 /nfs/dbraw/zinc/46/42/67/571464267.db2.gz PVFSVOCKWIYZNG-UHFFFAOYSA-N 0 0 717.154 14.402 10 0 KKAERN Cc1ccc2c(c1)N(C(=O)CCC(=O)N1c3cc(C)ccc3-c3c(=S)ssc3C1(C)C)C(C)(C)c1ssc(=S)c1-2 ZINC000150673823 571528889 /nfs/dbraw/zinc/52/88/89/571528889.db2.gz UCFGDTHOXNAUPP-UHFFFAOYSA-N 0 0 640.968 9.986 10 0 KKAERN Cc1ccc(N(c2ccccc2)c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(N(c4ccccc4)c4ccc(C)cc4)ccc2-3)cc1 ZINC000202133436 571569320 /nfs/dbraw/zinc/56/93/20/571569320.db2.gz MCXDKNRIKYYUBW-UHFFFAOYSA-N 0 0 678.879 13.587 10 0 KKAERN c1cn(-c2ccc(-c3nc(-c4ccc(-n5ccnc5)cc4)nc(-c4ccc(-n5ccnc5)cc4)n3)cc2)cn1 ZINC000216086675 571592643 /nfs/dbraw/zinc/59/26/43/571592643.db2.gz CGYNZHSFXKAMGI-UHFFFAOYSA-N 0 0 507.561 5.430 10 0 KKAERN CO[C@]1(C)O[C@@H]2O[C@H](COCc3ccc(Cl)cc3)[C@H](OCc3ccc(Cl)cc3)[C@@H](OCc3ccc(Cl)cc3)[C@@H]2O1 ZINC000242592332 572198764 /nfs/dbraw/zinc/19/87/64/572198764.db2.gz OQCBMIBQRLNIFF-DYXWLRBRSA-N 0 0 609.930 6.795 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C5(C)COC(c6ccccc6)OC5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000242723092 572199400 /nfs/dbraw/zinc/19/94/00/572199400.db2.gz YDRTYBGGZODHJY-DYKUZRBQSA-N 0 0 590.889 9.692 10 0 KKAERN O=C1[C@@H]2C=C[C@@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@@H]4C=C[C@H](C(=O)N1c1cccc(Cl)c1Cl)[C@H]2[C@H]43 ZINC000253495957 572291641 /nfs/dbraw/zinc/29/16/41/572291641.db2.gz XJOOMTPKZJFECZ-FUFJNAQCSA-N 0 0 562.236 5.584 10 0 KKAERN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537302 572300135 /nfs/dbraw/zinc/30/01/35/572300135.db2.gz LCAHELMWRAYAAV-UQGZVAHQSA-N 0 0 533.794 5.838 10 0 KKAERN CC(C)c1ccc(/C=C2\N=C(SCC(=O)Nc3ccccc3OC(F)(F)F)N(c3ccccc3)C2=O)cc1 ZINC000254759809 572303411 /nfs/dbraw/zinc/30/34/11/572303411.db2.gz ZRGUMZAQMKWMIK-KQWNVCNZSA-N 0 0 539.579 6.824 10 0 KKAERN COc1ccc(CCN(Cc2nc(C(=O)N3CCc4ccccc4C3)cs2)Cc2ccc3c(c2)OCO3)cc1OC ZINC000000700770 551529087 /nfs/dbraw/zinc/52/90/87/551529087.db2.gz ADCKLLOTCIZIQY-UHFFFAOYSA-N 0 0 571.699 5.332 10 0 KKAERN O=S(=O)(Oc1ccccc1Cl)c1ccc(Oc2ccc(S(=O)(=O)Oc3ccccc3Cl)cc2)cc1 ZINC000002028525 551736692 /nfs/dbraw/zinc/73/66/92/551736692.db2.gz WLEJZBINSIGWKQ-UHFFFAOYSA-N 0 0 551.425 6.321 10 0 KKAERN COc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Cl)c1 ZINC000002962732 552234713 /nfs/dbraw/zinc/23/47/13/552234713.db2.gz ZZIPKGXCAPAWOL-BKSPAHHJSA-N 0 0 514.434 5.801 10 0 KKAERN COC(=O)c1ccc(OCP(C)(=O)COc2ccc(C(=O)OC)cc2Br)c(Br)c1 ZINC000003062792 552283675 /nfs/dbraw/zinc/28/36/75/552283675.db2.gz GEGSSHCQSLYHNG-UHFFFAOYSA-N 0 0 550.136 5.151 10 0 KKAERN COc1ccc([C@@H](NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000003467995 552389949 /nfs/dbraw/zinc/38/99/49/552389949.db2.gz CCYMHVIDKRZEEX-NDEPHWFRSA-N 0 0 565.489 5.559 10 0 KKAERN CC(C)(C(=O)[O-])c1cn2nc(NCCC[NH+]3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1 ZINC000003927238 552422492 /nfs/dbraw/zinc/42/24/92/552422492.db2.gz WTBRUSNNZKWTMI-UHFFFAOYSA-N 0 0 527.669 5.164 10 0 in-man KKAERN O[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000003956814 552423919 /nfs/dbraw/zinc/42/39/19/552423919.db2.gz OGOMAWHSXRDAKZ-IWJWPENGSA-N 0 0 540.656 5.677 10 0 in-vitro KKAERN O=C(O/C(=C\c1nccn1Cc1ccc(Cl)cc1)c1ccccc1Br)c1ccccc1Br ZINC000006446033 552588406 /nfs/dbraw/zinc/58/84/06/552588406.db2.gz VQTBGMIRQNZQNG-HAHDFKILSA-N 0 0 572.684 7.465 10 0 KKAERN COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2ccc(C)cc2Cl)[C@@H]1c1cn(C)c2ccccc12 ZINC000009561112 553281053 /nfs/dbraw/zinc/28/10/53/553281053.db2.gz ASPDJBQOWWWEIC-SXOMAYOGSA-N 0 0 502.014 5.706 10 0 KKAERN O=C(c1cn2ccccc2n1)N(CCc1ccc(F)cc1)Cc1cc2ccc(Cl)cc2nc1N1CCC(O)CC1 ZINC000011789629 553343083 /nfs/dbraw/zinc/34/30/83/553343083.db2.gz PKFLBYPBYDVAKK-UHFFFAOYSA-N 0 0 558.057 5.521 10 0 KKAERN CC1(C)O[C@@H]2[C@@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](OCc3ccccc3)[C@@H]2O1 ZINC000072130361 553641574 /nfs/dbraw/zinc/64/15/74/553641574.db2.gz PWXLICKIKLHOKC-UPYFENACSA-N 0 0 552.667 5.818 10 0 in-vitro KKAERN CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000072132768 553644018 /nfs/dbraw/zinc/64/40/18/553644018.db2.gz YMCPYGMMJJBRHX-UHFFFAOYSA-N 0 0 663.225 8.901 10 0 in-vitro KKAERN O=C(CCCCCCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 ZINC000020438133 553648548 /nfs/dbraw/zinc/64/85/48/553648548.db2.gz QFPNSSLOWVTSMI-UHFFFAOYSA-N 0 0 516.526 8.202 10 0 KKAERN Cc1ccc(C(=O)O[C@@H]2CO[C@@H]3CO[C@H](Cc4ccccc4)O[C@H]3[C@@H]2OC(=S)Oc2ccc(Cl)cc2Cl)cc1 ZINC000077271617 553656395 /nfs/dbraw/zinc/65/63/95/553656395.db2.gz HUNPVSDJTGKUBR-IURCNINISA-N 0 0 589.493 5.959 10 0 in-vitro KKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)[C@@H](CCCCCCCCC[S@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000077301586 553661312 /nfs/dbraw/zinc/66/13/12/553661312.db2.gz LJHWVATXTHUFLV-IHSVXIGBSA-N 0 0 620.765 8.323 10 0 in-vitro KKAERN COc1ccc(CO[C@H]2[C@H](Sc3ccc(C)cc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H]2OCc2ccc(OC)cc2)cc1 ZINC000077303248 553662005 /nfs/dbraw/zinc/66/20/05/553662005.db2.gz XDMDBBNGQIOPHS-YTIMIXIJSA-N 0 0 614.760 7.114 10 0 in-vitro KKAERN O=C1CCC(=O)N1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000077319423 553664787 /nfs/dbraw/zinc/66/47/87/553664787.db2.gz BWKVCDULSRPUBR-OXRFRVAUSA-N 0 0 621.730 5.833 10 0 in-vitro KKAERN N=C(O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl ZINC000077313443 553664865 /nfs/dbraw/zinc/66/48/65/553664865.db2.gz LMICALCPRSCSMO-YODGASFJSA-N 0 0 685.044 8.048 10 0 in-vitro KKAERN C[C@]12CC[C@@H]3c4ccc(O[C@H]5CCCCO5)cc4C(OCCCCCCCCCSCCCC(F)(F)C(F)(F)F)=C[C@H]3[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 ZINC000094303188 553695819 /nfs/dbraw/zinc/69/58/19/553695819.db2.gz DSWVHSAWFJOZPD-ADUAVHBYSA-N 0 0 773.002 12.227 10 0 in-vitro KKAERN NC(=O)C1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4Cl)cn32)CC1 ZINC000096290195 553743177 /nfs/dbraw/zinc/74/31/77/553743177.db2.gz OTJYGMGSPAZMCV-UHFFFAOYSA-N 0 0 521.448 5.632 10 0 KKAERN CC[C@@H](C(=O)N1CCN(C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023437040 553777027 /nfs/dbraw/zinc/77/70/27/553777027.db2.gz BYRSCXBEPCYZPP-YWEHKCAJSA-N 0 0 513.028 6.214 10 0 KKAERN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc(CCc2ccc(C(=O)O[C@H]3C[C@@H](C)CC[C@H]3C(C)C)cc2)cc1 ZINC000027439489 553825545 /nfs/dbraw/zinc/82/55/45/553825545.db2.gz IEZCNUHOPMMWJB-BRUZEHHQSA-N 0 0 546.792 8.707 10 0 KKAERN C[C@@H](NC(=O)c1ccccc1Cl)C(=O)O[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000003341591 561681726 /nfs/dbraw/zinc/68/17/26/561681726.db2.gz PEJNRQWHPRYRLA-SPLOXXLWSA-N 0 0 539.337 6.054 10 0 KKAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033356141 553939549 /nfs/dbraw/zinc/93/95/49/553939549.db2.gz BYCDEVXWBJDLJT-PMERELPUSA-N 0 0 671.057 5.499 10 0 KKAERN COc1cc(C(=O)C(=O)N(C)[C@@H](Cc2ccc(Cl)cc2)C(=O)N(Cc2ccccc2)C(CCc2ccncc2)CCc2ccncc2)cc(OC)c1OC ZINC000008214468 561705161 /nfs/dbraw/zinc/70/51/61/561705161.db2.gz MQSMWZHHUGSULF-QNGWXLTQSA-N 0 0 749.308 7.071 10 0 investigational KKAERN CCCn1c(=O)[nH]nc1SCC(=O)N1N=C2C(=Cc3ccc(OC)cc3)CCC[C@H]2[C@H]1c1ccc(OC)cc1 ZINC000008685489 561707466 /nfs/dbraw/zinc/70/74/66/561707466.db2.gz TZCDPJMXJYOUEA-ZUFNSVOPSA-N 0 0 547.681 5.326 10 0 KKAERN COc1cccc(C(=O)N(CC(=O)N2CCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)C(C)C)c1 ZINC000033851290 553974866 /nfs/dbraw/zinc/97/48/66/553974866.db2.gz PHHCDJQWZJBQJV-WJOKGBTCSA-N 0 0 523.633 5.771 10 0 KKAERN COc1ccc([C@@H](CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc32)cc1 ZINC000013661447 561723640 /nfs/dbraw/zinc/72/36/40/561723640.db2.gz PROGRNRRJJYCNX-HSZRJFAPSA-N 0 0 513.590 5.630 10 0 KKAERN O=C(CN(Cc1ccccc1)C(=O)c1cccs1)N1CCCC[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000035743676 554069820 /nfs/dbraw/zinc/06/98/20/554069820.db2.gz XQMMMRWGZKGIFG-QFIPXVFZSA-N 0 0 521.042 5.848 10 0 KKAERN CC[C@@H]1Oc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035886886 554088573 /nfs/dbraw/zinc/08/85/73/554088573.db2.gz RTYDVUSMZLQCDB-DQEYMECFSA-N 0 0 511.043 5.718 10 0 KKAERN Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N3CCc4ccccc4C3)cs2)nnc1-c1ccncc1 ZINC000098017534 554108774 /nfs/dbraw/zinc/10/87/74/554108774.db2.gz WQMQFUZGLDKXAP-UHFFFAOYSA-N 0 0 559.120 6.238 10 0 KKAERN Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(Cl)cc2Cl)o1 ZINC000098017683 554109666 /nfs/dbraw/zinc/10/96/66/554109666.db2.gz YVOQNJHOOIHWGZ-UHFFFAOYSA-N 0 0 603.503 5.019 10 0 KKAERN O=S(=O)(c1cccc(C(F)(F)F)c1)N(CCc1csc2nc(-c3ccc(F)cc3)cn12)Cc1ccco1 ZINC000098020137 554116837 /nfs/dbraw/zinc/11/68/37/554116837.db2.gz MEFMHIIUPGAQSE-UHFFFAOYSA-N 0 0 549.571 6.247 10 0 KKAERN COc1cccc(-c2nnc(SCc3ccc(C(=O)NCc4ccncc4)cc3)n2Cc2ccccc2)c1 ZINC000036008217 554132012 /nfs/dbraw/zinc/13/20/12/554132012.db2.gz WMNVCHJMNSSWPZ-UHFFFAOYSA-N 0 0 521.646 5.619 10 0 KKAERN COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 ZINC000036014981 554135478 /nfs/dbraw/zinc/13/54/78/554135478.db2.gz FENYIZICRKEWGH-AJAKECSLSA-N 0 0 513.204 5.120 10 0 KKAERN O=C1CN(CCc2c[nH]c3ccccc23)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](CCc3ccccc3)N12 ZINC000016042605 561753712 /nfs/dbraw/zinc/75/37/12/561753712.db2.gz SJIJOJPYDSTCOO-URLMMPGGSA-N 0 0 502.618 5.161 10 0 KKAERN C[C@H](c1ccccc1)N(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)C1CCC1 ZINC000036074427 554174248 /nfs/dbraw/zinc/17/42/48/554174248.db2.gz KHGMCKYOJYSLCG-JOCHJYFZSA-N 0 0 532.088 5.226 10 0 KKAERN O=C(Nc1ccc(Nc2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000098208745 554176855 /nfs/dbraw/zinc/17/68/55/554176855.db2.gz GBMIFBVLJSCVJT-UHFFFAOYSA-N 0 0 522.535 7.007 10 0 in-vitro KKAERN O=C(CCn1c2ccccc2nc1Cc1c(Cl)cccc1Cl)N1CCN(c2ccccc2F)CC1 ZINC000037396921 554239740 /nfs/dbraw/zinc/23/97/40/554239740.db2.gz BSOLCICSJZSPSS-UHFFFAOYSA-N 0 0 511.428 5.812 10 0 KKAERN CC(C)NC(=O)CN1c2c(c(C(C)(C)C)nn2-c2cccc(Cl)c2)[C@H](c2cccc(F)c2)SCC1=O ZINC000037427557 554246894 /nfs/dbraw/zinc/24/68/94/554246894.db2.gz YOTUYFQLZXPFPE-DEOSSOPVSA-N 0 0 529.081 5.656 10 0 KKAERN Cc1ccc(C(=O)NCc2ccc(F)cc2)c(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n1 ZINC000037553911 554251366 /nfs/dbraw/zinc/25/13/66/554251366.db2.gz JRFNFGFQTZUKIC-UHFFFAOYSA-N 0 0 510.407 5.241 10 0 KKAERN COCOC[C@](C)(O)c1ccccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000038601569 554275167 /nfs/dbraw/zinc/27/51/67/554275167.db2.gz LLPRPJKYUMHMNX-BQVIKJPNSA-N 0 0 518.053 6.553 10 0 in-vitro KKAERN CCOC(=O)c1cc(C(=O)c2cccc(Br)c2)n2cnc(-c3ccc(OC)c(OC)c3)cc12 ZINC000048544901 554322357 /nfs/dbraw/zinc/32/23/57/554322357.db2.gz JJUQMNLWDANHDM-UHFFFAOYSA-N 0 0 509.356 5.189 10 0 KKAERN CC(=O)O[C@@H](CC1COC(=O)C1=O)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]1(C)O ZINC000049772036 554325999 /nfs/dbraw/zinc/32/59/99/554325999.db2.gz ZXHAGJNJHZQWGU-OZWIMJHESA-N 0 0 632.706 5.262 10 0 KKAERN Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000056898735 554351461 /nfs/dbraw/zinc/35/14/61/554351461.db2.gz AOBORMOPSGHCAX-SFXKCFQESA-N 0 0 574.843 8.356 10 0 in-man KKAERN O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCC(n2c3ccccc3nc2[C@@H]2CCCO2)CC1 ZINC000100890926 554512005 /nfs/dbraw/zinc/51/20/05/554512005.db2.gz BQDOBEAEWBLABA-NDEPHWFRSA-N 0 0 533.632 5.128 10 0 KKAERN C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1C ZINC000101026578 554564157 /nfs/dbraw/zinc/56/41/57/554564157.db2.gz PQNYHZDFTWOVSD-MRXNPFEDSA-N 0 0 536.082 5.881 10 0 KKAERN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(Cl)c(Cl)c1 ZINC000101085955 554580427 /nfs/dbraw/zinc/58/04/27/554580427.db2.gz YCBQZMWLHUKHMB-HXUWFJFHSA-N 0 0 576.303 6.254 10 0 KKAERN CCN(CC)C(=O)c1cnc2snc(C)c2c1N1CCC(C(=O)Nc2ccccc2Br)CC1 ZINC000101684391 554829171 /nfs/dbraw/zinc/82/91/71/554829171.db2.gz JLAOXKTYCVARQM-UHFFFAOYSA-N 0 0 530.492 5.099 10 0 KKAERN COc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccccc3)cc2)c(OC)c1 ZINC000101865219 554844939 /nfs/dbraw/zinc/84/49/39/554844939.db2.gz WMEDRUSMLKAUIZ-UHFFFAOYSA-N 0 0 547.611 6.710 10 0 KKAERN C[C@@H](CCCC(C)(C)O)NC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 ZINC000102266040 554905364 /nfs/dbraw/zinc/90/53/64/554905364.db2.gz VQNKKKZURKHFDJ-UNMCSNQZSA-N 0 0 547.721 5.360 10 0 KKAERN C[C@H](CCCC(C)(C)O)NC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 ZINC000102266037 554905434 /nfs/dbraw/zinc/90/54/34/554905434.db2.gz VQNKKKZURKHFDJ-IFMALSPDSA-N 0 0 547.721 5.360 10 0 KKAERN CCOCCCN(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(=O)C(c1ccccc1)c1ccccc1 ZINC000103021234 555212542 /nfs/dbraw/zinc/21/25/42/555212542.db2.gz OSLVEHREWNSHLF-UHFFFAOYSA-N 0 0 554.756 6.673 10 0 KKAERN COc1ccccc1N1CCN(c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2C(=O)N2CCCC2)CC1 ZINC000103029946 555218486 /nfs/dbraw/zinc/21/84/86/555218486.db2.gz MGUZVNJFAKMNKL-UHFFFAOYSA-N 0 0 574.725 6.028 10 0 KKAERN COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1 ZINC000103182230 555329220 /nfs/dbraw/zinc/32/92/20/555329220.db2.gz GFQBUKKXZLRBEZ-UHFFFAOYSA-N 0 0 619.784 5.746 10 0 KKAERN Cc1nc(-c2ccc(Cl)cc2)nc(N2CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1Cc1ccccc1 ZINC000103188823 555332555 /nfs/dbraw/zinc/33/25/55/555332555.db2.gz AKLXTCZUCQFMGU-UHFFFAOYSA-N 0 0 550.465 6.843 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000103447971 555420489 /nfs/dbraw/zinc/42/04/89/555420489.db2.gz LKNAAIWBFLSJRM-ZRXICNQRSA-N 0 0 588.729 6.221 10 0 KKAERN O=c1/c(=C\c2ccc(Sc3nc4ccccc4s3)o2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000103537579 555436681 /nfs/dbraw/zinc/43/66/81/555436681.db2.gz GLZLNWIWCBBXIM-WWFXOLRUSA-N 0 0 581.769 6.734 10 0 KKAERN Cc1ccc(C(=O)Oc2c(Br)c(Br)c(Br)c(Br)c2Br)cc1 ZINC000103558380 555447196 /nfs/dbraw/zinc/44/71/96/555447196.db2.gz YCMWKXBGEOZJDS-UHFFFAOYSA-N 0 0 606.728 7.027 10 0 KKAERN CCOC(=O)c1c2c(sc1NC(=O)c1cnn3c1nc(-c1ccc4c(c1)OCO4)cc3C(F)(F)F)CCC2 ZINC000103612141 555455621 /nfs/dbraw/zinc/45/56/21/555455621.db2.gz HTLCRKYCOPTJRW-UHFFFAOYSA-N 0 0 544.511 5.123 10 0 KKAERN COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nc5ccc(N)cc5s4)cc3s2)c1 ZINC000103612359 555455707 /nfs/dbraw/zinc/45/57/07/555455707.db2.gz DKSKQWUJTQJNOT-UHFFFAOYSA-N 0 0 597.769 5.967 10 0 KKAERN Ic1cccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)sc3ccccc34)[nH]2)c1 ZINC000103614063 555455983 /nfs/dbraw/zinc/45/59/83/555455983.db2.gz VZLGFUPBCJCAGR-UHFFFAOYSA-N 0 0 528.418 8.383 10 0 KKAERN S=C(NCCCCCNC(=S)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 ZINC000103618822 555456716 /nfs/dbraw/zinc/45/67/16/555456716.db2.gz UALUWDLAZCINMC-UHFFFAOYSA-N 0 0 530.355 5.655 10 0 KKAERN CCc1sc(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(Cl)cc2)nc1-c1ccc(OC(=O)c2ccccc2)cc1 ZINC000103622094 555456985 /nfs/dbraw/zinc/45/69/85/555456985.db2.gz WPRAAUAUABMBDH-SSEXGKCCSA-N 0 0 578.137 8.909 10 0 KKAERN COc1ccc(C2=NN(c3nc(-c4cccc(N5C(=O)c6ccccc6C5=O)c4)cs3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000103624843 555457394 /nfs/dbraw/zinc/45/73/94/555457394.db2.gz MHMVBJCWNBZWMH-WJOKGBTCSA-N 0 0 586.673 6.984 10 0 KKAERN Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(Cl)cc5)CC4)cc3)sc2c1 ZINC000044405987 562656751 /nfs/dbraw/zinc/65/67/51/562656751.db2.gz KSKCCZHAOUJERB-UHFFFAOYSA-N 0 0 526.083 5.965 10 0 KKAERN O=C(CSc1snnc1-c1ccc(Br)cc1Br)Nc1cccnc1Cl ZINC000049695503 562670661 /nfs/dbraw/zinc/67/06/61/562670661.db2.gz PEORKJDYDRSGSQ-UHFFFAOYSA-N 0 0 520.659 5.509 10 0 KKAERN Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)C[NH2+]C(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)[O-] ZINC000066097848 562710872 /nfs/dbraw/zinc/71/08/72/562710872.db2.gz UNFHDRVFEQPUEL-DENIHFKCSA-N 0 0 514.037 6.202 10 0 in-man KKAERN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000073169064 562734766 /nfs/dbraw/zinc/73/47/66/562734766.db2.gz KPTGJUPCWOAZQZ-SSKJCHLGSA-N 0 0 526.758 7.072 10 0 KKAERN COc1cc2c(c3c1CC[C@@H](c1ccccc1)O3)[C@H]1c3c(cc(O)c(C)c3OC)O[C@@](c3ccccc3)(O2)[C@@H]1O ZINC000085661665 562753355 /nfs/dbraw/zinc/75/33/55/562753355.db2.gz VVMNOJJSVJYOFS-FGPQKVDGSA-N 0 0 538.596 5.915 10 0 biogenic KKAERN COc1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC ZINC000100047845 562806391 /nfs/dbraw/zinc/80/63/91/562806391.db2.gz QWPUYVDYBDDRPL-UHFFFAOYSA-N 0 0 572.614 5.910 10 0 KKAERN CCOC(=O)c1nc(C(=O)OCC)c(C(=O)OCC)c(-c2ccc(OC)c(OC)c2OCc2ccccc2)c1C ZINC000103269661 562822836 /nfs/dbraw/zinc/82/28/36/562822836.db2.gz QNBUZKRJPNPDNM-UHFFFAOYSA-N 0 0 551.592 5.183 10 0 KKAERN COc1cc2ncnc(Nc3ccc4c(c3F)CCN4C(=O)Cc3c(C)[nH]c4ccccc43)c2cc1OC ZINC000219438016 562878225 /nfs/dbraw/zinc/87/82/25/562878225.db2.gz PWKQWWYOOHQCAO-UHFFFAOYSA-N 0 0 511.557 5.451 10 0 KKAERN CCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2Cl)c2n1C(=O)[C@H](c1ccc(Cl)cc1Cl)SC=2C(=O)OCC ZINC000103977505 571370795 /nfs/dbraw/zinc/37/07/95/571370795.db2.gz MHWFNYRTYZSBFF-NAVGAYGYSA-N 0 0 614.334 5.489 10 0 KKAERN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000104209841 571376957 /nfs/dbraw/zinc/37/69/57/571376957.db2.gz AURVZSRBRDEAAJ-QHCPKHFHSA-N 0 0 558.270 6.057 10 0 KKAERN COc1ccc([C@@H]2CC(c3c(=O)[nH]c4ccc(Br)cc4c3-c3ccccc3)=NN2C(=O)c2ccco2)cc1 ZINC000105339066 571403359 /nfs/dbraw/zinc/40/33/59/571403359.db2.gz BKTANTROTDCLIN-VWLOTQADSA-N 0 0 568.427 6.551 10 0 KKAERN Cc1cc(C)c(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1 ZINC000106885800 571418378 /nfs/dbraw/zinc/41/83/78/571418378.db2.gz ZEZZONGTVLPZOR-LOYHVIPDSA-N 0 0 576.784 6.277 10 0 KKAERN O[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O ZINC000108476381 571425801 /nfs/dbraw/zinc/42/58/01/571425801.db2.gz VQNWAWRYJQHLAV-VREUDQTFSA-N 0 0 540.656 5.063 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C)(C)Br)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920956 571445962 /nfs/dbraw/zinc/44/59/62/571445962.db2.gz UQWIAMMHLWDTPY-OGIUOUPUSA-N 0 0 535.651 9.113 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921124 571446054 /nfs/dbraw/zinc/44/60/54/571446054.db2.gz INVWXABPNWDEQY-OHYPQOKYSA-N 0 0 506.840 9.970 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920977 571446066 /nfs/dbraw/zinc/44/60/66/571446066.db2.gz KESXKGXHHQLNJU-COZYJOQYSA-N 0 0 525.217 9.907 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921097 571446073 /nfs/dbraw/zinc/44/60/73/571446073.db2.gz UXAMHORJWKNWPU-ZGNLIGJYSA-N 0 0 550.893 10.124 10 0 KKAERN CCc1cccc(OC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118921146 571446134 /nfs/dbraw/zinc/44/61/34/571446134.db2.gz DPYUJRAGIZLQFE-GJTINEATSA-N 0 0 534.825 10.174 10 0 KKAERN Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccc2c3ccccc3c3ccccc3c2c1 ZINC000142678873 571456090 /nfs/dbraw/zinc/45/60/90/571456090.db2.gz SXVSFEPJEUWLCL-UHFFFAOYSA-N 0 0 551.281 9.768 10 0 KKAERN CCCCOc1ccc2c(c1)Oc1cc(O[P@](=O)(OC)O[C@@H]3[C@@H]4OC(C)(C)O[C@@H]4[C@@H](O[C@@H](C)OCC)[C@@H]4OC(C)(C)O[C@H]43)ccc1[C@]21OC(=O)c2ccccc21 ZINC000150349198 571461455 /nfs/dbraw/zinc/46/14/55/571461455.db2.gz UALSOBIBQAPBQI-ALTTXQENSA-N 0 0 796.803 7.774 10 0 in-vitro KKAERN CC(=O)N1c2cc(C(=O)c3ccc(Cl)cc3Cl)ccc2[C@]2(c3ccccc3)N(C(C)=O)c3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3[C@@]12c1ccccc1 ZINC000150354036 571462901 /nfs/dbraw/zinc/46/29/01/571462901.db2.gz QAPJHGWNPGFICT-JCGOJSMZSA-N 0 0 805.545 10.704 10 0 KKAERN CC(=O)N1c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2[C@]2(c3ccccc3)N(C(C)=O)c3cc(C(=O)c4ccc(Cl)cc4Cl)ccc3[C@@]12c1ccccc1 ZINC000150354032 571462924 /nfs/dbraw/zinc/46/29/24/571462924.db2.gz QAPJHGWNPGFICT-GWRSVMHXSA-N 0 0 805.545 10.704 10 0 KKAERN O=S(=O)(Oc1ccc(Br)cc1)c1ccc(-c2ccc(S(=O)(=O)Oc3ccc(Br)cc3)cc2)cc1 ZINC000150357470 571463359 /nfs/dbraw/zinc/46/33/59/571463359.db2.gz XHPNQFZLRDORJK-UHFFFAOYSA-N 0 0 624.328 6.414 10 0 KKAERN COc1cc(-c2nc(-c3ccc(I)cc3)c(-c3ccc(I)cc3)[nH]2)cc2c1OCO2 ZINC000150357460 571463382 /nfs/dbraw/zinc/46/33/82/571463382.db2.gz NFLSWCGDSGBSNG-UHFFFAOYSA-N 0 0 622.200 6.357 10 0 KKAERN CC(=O)O[C@@H]1CC[C@]23CO[C@H](C[C@H]4[C@@H]5CC[C@@H](OC(=O)c6ccccc6)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1 ZINC000215680144 571584659 /nfs/dbraw/zinc/58/46/59/571584659.db2.gz GQYKZODGDKSKFX-LLPKHXNHSA-N 0 0 531.487 5.693 10 0 KKAERN Cc1ccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)cc1 ZINC000253498380 572292625 /nfs/dbraw/zinc/29/26/25/572292625.db2.gz VNPVPBNWCMOXJZ-ZUMAHAFTSA-N 0 0 520.798 9.920 10 0 KKAERN O=C(CSC1=N/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccccc1)Nc1ccccc1OC(F)(F)F ZINC000254899618 572303946 /nfs/dbraw/zinc/30/39/46/572303946.db2.gz ZNOCCZOWLXZILA-ZHZULCJRSA-N 0 0 576.394 6.463 10 0 KKAERN CO[C@@H]1O[C@]23C=C[C@H]4[C@]5(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)OC)[C@@]5(C)CC[C@]14[C@@H]2CC[C@H](O)C3(C)C ZINC000043178818 290706046 /nfs/dbraw/zinc/70/60/46/290706046.db2.gz PCHCXXYKHCXPSQ-FJKUPRPISA-N 0 0 500.764 6.921 10 0 biogenic KKAERN COc1ccc(O[C@@H]2O[C@H](COCc3ccccc3)[C@H](O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 ZINC000100365039 193901982 /nfs/dbraw/zinc/90/19/82/193901982.db2.gz VHXCUPOCGKUOOO-BWNLSPMZSA-N 0 0 556.655 5.547 10 0 KKAERN COc1cc([C@@H](O)[C@@H](COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O ZINC000049888877 291972683 /nfs/dbraw/zinc/97/26/83/291972683.db2.gz IKHAPHPJWABCCU-LDBYMEFISA-N 0 0 698.721 5.837 10 0 KKAERN Cc1ccccc1NC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)NC[C@H]2CCCO2)c1 ZINC000000751449 551541618 /nfs/dbraw/zinc/54/16/18/551541618.db2.gz ZNRYCBYPGYRGOE-HHHXNRCGSA-N 0 0 526.681 6.007 10 0 KKAERN C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)cc1 ZINC000001191697 551621793 /nfs/dbraw/zinc/62/17/93/551621793.db2.gz QYVANCFTCNGKCQ-FGZHOGPDSA-N 0 0 528.630 5.665 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)Cc2ccccc2F)C1(C)C ZINC000001414644 551666407 /nfs/dbraw/zinc/66/64/07/551666407.db2.gz FEGCYTINVDOASD-DICHSLLOSA-N 0 0 540.683 6.479 10 0 KKAERN CC1=CC2(C)[C@@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000002156688 551779709 /nfs/dbraw/zinc/77/97/09/551779709.db2.gz SKKSYTVULWFXOQ-ZYBLNDLUSA-N 0 0 564.252 5.808 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@H](C)Sc2nc3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3s2)c(C)c1 ZINC000003097328 552287704 /nfs/dbraw/zinc/28/77/04/552287704.db2.gz RHDJHIIMECIBQT-FQEVSTJZSA-N 0 0 531.747 7.891 10 0 KKAERN O=C(Nc1c(Br)cc(Br)cc1Br)c1cccc(Br)c1 ZINC000003157976 552297734 /nfs/dbraw/zinc/29/77/34/552297734.db2.gz PFQOKGCESZRVLB-UHFFFAOYSA-N 0 0 512.821 5.989 10 0 KKAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000003768385 552415162 /nfs/dbraw/zinc/41/51/62/552415162.db2.gz VRDMUADEVBHGBA-CBYYHRJHSA-N 0 0 569.466 5.374 10 0 KKAERN C[C@H](NC(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C)c1ccccc1 ZINC000004222162 552450744 /nfs/dbraw/zinc/45/07/44/552450744.db2.gz NQIBYXBBKJOLCW-HPQLHWSESA-N 0 0 553.750 5.140 10 0 biogenic KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c21 ZINC000004758425 552476417 /nfs/dbraw/zinc/47/64/17/552476417.db2.gz WEBRHVPGUHCKGZ-HHHXNRCGSA-N 0 0 602.982 5.498 10 0 KKAERN COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@@H]1CCCO1)C(=O)c1ccccc1F ZINC000011913251 553349126 /nfs/dbraw/zinc/34/91/26/553349126.db2.gz OLGIXHCRRQKWGV-NRFANRHFSA-N 0 0 530.596 5.888 10 0 KKAERN Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3c(F)cccc3Cl)ccc2s1 ZINC000015067313 553527099 /nfs/dbraw/zinc/52/70/99/553527099.db2.gz RTSZTCMDHPPGMD-VGSWGCGISA-N 0 0 513.063 6.166 10 0 KKAERN O=C(c1cc(C(=O)c2ccc(Br)cc2)n2ccc(C(=O)c3ccccc3)cc12)c1ccccc1 ZINC000015227694 553529324 /nfs/dbraw/zinc/52/93/24/553529324.db2.gz JCPGNKYZCWEDAM-UHFFFAOYSA-N 0 0 508.371 6.395 10 0 KKAERN CC(C)CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)CCC1CCCC1 ZINC000016532794 553567580 /nfs/dbraw/zinc/56/75/80/553567580.db2.gz HIZPUXJYODFTPM-UHFFFAOYSA-N 0 0 534.672 6.306 10 0 KKAERN O=P(OCc1ccccc1)(OCc1ccccc1)OC[C@H]1O[C@@H](COP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](O)[C@H]1O ZINC000072130177 553640950 /nfs/dbraw/zinc/64/09/50/553640950.db2.gz WDFLDGLHRHVJCE-HWFRFQLBSA-N 0 0 684.615 6.592 10 0 in-vitro KKAERN Clc1ccc2c(c1)C(N1CCN(C3=Nc4ccccc4Oc4ccc(Cl)cc43)CC1)=Nc1ccccc1O2 ZINC000072131042 553642291 /nfs/dbraw/zinc/64/22/91/553642291.db2.gz WCYJIJQSIRWGPW-UHFFFAOYSA-N 0 0 541.438 7.679 10 0 in-vitro KKAERN C[C@H](CCC(O)(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000072131200 553642625 /nfs/dbraw/zinc/64/26/25/553642625.db2.gz PEBCIRWFQPYPOH-CERMKAIFSA-N 0 0 530.793 7.329 10 0 in-vitro KKAERN Cc1ccc(C(=O)O[C@H]2CO[C@@H]3CO[C@H](Cc4ccccc4)O[C@H]3[C@@H]2OC(=S)Oc2ccc(Cl)cc2Cl)cc1 ZINC000077271622 553656400 /nfs/dbraw/zinc/65/64/00/553656400.db2.gz HUNPVSDJTGKUBR-LXSUACKSSA-N 0 0 589.493 5.959 10 0 in-vitro KKAERN COc1ccc(CO[C@H]2[C@H](Sc3ccc(C)cc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@@H]2OCc2ccc(OC)cc2)cc1 ZINC000077303253 553661941 /nfs/dbraw/zinc/66/19/41/553661941.db2.gz XDMDBBNGQIOPHS-OMWLYGAQSA-N 0 0 614.760 7.114 10 0 in-vitro KKAERN Cc1c(OCC(F)(F)F)ccnc1Cn1c2ccccc2nc1S(=O)(=O)Cc1nccc(OCC(F)(F)F)c1C ZINC000077303538 553661979 /nfs/dbraw/zinc/66/19/79/553661979.db2.gz LXJWSKYRBBWSED-UHFFFAOYSA-N 0 0 588.530 5.348 10 0 in-vitro KKAERN OC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1 ZINC000077313449 553664809 /nfs/dbraw/zinc/66/48/09/553664809.db2.gz MQOUZFJJURBWAX-WZJLIZBTSA-N 0 0 542.672 5.313 10 0 in-vitro KKAERN CCCCCC(=O)Oc1cc(OC(=O)CCCCC)c2c(=O)cc(-c3ccc(OC)c(OC(=O)CCCCC)c3)oc2c1 ZINC000077319872 553665163 /nfs/dbraw/zinc/66/51/63/553665163.db2.gz JNWHCLLLVNHFLG-UHFFFAOYSA-N 0 0 594.701 7.926 10 0 in-vitro KKAERN CC1=C2CC[C@H](C)CC23[C@H]2C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@@H]2C1[C@H]1C(=O)N(Cc2ccc(Cl)cc2)C(=O)[C@@H]13 ZINC000095719263 553709842 /nfs/dbraw/zinc/70/98/42/553709842.db2.gz UWJPLEQJYVJJTL-FAWNCABTSA-N 0 0 577.508 5.662 10 0 KKAERN O[C@@H](COc1cccc2ncccc21)CN1CCN(C2c3ccccc3[C@H]3[C@H](c4ccccc42)C3(F)F)CC1 ZINC000095845659 553713917 /nfs/dbraw/zinc/71/39/17/553713917.db2.gz IHOVFYSQUDPMCN-RIGQTMPJSA-N 0 0 527.615 5.211 10 0 KKAERN COc1ccc([C@H]2Oc3cc(OC)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1 ZINC000096085369 553723834 /nfs/dbraw/zinc/72/38/34/553723834.db2.gz BFPJOJFVZXWMSM-QWWQXMGCSA-N 0 0 570.550 5.092 10 0 biogenic,in-vitro KKAERN CC[C@@H](C(=O)N1CCN(C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023437033 553777048 /nfs/dbraw/zinc/77/70/48/553777048.db2.gz BYRSCXBEPCYZPP-UFHPHHKVSA-N 0 0 513.028 6.214 10 0 KKAERN COc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000025142106 553793150 /nfs/dbraw/zinc/79/31/50/553793150.db2.gz RLEUOFRIQIUWHG-RUZDIDTESA-N 0 0 500.517 6.219 10 0 KKAERN CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC ZINC000003782851 561682340 /nfs/dbraw/zinc/68/23/40/561682340.db2.gz QTBMDDQRDDABNC-UHFFFAOYSA-N 0 0 548.638 8.725 10 0 in-man KKAERN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C ZINC000003920025 561685698 /nfs/dbraw/zinc/68/56/98/561685698.db2.gz GEANBHANAKKWSL-ZQWQDMLBSA-N 0 0 736.910 5.704 10 0 KKAERN O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(Cl)=C(Cl)Cl)cc2)cc1)C(Cl)=C(Cl)Cl ZINC000002155429 561680555 /nfs/dbraw/zinc/68/05/55/561680555.db2.gz HXYPMMAPDRFFTM-UHFFFAOYSA-N 0 0 565.041 6.101 10 0 KKAERN CC(=O)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C23)cc1 ZINC000003994231 561693652 /nfs/dbraw/zinc/69/36/52/561693652.db2.gz VHZPUDNSVGRVMB-RXDLHWJPSA-N 0 0 508.527 6.717 10 0 in-man KKAERN C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C ZINC000004102358 561693941 /nfs/dbraw/zinc/69/39/41/561693941.db2.gz UZHDGDDPOPDJGM-CVOZLMQJSA-N 0 0 514.659 6.138 10 0 in-vitro KKAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c21 ZINC000033357081 553946353 /nfs/dbraw/zinc/94/63/53/553946353.db2.gz FIFRFSDAJJUPJL-SANMLTNESA-N 0 0 588.955 5.107 10 0 KKAERN CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(C)(C)C)cc1 ZINC000097972155 553966039 /nfs/dbraw/zinc/96/60/39/553966039.db2.gz JXAWQIDKGOIRBY-UHFFFAOYSA-N 0 0 538.783 6.663 10 0 KKAERN CC[C@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000033757484 553972410 /nfs/dbraw/zinc/97/24/10/553972410.db2.gz RLZCJXXIUHDIGG-IBGZPJMESA-N 0 0 523.482 5.647 10 0 KKAERN CC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc(OC)cc1OC ZINC000033780173 553973270 /nfs/dbraw/zinc/97/32/70/553973270.db2.gz CYXRWOALQALAGY-GOSISDBHSA-N 0 0 501.576 5.052 10 0 KKAERN COc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC ZINC000013301268 561711624 /nfs/dbraw/zinc/71/16/24/561711624.db2.gz YIOYCAMHZYJOAJ-CWFWTYLSSA-N 0 0 512.606 6.158 10 0 KKAERN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(C)cc1)C(=O)c1cccc(OC)c1 ZINC000035707006 554064664 /nfs/dbraw/zinc/06/46/64/554064664.db2.gz SQXDWMXKWVXKGP-WJOKGBTCSA-N 0 0 507.634 6.173 10 0 KKAERN CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(C)cc1)C(=O)c1cccc(OC)c1 ZINC000035707005 554064686 /nfs/dbraw/zinc/06/46/86/554064686.db2.gz SQXDWMXKWVXKGP-HKBQPEDESA-N 0 0 507.634 6.173 10 0 KKAERN COCCNC(=O)c1ccc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1 ZINC000098010723 554073787 /nfs/dbraw/zinc/07/37/87/554073787.db2.gz KNKCFLSHDCIGLR-UHFFFAOYSA-N 0 0 526.584 5.545 10 0 KKAERN Cc1ccccc1[C@@H]1c2ccsc2CCN1C(=O)CN(Cc1ccco1)C(=O)c1cccc2ccccc21 ZINC000035808745 554077118 /nfs/dbraw/zinc/07/71/18/554077118.db2.gz YCIXCYNGVWNAFA-WJOKGBTCSA-N 0 0 520.654 6.619 10 0 KKAERN Cc1ccc(C)c(Cc2c(C)nc(-c3ccccc3)nc2N2CCN(C(=O)CCc3ccccc3)CC2)c1 ZINC000035887509 554088741 /nfs/dbraw/zinc/08/87/41/554088741.db2.gz TVYOKZNHECORJT-UHFFFAOYSA-N 0 0 504.678 5.941 10 0 KKAERN Cc1cccc(NC(=O)Nc2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)NC[C@@H]3CCCO3)c2)c1C ZINC000098017250 554107112 /nfs/dbraw/zinc/10/71/12/554107112.db2.gz SSHBIXXFZPTBQQ-NDEPHWFRSA-N 0 0 540.708 6.315 10 0 KKAERN Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)Nc2ccc(Cl)c(Cl)c2)o1 ZINC000098017773 554110295 /nfs/dbraw/zinc/11/02/95/554110295.db2.gz AJBWOLVCFARRSG-UHFFFAOYSA-N 0 0 603.503 5.019 10 0 KKAERN CCOCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)S(=O)(=O)c1cccc2cccnc21 ZINC000098017928 554111144 /nfs/dbraw/zinc/11/11/44/554111144.db2.gz PPPLFTGKALMWDX-UHFFFAOYSA-N 0 0 602.801 5.863 10 0 KKAERN Cc1cccc(Oc2cnn(-c3ccccc3Cl)c(=O)c2Nc2cccc(C(=O)N3CCOCC3)c2)c1 ZINC000036084808 554175736 /nfs/dbraw/zinc/17/57/36/554175736.db2.gz HUFMHKNSXIPSFR-UHFFFAOYSA-N 0 0 516.985 5.203 10 0 KKAERN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000098052570 554176049 /nfs/dbraw/zinc/17/60/49/554176049.db2.gz OWGIWGPEYRGLKI-CJBBQPGESA-N 0 0 660.966 6.124 10 0 in-vitro KKAERN C[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000100053284 554195336 /nfs/dbraw/zinc/19/53/36/554195336.db2.gz RLJCRSFLYYQNAK-CIPFRLLISA-N 0 0 580.589 5.265 10 0 KKAERN COc1ccc(CCn2c(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs/c2=N\c2cccc3ccccc32)cc1OC ZINC000100053399 554195360 /nfs/dbraw/zinc/19/53/60/554195360.db2.gz ZJSHPDMJMUHBMR-KNWKATPGSA-N 0 0 613.805 7.037 10 0 KKAERN COc1cccc(/C=C/C(=O)Nc2cccc(Br)c2)c1OCc1ccc(Br)cc1 ZINC000048545159 554322273 /nfs/dbraw/zinc/32/22/73/554322273.db2.gz KADSEKIHPLMZBD-JLHYYAGUSA-N 0 0 517.217 6.451 10 0 KKAERN COc1cccc(/C=C/C(=O)Nc2ccc(Cl)cc2Cl)c1OCc1ccc(Br)cc1 ZINC000048545351 554322384 /nfs/dbraw/zinc/32/23/84/554322384.db2.gz QJTBEZZQSSUZLW-KPKJPENVSA-N 0 0 507.211 6.995 10 0 KKAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)([C@@H](NCc1ccccc1)c1ccccc1)[C@@H](NCc1ccccc1)c1ccccc1 ZINC000059530761 554406664 /nfs/dbraw/zinc/40/66/64/554406664.db2.gz RAPFOZGIGRNWEG-ZKMWXLEHSA-N 0 0 594.780 9.719 10 0 KKAERN CCOc1ccc(C2=C(/C=c3/sc4nc5ccccc5n4c3=O)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000100568730 554420966 /nfs/dbraw/zinc/42/09/66/554420966.db2.gz VEROTGKOSQWFPH-BCPPJIARSA-N 0 0 546.623 6.582 10 0 KKAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101023259 554562465 /nfs/dbraw/zinc/56/24/65/554562465.db2.gz XDTXSJLOUCGSOB-UHFFFAOYSA-N 0 0 595.025 5.046 10 0 KKAERN c1snnc1-c1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@H]2CCCO2)cc1 ZINC000101181380 554667089 /nfs/dbraw/zinc/66/70/89/554667089.db2.gz RUYCYRMLXDJNPH-XMMPIXPASA-N 0 0 562.724 7.150 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)Cc2ccccc2F)C1(C)C ZINC000101386518 554752387 /nfs/dbraw/zinc/75/23/87/554752387.db2.gz FEGCYTINVDOASD-XYFQYJLHSA-N 0 0 540.683 6.479 10 0 KKAERN CC(C)Cc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000102204331 554896010 /nfs/dbraw/zinc/89/60/10/554896010.db2.gz NNCAIFCJVSHNDA-UHFFFAOYSA-N 0 0 559.592 6.618 10 0 KKAERN CC(C)Cc1nc2onc(-c3cccc(C(F)(F)F)c3)c2c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1 ZINC000102204305 554896046 /nfs/dbraw/zinc/89/60/46/554896046.db2.gz HUWOCDFQGHGAES-UHFFFAOYSA-N 0 0 558.992 6.510 10 0 KKAERN COc1ccc(-c2ccc(C(=O)N3CCC(n4c5ccc(C(F)(F)F)cc5nc4[C@H]4CCCO4)CC3)o2)cc1 ZINC000102709847 555016128 /nfs/dbraw/zinc/01/61/28/555016128.db2.gz FIQFBHKJPRZWCG-RUZDIDTESA-N 0 0 539.554 6.653 10 0 KKAERN O=C(c1ccc(N[C@@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000102759313 555051250 /nfs/dbraw/zinc/05/12/50/555051250.db2.gz AOHVRFRWSVSXNJ-YTTGMZPUSA-N 0 0 601.663 5.302 10 0 KKAERN Cc1cc2nc(-c3cccs3)cc(-c3nnc(SCc4ccc(F)cc4C(F)(F)F)n3C(C)C)c2cc1C ZINC000102786435 555067790 /nfs/dbraw/zinc/06/77/90/555067790.db2.gz VAVPOPXAMUPCGO-UHFFFAOYSA-N 0 0 556.654 8.870 10 0 KKAERN O=C(CN(Cc1ccccc1)C(=O)c1csc(Nc2cc(Cl)ccc2Cl)n1)NCc1cccc(C(F)(F)F)c1 ZINC000102958023 555174499 /nfs/dbraw/zinc/17/44/99/555174499.db2.gz LNSSAIYKLNYXTJ-UHFFFAOYSA-N 0 0 593.458 7.171 10 0 KKAERN CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1cccc(Oc2ccccc2)c1)C(=O)c1cccc2ccccc21 ZINC000103077124 555256027 /nfs/dbraw/zinc/25/60/27/555256027.db2.gz SJJSGDGIZYGZPO-UUWRZZSWSA-N 0 0 543.667 6.916 10 0 KKAERN CC(C)N(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(Oc2ccccc2)c1)C(=O)c1ccc2ccccc2c1 ZINC000103077116 555256082 /nfs/dbraw/zinc/25/60/82/555256082.db2.gz HJBYYZHNLGSPAO-UMSFTDKQSA-N 0 0 543.667 6.916 10 0 KKAERN Cc1ccc(C(=O)N2[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)COC23CCN(C(=O)c2ccccc2C)CC3)cc1 ZINC000103146034 555313625 /nfs/dbraw/zinc/31/36/25/555313625.db2.gz KQLICQWKKZDEQM-MHZLTWQESA-N 0 0 579.619 5.112 10 0 KKAERN COc1ccc(NC(=O)C2=C(C)N=C3SCCCN3[C@H]2c2cccc(NC(=O)c3cccc(Br)c3)c2)cc1 ZINC000103175880 555327226 /nfs/dbraw/zinc/32/72/26/555327226.db2.gz PDDWNFRZMXSIGA-SANMLTNESA-N 0 0 591.531 6.472 10 0 KKAERN CCOCCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000103203698 555338566 /nfs/dbraw/zinc/33/85/66/555338566.db2.gz BUTXTAKPVLCELY-PMERELPUSA-N 0 0 548.730 5.493 10 0 KKAERN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)s1)c1ccccc1Br ZINC000103238237 555342881 /nfs/dbraw/zinc/34/28/81/555342881.db2.gz FGCJRIZEHOZQBG-FQEVSTJZSA-N 0 0 525.403 5.087 10 0 KKAERN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2cccc(Br)c2)s1)c1ccc(C(F)(F)F)cc1 ZINC000103432818 555415252 /nfs/dbraw/zinc/41/52/52/555415252.db2.gz UXZHLVAPUOKTER-HXUWFJFHSA-N 0 0 575.410 5.966 10 0 KKAERN C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)cc1 ZINC000103587927 555452152 /nfs/dbraw/zinc/45/21/52/555452152.db2.gz QUWAECDNBHMOFR-AWEZNQCLSA-N 0 0 524.470 6.471 10 0 KKAERN 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O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O ZINC000044306243 562653691 /nfs/dbraw/zinc/65/36/91/562653691.db2.gz NWJOIWGNEIDTTG-NSJVFKKDSA-N 0 0 582.693 8.026 10 0 in-vivo KKAERN O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCCCOc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000064539841 562707630 /nfs/dbraw/zinc/70/76/30/562707630.db2.gz BPRDWVDADLUJEL-UHFFFAOYSA-N 0 0 565.457 8.129 10 0 KKAERN COc1ccc(NC(=O)Nc2ccccc2OCCCOc2ccccc2NC(=O)Nc2ccc(OC)cc2)cc1 ZINC000064559912 562708442 /nfs/dbraw/zinc/70/84/42/562708442.db2.gz SHNNEAWOZGJCME-UHFFFAOYSA-N 0 0 556.619 6.840 10 0 KKAERN CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3csc([C@@H](NC(=O)OC(C)(C)C)C(C)C)n3)C(C)C)n2)C(C)C)n1 ZINC000169343778 562861233 /nfs/dbraw/zinc/86/12/33/562861233.db2.gz CHRNOULDYAIFGT-VABKMULXSA-N 0 0 692.930 6.709 10 0 KKAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000252426669 562881721 /nfs/dbraw/zinc/88/17/21/562881721.db2.gz JWJOTENAMICLJG-FFLBGGMYSA-N 0 0 528.537 6.576 10 0 KKAERN COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3 ZINC000030726960 565107549 /nfs/dbraw/zinc/10/75/49/565107549.db2.gz YWNUNVSMOKMJMG-LJAQVGFWSA-N 0 0 636.745 6.987 10 0 biogenic,in-vitro KKAERN c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1 ZINC000113186381 571438470 /nfs/dbraw/zinc/43/84/70/571438470.db2.gz YMMIMGRBLQBRNC-UHFFFAOYSA-N 0 0 547.661 9.216 10 0 KKAERN CCCCOc1ccc(C(=O)S[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc1 ZINC000118920598 571445875 /nfs/dbraw/zinc/44/58/75/571445875.db2.gz WEVIQMFAKYEXBJ-IJJDISMQSA-N 0 0 578.947 11.149 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921021 571446053 /nfs/dbraw/zinc/44/60/53/571446053.db2.gz JKUPOCUMJTXCDM-LLHZKFLPSA-N 0 0 512.888 10.237 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccc(Cl)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920981 571446069 /nfs/dbraw/zinc/44/60/69/571446069.db2.gz QRDQXSNWNATDQX-LSGSBYTISA-N 0 0 525.217 9.907 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921165 571446135 /nfs/dbraw/zinc/44/61/35/571446135.db2.gz RMTOZRKEZPPZRR-OHYPQOKYSA-N 0 0 506.771 9.612 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921168 571446143 /nfs/dbraw/zinc/44/61/43/571446143.db2.gz CAAVBJGQPSPUFA-AGUOASCASA-N 0 0 520.798 9.750 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921174 571446161 /nfs/dbraw/zinc/44/61/61/571446161.db2.gz ZOGSCRQVZDMYME-WASXNZKASA-N 0 0 526.915 10.627 10 0 KKAERN CCCCCCOc1ccc(OCCOc2ccccc2/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 ZINC000150342576 571458706 /nfs/dbraw/zinc/45/87/06/571458706.db2.gz LYWPYBMSLHZMAB-NQFXGXDKSA-N 0 0 670.828 6.224 10 0 KKAERN Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c3ncn(C)c4=S)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000150347215 571460740 /nfs/dbraw/zinc/46/07/40/571460740.db2.gz DANWQZWOTBYLKC-BIFMMMRSSA-N 0 0 652.729 5.630 10 0 KKAERN CC(C)(C)c1cc(CCC(=O)OCCOC(=O)CCc2cc(-n3nc4ccccc4n3)c(O)c(C(C)(C)C)c2)cc(-n2nc3ccccc3n2)c1O ZINC000150348764 571461209 /nfs/dbraw/zinc/46/12/09/571461209.db2.gz WITVVAMVOACPCX-UHFFFAOYSA-N 0 0 704.828 6.812 10 0 KKAERN CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150416449 571485854 /nfs/dbraw/zinc/48/58/54/571485854.db2.gz NBIUECYXUOCOSU-JSOSNVBQSA-N 0 0 675.779 5.338 10 0 KKAERN CC(C)(c1cc(Cl)c(OC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1)c1cc(Cl)c(OC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000150642427 571524767 /nfs/dbraw/zinc/52/47/67/571524767.db2.gz AGPDXYDHOAKJGC-UHFFFAOYSA-N 0 0 712.067 11.678 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)[C@H](O)c1cccc2c1OCO2 ZINC000209952595 571575220 /nfs/dbraw/zinc/57/52/20/571575220.db2.gz OLVSZADYJVTJMU-HEZCMICCSA-N 0 0 508.636 7.554 10 0 KKAERN CC(=O)O[C@H]1CC[C@]23CO[C@H](C[C@H]4[C@@H]5CC[C@@H](OC(=O)c6ccccc6)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1 ZINC000215680195 571584652 /nfs/dbraw/zinc/58/46/52/571584652.db2.gz GQYKZODGDKSKFX-LYQSWLPUSA-N 0 0 531.487 5.693 10 0 KKAERN COc1cc2c(c(/C=C/c3cc(O)cc(O)c3)c1)[C@H](c1cc(O)cc(O)c1)[C@@H](c1ccc(OC)c(O)c1)O2 ZINC000299817522 572139210 /nfs/dbraw/zinc/13/92/10/572139210.db2.gz GWNCSUPBMBWFFK-NRNDYIJXSA-N 0 0 514.530 5.668 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OP(=O)([C@H](NCc1ccccc1)c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1 ZINC000407987033 572156244 /nfs/dbraw/zinc/15/62/44/572156244.db2.gz RAPFOZGIGRNWEG-YIDWBZIWSA-N 0 0 594.780 9.719 10 0 KKAERN COc1ccccc1N1CCN(C(=O)Nc2cccc3c(NC(=O)N4CCN(c5ccccc5OC)CC4)cccc23)CC1 ZINC000242649301 572199080 /nfs/dbraw/zinc/19/90/80/572199080.db2.gz SAGHMXYYMBFEEC-UHFFFAOYSA-N 0 0 594.716 5.565 10 0 KKAERN C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)nc5c4)nc3c2)CC1 ZINC000253387911 572282869 /nfs/dbraw/zinc/28/28/69/572282869.db2.gz LXRWWFIBSFWADZ-UHFFFAOYSA-N 0 0 536.724 6.826 10 0 KKAERN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[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]32)C1 ZINC000257362235 572322294 /nfs/dbraw/zinc/32/22/94/572322294.db2.gz VMOZFSWFUBLCNN-SMPUYFCKSA-N 0 0 512.775 7.845 10 0 KKAERN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[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]32)C1 ZINC000257362234 572322288 /nfs/dbraw/zinc/32/22/88/572322288.db2.gz VMOZFSWFUBLCNN-AKCSWJMCSA-N 0 0 512.775 7.845 10 0 KKAERN CCCCCCCCCCCCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CC ZINC000085576558 717136819 /nfs/dbraw/zinc/13/68/19/717136819.db2.gz IMFQQPWSHMFNRT-SANMLTNESA-O 0 0 538.727 6.646 10 0 KKAERN CC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C=C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O ZINC000299817890 291537035 /nfs/dbraw/zinc/53/70/35/291537035.db2.gz YDONEKYGVGENMF-XEDHJYNPSA-N 0 0 512.731 6.187 10 0 KKAERN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CC1 ZINC000000699681 551528910 /nfs/dbraw/zinc/52/89/10/551528910.db2.gz LLACIVJPEQDTOT-UHFFFAOYSA-N 0 0 520.457 6.728 10 0 KKAERN COc1ccc2oc(=O)c(-c3csc(Cc4nc(-c5cc6cc(OC)ccc6oc5=O)cs4)n3)cc2c1 ZINC000002028206 551736648 /nfs/dbraw/zinc/73/66/48/551736648.db2.gz VUQNZXFFXLBEAR-UHFFFAOYSA-N 0 0 530.583 5.754 10 0 KKAERN O=C(Cc1ccccc1)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)Cc4ccccc4)cc3)c2)cc1 ZINC000003014075 552260652 /nfs/dbraw/zinc/26/06/52/552260652.db2.gz ZUQMHADEHAPPMB-UHFFFAOYSA-N 0 0 528.608 7.634 10 0 KKAERN CCOC(=O)c1cc(NCCO[C@H]2c3ccsc3SCc3ccccc32)c2c(Cl)cc(Cl)cc2n1 ZINC000008385774 552991337 /nfs/dbraw/zinc/99/13/37/552991337.db2.gz VGIBSRIDLRSNLW-XMMPIXPASA-N 0 0 545.513 7.604 10 0 KKAERN COCCn1c2ncc(N[C@H](C)CCC=C(C)C)cc2c(NC(=O)CCc2ccccc2)c1C(=O)OC ZINC000014531635 553517548 /nfs/dbraw/zinc/51/75/48/553517548.db2.gz ZEDTUISBYBULJA-OAQYLSRUSA-N 0 0 506.647 5.587 10 0 KKAERN COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3cc(OC)ccc3F)cnc2n1CC(C)C ZINC000014532090 553517617 /nfs/dbraw/zinc/51/76/17/553517617.db2.gz NOZVKJQFBKNGSU-UHFFFAOYSA-N 0 0 518.589 5.420 10 0 KKAERN COC(=O)c1c(NC(=O)C2CCC2)c2cc(NCc3ccc(F)cc3F)cnc2n1CCc1ccccn1 ZINC000014745644 553520022 /nfs/dbraw/zinc/52/00/22/553520022.db2.gz IEVLDXMGRMAFSB-UHFFFAOYSA-N 0 0 519.552 5.090 10 0 KKAERN Cc1cc2c(cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2Cc2ccc(F)cc2F)o1 ZINC000016567072 553567717 /nfs/dbraw/zinc/56/77/17/553567717.db2.gz YXLCAOCIRLZXDI-UHFFFAOYSA-N 0 0 503.471 5.850 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)Cc2cccnc2)C1(C)C ZINC000016949560 553584650 /nfs/dbraw/zinc/58/46/50/553584650.db2.gz RCTPRVZLUWUHPW-WKEHSZOSSA-N 0 0 538.736 6.115 10 0 KKAERN O=C(c1ccccc1)[C@@H]1C[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@H]12 ZINC000018193209 553608286 /nfs/dbraw/zinc/60/82/86/553608286.db2.gz MVQVFGLZNOIBDH-WDZQTAOZSA-N 0 0 506.605 7.118 10 0 KKAERN CC1(C)O[C@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1 ZINC000072130360 553641568 /nfs/dbraw/zinc/64/15/68/553641568.db2.gz PWXLICKIKLHOKC-AALIFHQRSA-N 0 0 552.667 5.818 10 0 in-vitro KKAERN ClC1=C(Cl)[C@@]2(Cl)[C@@H](c3c(Br)c(Br)cc(Br)c3Br)C[C@]1(Cl)C2(Cl)Cl ZINC000072399642 553651502 /nfs/dbraw/zinc/65/15/02/553651502.db2.gz MJKPXVLBKDXXCK-AECBJIGTSA-N 0 0 692.509 9.056 10 0 in-vitro KKAERN Cc1ccc(C(=O)O[C@H]2CO[C@H]3CO[C@H](Cc4ccccc4)O[C@H]3[C@@H]2OC(=S)Oc2ccc(Cl)cc2Cl)cc1 ZINC000077271633 553656339 /nfs/dbraw/zinc/65/63/39/553656339.db2.gz HUNPVSDJTGKUBR-AFTJIJFZSA-N 0 0 589.493 5.959 10 0 in-vitro KKAERN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 ZINC000077271909 553656659 /nfs/dbraw/zinc/65/66/59/553656659.db2.gz CWUJEAGCIAAOMQ-RTDPTVCESA-N 0 0 518.738 7.579 10 0 in-vitro KKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4C=C(CCCCCCCCCSCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000077286781 553658716 /nfs/dbraw/zinc/65/87/16/553658716.db2.gz WLTPQVGIMZCYJQ-QBHLCAJUSA-N 0 0 588.767 9.892 10 0 in-vitro KKAERN Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cncc(CN3CCC(=C4c5ccc(Cl)cc5CCc5cccnc54)CC3)c2)CC1 ZINC000077287154 553658790 /nfs/dbraw/zinc/65/87/90/553658790.db2.gz QMAUPLJMOVSLAU-UHFFFAOYSA-N 0 0 724.780 9.571 10 0 in-vitro KKAERN COc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2[S@](=O)c2ccc(C)cc2)cc1 ZINC000077303265 553662033 /nfs/dbraw/zinc/66/20/33/553662033.db2.gz NXMQERRYNBQWBA-ISTMRFQSSA-N 0 0 630.759 6.130 10 0 in-vitro KKAERN C[C@]12CC[C@@H]3c4ccc(O[C@H]5CCCCO5)cc4C(OCCCCCCCCCSCCCC(F)(F)C(F)(F)F)=C[C@H]3[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 ZINC000094303187 553695865 /nfs/dbraw/zinc/69/58/65/553695865.db2.gz DSWVHSAWFJOZPD-WRKZYERBSA-N 0 0 773.002 12.227 10 0 in-vitro KKAERN C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c2ncnc3N)C1 ZINC000095572874 553705049 /nfs/dbraw/zinc/70/50/49/553705049.db2.gz CGJVMKJGKFEHTL-HSZRJFAPSA-N 0 0 523.641 5.109 10 0 in-vitro KKAERN CCCS(=O)(=O)Nc1ccc(F)c([C@@H](OC)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F ZINC000095912918 553715021 /nfs/dbraw/zinc/71/50/21/553715021.db2.gz GZGCYMMQSFDCQB-VWLOTQADSA-N 0 0 504.986 6.654 10 0 KKAERN COc1ccc(CC(=O)N2CCN(C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023435478 553776799 /nfs/dbraw/zinc/77/67/99/553776799.db2.gz YMUJUZCXOKGNAO-HHHXNRCGSA-N 0 0 515.000 5.272 10 0 KKAERN Cc1ccc(Cl)c(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)c1 ZINC000023443397 553779464 /nfs/dbraw/zinc/77/94/64/553779464.db2.gz NGSPWDLAJXJIGB-VSGJHWFKSA-N 0 0 508.087 6.562 10 0 KKAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000029749604 553852315 /nfs/dbraw/zinc/85/23/15/553852315.db2.gz QXTXMYBWHFLVJJ-UHFFFAOYSA-N 0 0 579.822 5.223 10 0 KKAERN Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)cccn2c1Br ZINC000003929459 561687074 /nfs/dbraw/zinc/68/70/74/561687074.db2.gz NDOBHDUXUJNXHX-NTEUORMPSA-N 0 0 673.395 5.785 10 0 in-vitro KKAERN CCCCN(CCCC)C(=O)C[N@@H+]1C[C@H](c2cc3c(c(OC)c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CC(C)(C)CCC ZINC000004394021 561694902 /nfs/dbraw/zinc/69/49/02/561694902.db2.gz OAEWNSKRLBVVBV-QSEAXJEQSA-N 0 0 532.722 5.538 10 0 KKAERN O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCCCn1c2ccc(Br)cc2c2cc(Br)ccc21 ZINC000097971320 553962331 /nfs/dbraw/zinc/96/23/31/553962331.db2.gz ZSHADQUPDGFZKH-UHFFFAOYSA-N 0 0 687.476 9.320 10 0 KKAERN Cc1cccc(NC(=O)Nc2cccc([C@H]3C(C(=O)Nc4ccccc4)=C(C)N=C4SCCCN43)c2)c1C ZINC000033540266 553962394 /nfs/dbraw/zinc/96/23/94/553962394.db2.gz BKQPJZMXCIRYIE-MHZLTWQESA-N 0 0 525.678 6.710 10 0 KKAERN COc1cc(CNC(=S)NC[C@H](COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O ZINC000013523862 561717171 /nfs/dbraw/zinc/71/71/71/561717171.db2.gz TVYDDDOENZEUAG-OAQYLSRUSA-N 0 0 500.705 5.111 10 0 KKAERN COc1cccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)c2csc(COc3ccc(C(C)C)cc3)n2)c1 ZINC000034905631 554025927 /nfs/dbraw/zinc/02/59/27/554025927.db2.gz VXCZBUHFOAUKOO-DNQXCXABSA-N 0 0 507.656 5.325 10 0 KKAERN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(F)cc1)C(=O)CSc1ccccc1 ZINC000035708114 554065492 /nfs/dbraw/zinc/06/54/92/554065492.db2.gz PKBJJZKNGKEHIO-SSEXGKCCSA-N 0 0 513.638 6.082 10 0 KKAERN CCCCN1C(=O)N[C@H](c2cccc(NC(=O)NCc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1 ZINC000035712117 554066794 /nfs/dbraw/zinc/06/67/94/554066794.db2.gz OCEAJOWTDFKPCJ-HHHXNRCGSA-N 0 0 526.637 5.849 10 0 KKAERN CCN(CC)C(=O)c1cc(NC(=O)Nc2ccc(C)cc2C)ccc1N1CCN(c2ccccc2OC)CC1 ZINC000035722960 554067135 /nfs/dbraw/zinc/06/71/35/554067135.db2.gz VLSSSMVMUQBXBZ-UHFFFAOYSA-N 0 0 529.685 5.765 10 0 KKAERN CCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769501 554072605 /nfs/dbraw/zinc/07/26/05/554072605.db2.gz KCOSMOSDHMVHKH-UHFFFAOYSA-N 0 0 521.086 5.256 10 0 KKAERN C[C@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000035844221 554082412 /nfs/dbraw/zinc/08/24/12/554082412.db2.gz XRJDNKCIURZSGM-OUOROKNTSA-N 0 0 519.686 5.780 10 0 KKAERN CCCCc1nc(Cl)c(C(=O)O[C@@H](C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000014279123 561739019 /nfs/dbraw/zinc/73/90/19/561739019.db2.gz IDAWWPOAHPVPMY-QGZVFWFLSA-N 0 0 553.019 5.450 10 0 KKAERN CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Br)c1 ZINC000100030131 554184603 /nfs/dbraw/zinc/18/46/03/554184603.db2.gz YFYXJTXZKPJSCL-VRUMLPLGSA-N 0 0 572.912 6.301 10 0 KKAERN CCOC(=O)C1CCN(C(=O)c2cc3scc(Br)c3n2Cc2cccc(Cl)c2)CC1 ZINC000037544321 554251170 /nfs/dbraw/zinc/25/11/70/554251170.db2.gz JZYZSOKFYHSQJR-UHFFFAOYSA-N 0 0 509.853 5.582 10 0 KKAERN COC(=O)CCS[C@H](SCCC(=O)N(C)C)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000038433057 554274651 /nfs/dbraw/zinc/27/46/51/554274651.db2.gz LKJDBNVYDOBYMF-AHXGSBRSSA-N 0 0 529.127 6.565 10 0 in-vitro KKAERN COc1cccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OCc1ccc(Br)cc1 ZINC000048545139 554322332 /nfs/dbraw/zinc/32/23/32/554322332.db2.gz CTUDVVYZLARTHL-XMMPIXPASA-N 0 0 507.428 6.164 10 0 KKAERN NS(=O)(=O)c1ccccc1NC(=O)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1 ZINC000049002100 554322940 /nfs/dbraw/zinc/32/29/40/554322940.db2.gz JKGXMGIQRCJCDJ-UHFFFAOYSA-N 0 0 503.527 5.396 10 0 KKAERN COc1cc([C@H](O)[C@@H](COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O ZINC000049888876 554326658 /nfs/dbraw/zinc/32/66/58/554326658.db2.gz IKHAPHPJWABCCU-PQUVRFHRSA-N 0 0 698.721 5.837 10 0 biogenic KKAERN CC(=O)N1CCN(C[C@H](O)CP(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1 ZINC000059530757 554406711 /nfs/dbraw/zinc/40/67/11/554406711.db2.gz WOJXCOPRZJDAKW-MHFHECCJSA-N 0 0 542.742 5.659 10 0 KKAERN O=C(c1ccc(Br)cc1)N1CCN(c2nc(Cc3ccccc3)nc3c2cnn3-c2ccccc2)CC1 ZINC000101065810 554573058 /nfs/dbraw/zinc/57/30/58/554573058.db2.gz HSZJBCXEDYXXTH-UHFFFAOYSA-N 0 0 553.464 5.131 10 0 KKAERN c1snnc1-c1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@@H]2CCCO2)cc1 ZINC000101181379 554667067 /nfs/dbraw/zinc/66/70/67/554667067.db2.gz RUYCYRMLXDJNPH-DEOSSOPVSA-N 0 0 562.724 7.150 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)Cc2ccccc2F)C1(C)C ZINC000101386516 554752341 /nfs/dbraw/zinc/75/23/41/554752341.db2.gz FEGCYTINVDOASD-IEWVHIKDSA-N 0 0 540.683 6.479 10 0 KKAERN CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000101436376 554772128 /nfs/dbraw/zinc/77/21/28/554772128.db2.gz OZGJSGHVOOTSQB-VFNWGFHPSA-N 0 0 559.511 5.453 10 0 KKAERN COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3Cl)cnc2n1CC(C)C ZINC000102131648 554885745 /nfs/dbraw/zinc/88/57/45/554885745.db2.gz VSFUZFWEUQYTDY-UHFFFAOYSA-N 0 0 565.070 5.943 10 0 KKAERN C[C@H](c1cc(-c2ccccc2)n[nH]1)N(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 ZINC000102489330 554938852 /nfs/dbraw/zinc/93/88/52/554938852.db2.gz NHGSIAGXFISZJE-OAQYLSRUSA-N 0 0 582.104 5.962 10 0 KKAERN Fc1cc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@@H]2CCCO2)cc(F)c1F ZINC000102606042 554978722 /nfs/dbraw/zinc/97/87/22/554978722.db2.gz ORVLLAYTEOYXAD-FQEVSTJZSA-N 0 0 532.591 7.049 10 0 KKAERN COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc1I ZINC000102632798 554989818 /nfs/dbraw/zinc/98/98/18/554989818.db2.gz GQVUTJISNSFZAQ-GVMLUORFSA-N 0 0 610.904 5.585 10 0 KKAERN CN(Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1 ZINC000102655790 554998702 /nfs/dbraw/zinc/99/87/02/554998702.db2.gz SGOMIZJSTNMDOF-UHFFFAOYSA-N 0 0 533.632 5.600 10 0 KKAERN Cc1cc2nc(-c3cccs3)cc(-c3nnc(SCc4ccc(C(F)(F)F)cc4F)n3C(C)C)c2cc1C ZINC000102786997 555067799 /nfs/dbraw/zinc/06/77/99/555067799.db2.gz QMLPYOQZIZKYRE-UHFFFAOYSA-N 0 0 556.654 8.870 10 0 KKAERN O=C(c1ccc(N[C@@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1)N1CCN(c2ccccc2Cl)CC1 ZINC000102961486 555177148 /nfs/dbraw/zinc/17/71/48/555177148.db2.gz BKELUAFLBLCNDY-HKBQPEDESA-N 0 0 581.072 5.798 10 0 KKAERN CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)n(-c2ccccc2Cl)n1 ZINC000103135361 555304961 /nfs/dbraw/zinc/30/49/61/555304961.db2.gz XUVOIRVPLHQYNP-UHFFFAOYSA-N 0 0 584.935 7.803 10 0 KKAERN O=C(CN(C[C@@H]1CCCO1)C(=O)c1cccc(Cl)c1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O ZINC000103157724 555320100 /nfs/dbraw/zinc/32/01/00/555320100.db2.gz DNUMBSVGNWMPCW-SANMLTNESA-N 0 0 563.025 5.436 10 0 KKAERN O=C(Nc1ccc([C@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)Nc2ccc(F)cc2)cc1)c1ccccc1F ZINC000103166983 555323363 /nfs/dbraw/zinc/32/33/63/555323363.db2.gz ZSCUFSCFJILFDM-RRPNLBNLSA-N 0 0 527.527 5.918 10 0 KKAERN O=C(c1ccc(Cl)c(Cl)c1)N1CCCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c32)CC1 ZINC000103202511 555337865 /nfs/dbraw/zinc/33/78/65/555337865.db2.gz HFDGVCVLEYYQHA-UHFFFAOYSA-N 0 0 558.469 6.535 10 0 KKAERN O=C(Nc1ccc(F)cc1F)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000103238216 555342922 /nfs/dbraw/zinc/34/29/22/555342922.db2.gz VACHVFXDHUHDHE-HXUWFJFHSA-N 0 0 558.408 5.617 10 0 KKAERN CCCc1nc2onc(-c3cccc(C(F)(F)F)c3)c2c(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1 ZINC000103255466 555345370 /nfs/dbraw/zinc/34/53/70/555345370.db2.gz PRCIQAGCFJBYQF-UHFFFAOYSA-N 0 0 551.613 6.516 10 0 KKAERN COc1ccccc1-c1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)n2nc(-c3ccc(Cl)cc3)cc2n1 ZINC000103349648 555362738 /nfs/dbraw/zinc/36/27/38/555362738.db2.gz ZGNFSPJXQZOXJB-UHFFFAOYSA-N 0 0 558.469 6.341 10 0 KKAERN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc(-c2ccccc2)cc1 ZINC000103432791 555415160 /nfs/dbraw/zinc/41/51/60/555415160.db2.gz QWJDNBGXFULBLX-VWLOTQADSA-N 0 0 548.624 5.581 10 0 KKAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCCOc4ccc(Cl)c(C)c4)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000103533002 555433343 /nfs/dbraw/zinc/43/33/43/555433343.db2.gz YKPQAIWCUYNULC-XGLKJEJJSA-N 0 0 619.139 5.227 10 0 KKAERN CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(N(O)S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 ZINC000103572785 555450755 /nfs/dbraw/zinc/45/07/55/555450755.db2.gz YEVFABAGWJZFRK-FYBSXPHGSA-N 0 0 618.674 7.109 10 0 in-vitro KKAERN CCc1sc(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(Cl)cc2)nc1-c1ccc(OC(=O)c2ccccc2)cc1 ZINC000103622090 555456962 /nfs/dbraw/zinc/45/69/62/555456962.db2.gz WPRAAUAUABMBDH-PMERELPUSA-N 0 0 578.137 8.909 10 0 KKAERN CCc1sc(N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)nc1-c1ccc(OC(=O)c2ccccc2)cc1 ZINC000103622080 555457040 /nfs/dbraw/zinc/45/70/40/555457040.db2.gz RPBWFZOYWBJGRT-MHZLTWQESA-N 0 0 549.652 7.549 10 0 KKAERN O=C1[C@@H]2C=C[C@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]4C=C[C@H](C(=O)N1c1cccc(Cl)c1Cl)C2C34 ZINC000103626462 555457735 /nfs/dbraw/zinc/45/77/35/555457735.db2.gz XJOOMTPKZJFECZ-RRJSARKBSA-N 0 0 562.236 5.584 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CN3CCCC3=O)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028389882 561921901 /nfs/dbraw/zinc/92/19/01/561921901.db2.gz WGQZKUDRCNZJPO-UHFFFAOYSA-N 0 0 501.414 5.869 10 0 KKAERN Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2ccnc(NC(=O)Cc3ccccc3)c2)c1 ZINC000028528506 561933181 /nfs/dbraw/zinc/93/31/81/561933181.db2.gz DWRZQPYLTVJMKG-UHFFFAOYSA-N 0 0 539.682 6.432 10 0 KKAERN Cc1sc(C(O)c2sc(C)c(C)c2I)c(I)c1C ZINC000033782748 562037550 /nfs/dbraw/zinc/03/75/50/562037550.db2.gz GGLRSCUKGBXRAN-UHFFFAOYSA-N 0 0 504.196 5.334 10 0 KKAERN COc1ccc(CCN(CCc2ccc(OC)c(OC)c2OC)C(=O)C(c2ccccc2)=C2NCCc3cc(OC)c(OC)cc32)c(OC)c1OC ZINC000150339403 562843135 /nfs/dbraw/zinc/84/31/35/562843135.db2.gz PYWYBTRACMRUQV-PGUFJCEWSA-N 0 0 712.840 6.198 10 0 in-man KKAERN CN1C2=N[C@H]3CCC[C@H]3N2c2nn(Cc3ccc(-c4cccc(F)n4)cc3)c(Nc3ccccc3)c2C1=O ZINC000211045349 562877048 /nfs/dbraw/zinc/87/70/48/562877048.db2.gz BBIPVJCGIASXJB-XZOQPEGZSA-N 0 0 507.573 5.059 10 0 KKAERN C[C@@H](NC(=O)COC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)C/C2=C/c1ccc(Cl)cc1)c1ccccc1 ZINC000104601185 571381627 /nfs/dbraw/zinc/38/16/27/571381627.db2.gz SYPJYGOQKNGIBC-SWJOBYFFSA-N 0 0 567.129 8.072 10 0 KKAERN CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(Cc1ccc(F)c(F)c1)CC2=O ZINC000107429137 571420167 /nfs/dbraw/zinc/42/01/67/571420167.db2.gz ILGSLAVTTZKWCK-SVBPBHIXSA-N 0 0 590.715 5.091 10 0 KKAERN CC(=O)O[C@@H]1CCC2=C(C1)[C@H](/C=C1\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]13)n1c(=O)c3ccccc3c(=O)n1C2 ZINC000110350384 571431111 /nfs/dbraw/zinc/43/11/11/571431111.db2.gz FJOADSBQCKDHJA-ZMATYVCYSA-N 0 0 598.828 7.757 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921050 571446039 /nfs/dbraw/zinc/44/60/39/571446039.db2.gz XXTAHAQGGBPUCT-NAVCKDPZSA-N 0 0 500.808 9.596 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921107 571446046 /nfs/dbraw/zinc/44/60/46/571446046.db2.gz TWQKFXYIPLCXKF-OMUAVFLVSA-N 0 0 548.896 10.156 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)Oc5ccccc5F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921115 571446077 /nfs/dbraw/zinc/44/60/77/571446077.db2.gz BSAVYQPMCMZNHH-LIBMEGRZSA-N 0 0 524.761 9.751 10 0 KKAERN CC[C@@H](C)CC(=O)S[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921129 571446144 /nfs/dbraw/zinc/44/61/44/571446144.db2.gz BWCOPJCPHSJBGZ-TYGQLFQGSA-N 0 0 500.877 10.092 10 0 KKAERN COc1cc(COC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@@H](C)CCCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc(OC)c1OC ZINC000118921153 571446165 /nfs/dbraw/zinc/44/61/65/571446165.db2.gz CWFDOCQDCMPXOR-SOXSTJJSSA-N 0 0 624.903 10.166 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921172 571446190 /nfs/dbraw/zinc/44/61/90/571446190.db2.gz CAAVBJGQPSPUFA-BLFUXTPVSA-N 0 0 520.798 9.750 10 0 KKAERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@H](C=C[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921289 571446243 /nfs/dbraw/zinc/44/62/43/571446243.db2.gz PKKDIFDSSAHMMO-JXHRVBOMSA-N 0 0 589.858 5.213 10 0 KKAERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](C=C[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921288 571446255 /nfs/dbraw/zinc/44/62/55/571446255.db2.gz PKKDIFDSSAHMMO-HZNWTGOJSA-N 0 0 589.858 5.213 10 0 KKAERN O=C(CN1C(=O)c2ccccc2C1=O)N(Cc1ccccc1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000150346529 571460429 /nfs/dbraw/zinc/46/04/29/571460429.db2.gz DSTYXJWDSFRTJG-BISXXCEESA-N 0 0 682.821 5.741 10 0 KKAERN COc1ccc(NC(=O)[C@]2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(OC)c1 ZINC000150346545 571460462 /nfs/dbraw/zinc/46/04/62/571460462.db2.gz YGTLRXPEPZGPOK-BINMOFGOSA-N 0 0 725.764 6.940 10 0 KKAERN O=C(Cc1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)[C@@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000150346561 571460636 /nfs/dbraw/zinc/46/06/36/571460636.db2.gz XWSTXZFHCZEUFP-DVVXNHSYSA-N 0 0 654.817 8.316 10 0 KKAERN Oc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)oc3cc(-c5[nH]c(-c6ccc(O)cc6)nc5-c5ccccc5)ccc34)[nH]2)cc1 ZINC000150356814 571463255 /nfs/dbraw/zinc/46/32/55/571463255.db2.gz VWIWNEUOJISTFW-UHFFFAOYSA-N 0 0 636.711 10.445 10 0 KKAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2Cl)c2n1C(=O)[C@@H](c1ccc(Cl)cc1Cl)SC=2C(=O)OCC ZINC000150438852 571496996 /nfs/dbraw/zinc/49/69/96/571496996.db2.gz CLQQUQVQFXUCMT-CNAUTRJHSA-N 0 0 642.388 6.269 10 0 KKAERN Cc1ccc(/C=c2\c(N)c(S(=O)(=O)c3ccccc3)n3c2=C(S(=O)(=O)c2ccccc2)S[C@@H](c2ccc(C)cc2)C3=O)cc1 ZINC000150439510 571497400 /nfs/dbraw/zinc/49/74/00/571497400.db2.gz NFUDHPLJJHRHCZ-ZEZCTPEWSA-N 0 0 640.808 5.017 10 0 KKAERN Cc1ccc(/C=c2\c(N)c(S(=O)(=O)c3ccccc3)n3c2=C(S(=O)(=O)c2ccccc2)S[C@H](c2ccc(C)cc2)C3=O)cc1 ZINC000150439502 571497418 /nfs/dbraw/zinc/49/74/18/571497418.db2.gz NFUDHPLJJHRHCZ-ZJOBTTRRSA-N 0 0 640.808 5.017 10 0 KKAERN O=C(c1ccccc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1cccc(Br)c1 ZINC000150567875 571521278 /nfs/dbraw/zinc/52/12/78/571521278.db2.gz UDIOOKLOPXWZPQ-MHZLTWQESA-N 0 0 627.336 7.712 10 0 KKAERN CCC(C)(c1ccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1)c1ccc(OC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000150643493 571524891 /nfs/dbraw/zinc/52/48/91/571524891.db2.gz OGZUPVATFIMJGI-UHFFFAOYSA-N 0 0 740.768 8.442 10 0 KKAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000169691959 571558637 /nfs/dbraw/zinc/55/86/37/571558637.db2.gz FGTSIBGVNLBEHT-YDSUOOOFSA-N 0 0 506.828 5.241 10 0 KKAERN O=C(Nc1ncnc2c1ncn2[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CO)O1)c1ccccc1 ZINC000205802608 571571493 /nfs/dbraw/zinc/57/14/93/571571493.db2.gz XFQQPEYYQOKYTE-JSOSNVBQSA-N 0 0 596.691 5.262 10 0 KKAERN CC1=C2CC[C@H](C)CC23[C@@H]2C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@@H]2C1[C@@H]1C(=O)N(Cc2ccc(Cl)cc2)C(=O)[C@@H]13 ZINC000215752243 571586030 /nfs/dbraw/zinc/58/60/30/571586030.db2.gz UWJPLEQJYVJJTL-KPWZTJLISA-N 0 0 577.508 5.662 10 0 KKAERN CC(=O)c1ccc(N2CCN(C(=O)CSC3=NC(=Cc4ccccc4Cl)C(=O)N3c3ccccc3)CC2)cc1 ZINC000263632323 572132519 /nfs/dbraw/zinc/13/25/19/572132519.db2.gz CXFRFRWYZHDHJN-DIBXZPPDSA-N 0 0 559.091 5.368 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1cccc2c1OCO2 ZINC000407986885 572156455 /nfs/dbraw/zinc/15/64/55/572156455.db2.gz OLVSZADYJVTJMU-XVNYVLODSA-N 0 0 508.636 7.554 10 0 KKAERN CO[C@@]1(C)O[C@H]2[C@H](O1)O[C@H](COCc1ccc(Cl)cc1)[C@H](OCc1ccc(Cl)cc1)[C@@H]2OCc1ccc(Cl)cc1 ZINC000242592335 572198661 /nfs/dbraw/zinc/19/86/61/572198661.db2.gz OQCBMIBQRLNIFF-YUCFEETJSA-N 0 0 609.930 6.795 10 0 KKAERN O=C1[C@@H]2C=C[C@@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]4C=C[C@H](C(=O)N1c1cccc(Cl)c1Cl)[C@H]2[C@@H]34 ZINC000253495958 572291645 /nfs/dbraw/zinc/29/16/45/572291645.db2.gz XJOOMTPKZJFECZ-MXXRNUIGSA-N 0 0 562.236 5.584 10 0 KKAERN Cc1ccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@@H]([C@H](C)CCCC(C)C)[C@]5(C)CC[C@H]43)C2)cc1 ZINC000253498377 572292605 /nfs/dbraw/zinc/29/26/05/572292605.db2.gz VNPVPBNWCMOXJZ-CAUWKJGOSA-N 0 0 520.798 9.920 10 0 KKAERN Cc1ccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@@H]([C@@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]43)C2)cc1 ZINC000253498379 572292648 /nfs/dbraw/zinc/29/26/48/572292648.db2.gz VNPVPBNWCMOXJZ-RYGFOLLOSA-N 0 0 520.798 9.920 10 0 KKAERN Cc1cc(C)nc(SCC(=O)N(Cc2cccnc2)[C@@H](C(=O)Nc2ccc(N(C)C)cc2)c2c[nH]c3ccccc32)n1 ZINC000001407867 551662734 /nfs/dbraw/zinc/66/27/34/551662734.db2.gz FMJFOZXXAZNJEH-SSEXGKCCSA-N 0 0 579.730 5.537 10 0 KKAERN CCN(C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccccc2Cl)c1)c1cccc(C)c1 ZINC000003019738 552263268 /nfs/dbraw/zinc/26/32/68/552263268.db2.gz KSKFXKQBMGZLKZ-NOZRDPDXSA-N 0 0 581.116 6.353 10 0 KKAERN O=C(c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br)N(Cc1ccccc1)Cc1ccccc1 ZINC000003056939 552281202 /nfs/dbraw/zinc/28/12/02/552281202.db2.gz AXBDHIDMTLAERY-UHFFFAOYSA-N 0 0 565.393 7.020 10 0 KKAERN O=C(Nc1cccc2ccccc21)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3cccc4ccccc43)cc2)cc1 ZINC000003139628 552294507 /nfs/dbraw/zinc/29/45/07/552294507.db2.gz SUZXUOGACGOQKD-UHFFFAOYSA-N 0 0 556.643 7.330 10 0 KKAERN CC1(C)[C@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003171934 552299349 /nfs/dbraw/zinc/29/93/49/552299349.db2.gz QAKIEULTUAVISD-BBATYDOGSA-N 0 0 504.245 6.658 10 0 KKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S@](=O)CCCC(F)(F)C(F)(F)F)[C@@H]3[C@@H]1CC[C@@H]2O ZINC000003995811 552425442 /nfs/dbraw/zinc/42/54/42/552425442.db2.gz VWUXBMIQPBEWFH-AFRAPWCDSA-N 0 0 606.782 8.683 10 0 fda KKAERN O=C(Cc1ccccc1)N(Cc1ccco1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008696003 553125302 /nfs/dbraw/zinc/12/53/02/553125302.db2.gz NCYVTJXYSDDMEV-OFDCRXKZSA-N 0 0 603.763 6.280 10 0 KKAERN Cc1c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315675 553333228 /nfs/dbraw/zinc/33/32/28/553333228.db2.gz XUBOEJYPOSFYBR-SANMLTNESA-N 0 0 506.433 6.572 10 0 KKAERN COc1cc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc(OC)c1OC ZINC000011788860 553343063 /nfs/dbraw/zinc/34/30/63/553343063.db2.gz OVUHZLHHEBJXFZ-IRLDBZIGSA-N 0 0 550.706 5.399 10 0 KKAERN COc1ccc(OC)c(CC(=O)N(Cc2cc3ccc(C)cc3nc2-c2cccs2)C[C@H]2CCCO2)c1 ZINC000012034446 553350268 /nfs/dbraw/zinc/35/02/68/553350268.db2.gz HAXSTOOGPWARDQ-RUZDIDTESA-N 0 0 516.663 6.039 10 0 KKAERN Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCO)CC[C@@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000070666017 553597740 /nfs/dbraw/zinc/59/77/40/553597740.db2.gz AOBORMOPSGHCAX-XLCATFGMSA-N 0 0 574.843 8.356 10 0 in-man KKAERN COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@@H]1C(=O)N(c3ccc(-c4ccccc4)cc3)C(=O)[C@@H]12 ZINC000020220981 553616386 /nfs/dbraw/zinc/61/63/86/553616386.db2.gz FENYIZICRKEWGH-WGKKAQPQSA-N 0 0 513.204 5.120 10 0 KKAERN O=C(OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O)c1ccccc1 ZINC000072130342 553641539 /nfs/dbraw/zinc/64/15/39/553641539.db2.gz QMSUAHOWIOAMNA-BWMDDLPLSA-N 0 0 554.639 5.317 10 0 in-vitro KKAERN C[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000072132646 553643691 /nfs/dbraw/zinc/64/36/91/553643691.db2.gz RLJCRSFLYYQNAK-AZXIHFFVSA-N 0 0 580.589 5.265 10 0 in-vitro KKAERN O[C@]1(COCc2ccccc2)C=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000072132725 553644032 /nfs/dbraw/zinc/64/40/32/553644032.db2.gz QGFJZDWENNMPQU-KWRMZWAXSA-N 0 0 536.668 6.260 10 0 in-vitro KKAERN COc1ccc(C(OC[C@H]2O[C@H](OCc3ccccc3)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000077272483 553656935 /nfs/dbraw/zinc/65/69/35/553656935.db2.gz HZSQXKALIFMIAU-QGVRFUEOSA-N 0 0 697.781 5.322 10 0 in-vitro KKAERN OC[C@H]1O[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077273109 553657269 /nfs/dbraw/zinc/65/72/69/553657269.db2.gz HYWPIYGUZWWMDH-ZOHVZMGWSA-N 0 0 540.656 5.677 10 0 in-vitro KKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4C=C(CCCCCCCCC[S@](=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O ZINC000077292943 553659909 /nfs/dbraw/zinc/65/99/09/553659909.db2.gz NKMFFYOPQZINKX-OAHJBCKBSA-N 0 0 604.766 8.907 10 0 in-vitro KKAERN COc1ccc(CO[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@H]2[S@](=O)c2ccc(C)cc2)cc1 ZINC000077303256 553661958 /nfs/dbraw/zinc/66/19/58/553661958.db2.gz NXMQERRYNBQWBA-NZQBGRATSA-N 0 0 630.759 6.130 10 0 in-vitro KKAERN CCN(c1ccc(/C=C/c2ccc3cc(C)ccc3[n+]2CCCS(=O)(=O)[O-])cc1)c1ccc(OC)cc1 ZINC000020608690 553678151 /nfs/dbraw/zinc/67/81/51/553678151.db2.gz YZIBEDMWPURNAC-UHFFFAOYSA-O 0 0 517.671 6.051 10 0 KKAERN CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(C)c1 ZINC000020641273 553681726 /nfs/dbraw/zinc/68/17/26/553681726.db2.gz WPVBVRBRMKKNBK-OBTVHEKISA-N 0 0 508.043 5.846 10 0 KKAERN COc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000096503415 553755111 /nfs/dbraw/zinc/75/51/11/553755111.db2.gz YGCJASPWPORWPD-UHFFFAOYSA-N 0 0 512.031 5.238 10 0 KKAERN COc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(C(F)(F)F)c2)c(C)c1 ZINC000025142104 553793255 /nfs/dbraw/zinc/79/32/55/553793255.db2.gz RLEUOFRIQIUWHG-VWLOTQADSA-N 0 0 500.517 6.219 10 0 KKAERN CCOP(=O)(Cc1ccc(NC(=O)[C@H]2Cc3cc4c(cc3C(=O)[C@H](C)S2)OCO4)cc1)OCC ZINC000003826463 561683415 /nfs/dbraw/zinc/68/34/15/561683415.db2.gz WXACSCNLLDFZHE-OYHNWAKOSA-N 0 0 505.529 5.049 10 0 investigational KKAERN O=C(c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2)N1CCc2ccccc2C1 ZINC000033356326 553940556 /nfs/dbraw/zinc/94/05/56/553940556.db2.gz BMRBLEUETWPTRB-UHFFFAOYSA-N 0 0 544.598 7.216 10 0 KKAERN COc1ccc(OC)c(-c2cn3c(CCN(Cc4ccco4)C(=O)NCc4ccccc4)csc3n2)c1 ZINC000033673838 553967290 /nfs/dbraw/zinc/96/72/90/553967290.db2.gz SFMBXGSJSJKPOX-UHFFFAOYSA-N 0 0 516.623 5.628 10 0 KKAERN C[C@@H]1N[C@H](c2cccc([C@H]3N[C@@H](C)C(c4ccccc4)(c4ccccc4)O3)n2)OC1(c1ccccc1)c1ccccc1 ZINC000097976256 553968860 /nfs/dbraw/zinc/96/88/60/553968860.db2.gz RQXPVLMMPSKAED-AIYQPOGASA-N 0 0 553.706 6.983 10 0 KKAERN COC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1 ZINC000013475857 561714692 /nfs/dbraw/zinc/71/46/92/561714692.db2.gz QPKZYMPVZYOAII-UHFFFAOYSA-N 0 0 517.601 5.914 10 0 KKAERN CCCc1nc2onc(-c3ccccc3)c2c(N2CCCN(C(=O)c3cccc(Br)c3)CC2)n1 ZINC000034810355 554009716 /nfs/dbraw/zinc/00/97/16/554009716.db2.gz XPEUKMBJYVCIKT-UHFFFAOYSA-N 0 0 520.431 5.352 10 0 KKAERN COc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccc(C(C)C)cc3)n2)c1 ZINC000034905632 554025922 /nfs/dbraw/zinc/02/59/22/554025922.db2.gz VXCZBUHFOAUKOO-RPWUZVMVSA-N 0 0 507.656 5.325 10 0 KKAERN O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CCCCC2)c1 ZINC000035707407 554065279 /nfs/dbraw/zinc/06/52/79/554065279.db2.gz NCEHUVDDZMEZKF-UHFFFAOYSA-N 0 0 521.036 6.748 10 0 KKAERN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000098017467 554108447 /nfs/dbraw/zinc/10/84/47/554108447.db2.gz WKLQTJUHVJFVPK-UHFFFAOYSA-N 0 0 551.609 5.937 10 0 KKAERN O=C(Nc1ccc(C(F)(F)F)cc1)c1cc2cc(NC(=O)c3ccccc3Cl)ccc2n1Cc1ccc(F)cc1 ZINC000098021268 554117830 /nfs/dbraw/zinc/11/78/30/554117830.db2.gz GLUDHLCMMGEJOX-UHFFFAOYSA-N 0 0 565.954 8.006 10 0 KKAERN O=C(NCc1ccccn1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063988 554162622 /nfs/dbraw/zinc/16/26/22/554162622.db2.gz BPWKIQZAGYEDIB-UHFFFAOYSA-N 0 0 500.002 5.379 10 0 KKAERN CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@]2(C)/C=C/C1=CC(=O)OC1 ZINC000100058631 554197324 /nfs/dbraw/zinc/19/73/24/554197324.db2.gz QSKVSBUCFQUTSW-LLYIMRGESA-N 0 0 557.643 5.006 10 0 KKAERN O=C(Cc1ccccc1)Nc1cccc([C@H]2OC(=O)N(Cc3ccccc3)[C@H]2C(=O)NCc2ccccc2)c1 ZINC000036218606 554208030 /nfs/dbraw/zinc/20/80/30/554208030.db2.gz CZWNQGQVSWJAKE-LOYHVIPDSA-N 0 0 519.601 5.246 10 0 KKAERN CC(C)CCNC(=O)[C@H]1[C@@H](c2ccc(NC(=O)c3cccs3)cc2)OC(=O)N1Cc1cccc(F)c1 ZINC000036220927 554209535 /nfs/dbraw/zinc/20/95/35/554209535.db2.gz VMDZMXBBPLSRJW-DNQXCXABSA-N 0 0 509.603 5.364 10 0 KKAERN Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(C[C@H](O)COCc1ccccc1)C1CC1 ZINC000036301770 554211798 /nfs/dbraw/zinc/21/17/98/554211798.db2.gz YKDGHUKPMAWVAM-MHZLTWQESA-N 0 0 518.057 6.169 10 0 KKAERN Cc1ccc(-c2nnc(SCc3ccc(C(=O)N4CCN(C)CC4)cc3)n2-c2ccccc2F)cc1 ZINC000037398589 554240867 /nfs/dbraw/zinc/24/08/67/554240867.db2.gz KOZYMOGWDVYXMQ-UHFFFAOYSA-N 0 0 501.631 5.062 10 0 KKAERN CC(C)NC(=O)CN1c2c(c(C(C)(C)C)nn2-c2cccc(Cl)c2)[C@@H](c2cccc(F)c2)SCC1=O ZINC000037427558 554246935 /nfs/dbraw/zinc/24/69/35/554246935.db2.gz YOTUYFQLZXPFPE-XMMPIXPASA-N 0 0 529.081 5.656 10 0 KKAERN COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1 ZINC000038405050 554274626 /nfs/dbraw/zinc/27/46/26/554274626.db2.gz RNHPBABXWKAHQM-LKRWSQIDSA-N 0 0 503.639 6.341 10 0 KKAERN O=C1C[C@@H](c2ccc(Oc3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)ccc3O)cc2)Oc2cc(O)cc(O)c21 ZINC000044404209 554301802 /nfs/dbraw/zinc/30/18/02/554301802.db2.gz XEODGBSMXJKQNI-DQEYMECFSA-N 0 0 542.496 5.420 10 0 biogenic KKAERN COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1OCc1ccc(Cl)cc1 ZINC000048545468 554322394 /nfs/dbraw/zinc/32/23/94/554322394.db2.gz PYKCNKQJSSUZRY-UHFFFAOYSA-N 0 0 521.053 7.328 10 0 KKAERN CCOC(=O)/C=C1\CN([C@H](C(=O)C2CC2)c2ccccc2F)CC[C@H]1SCC(=O)c1cccc(OC)c1 ZINC000065748581 554527670 /nfs/dbraw/zinc/52/76/70/554527670.db2.gz XZHWGYGCTBUHAD-MHKCACEHSA-N 0 0 525.642 5.034 10 0 in-vitro KKAERN COc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)NCCC(c3ccccc3)c3ccccc3)cs2)C2CC2)cc1 ZINC000101147039 554656373 /nfs/dbraw/zinc/65/63/73/554656373.db2.gz XGAMNPHXYBCJRE-UHFFFAOYSA-N 0 0 582.726 5.276 10 0 KKAERN O=C(c1ccc2ccccc2c1)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1 ZINC000101621740 554809603 /nfs/dbraw/zinc/80/96/03/554809603.db2.gz CISHYLPWTAVFNE-UHFFFAOYSA-N 0 0 527.649 7.847 10 0 KKAERN Cc1nc(-c2ccc(Cl)cc2)nc(N2CCN(C(=O)Nc3ccccc3Br)CC2)c1Cc1ccccc1 ZINC000101656851 554819476 /nfs/dbraw/zinc/81/94/76/554819476.db2.gz VVHRCMIWRSPVHK-UHFFFAOYSA-N 0 0 576.926 6.813 10 0 KKAERN Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N(Cc4nc6ccccc6s4)C5=O)CC3)CC2)c1 ZINC000102088666 554877285 /nfs/dbraw/zinc/87/72/85/554877285.db2.gz PAVDQKOQINIUSQ-UHFFFAOYSA-N 0 0 593.753 5.275 10 0 KKAERN O=C(c1cc2c([nH]c1=O)CCCC2)N(CCCN1CCCC1=O)Cc1cc2ccc(F)cc2nc1-c1cccc(Cl)c1 ZINC000102178654 554893389 /nfs/dbraw/zinc/89/33/89/554893389.db2.gz LGDXRJIJMZAZNG-UHFFFAOYSA-N 0 0 587.095 5.916 10 0 KKAERN CC(C)Cc1nc2onc(-c3cccc(C(F)(F)F)c3)c2c(N2CCCN(C(=O)Cc3ccc(F)cc3)CC2)n1 ZINC000102204009 554895829 /nfs/dbraw/zinc/89/58/29/554895829.db2.gz GEPBHLOHQHAZQO-UHFFFAOYSA-N 0 0 555.576 5.923 10 0 KKAERN CC(C)Cc1nc2onc(-c3cccc(C(F)(F)F)c3)c2c(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000102204350 554896070 /nfs/dbraw/zinc/89/60/70/554896070.db2.gz IRUVWAAOEXIURR-UHFFFAOYSA-N 0 0 553.541 5.193 10 0 KKAERN COc1c(Br)c(Br)c(Br)c(Br)c1Oc1cc(O)cc(Br)c1O ZINC000027559394 561870218 /nfs/dbraw/zinc/87/02/18/561870218.db2.gz ZZQRPTPGWZDHGB-UHFFFAOYSA-N 0 0 626.715 6.711 10 0 KKAERN C[C@H](CCCC(C)(C)O)NC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cc4ccccc4s2)C3=O)C1 ZINC000102266045 554905431 /nfs/dbraw/zinc/90/54/31/554905431.db2.gz VQNKKKZURKHFDJ-IRLDBZIGSA-N 0 0 547.721 5.360 10 0 KKAERN Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccccc3)c(-c3cccc(Br)c3)c12 ZINC000027563739 561871499 /nfs/dbraw/zinc/87/14/99/561871499.db2.gz KGSUFXHWCXAXIT-UHFFFAOYSA-N 0 0 539.437 5.602 10 0 KKAERN COc1cc(Br)c(Br)cc1Oc1cc(Br)c(Br)cc1OC ZINC000027617368 561871939 /nfs/dbraw/zinc/87/19/39/561871939.db2.gz CNGASONACNGXHF-UHFFFAOYSA-N 0 0 545.847 6.546 10 0 KKAERN COc1ccc(-c2ccc(C(=O)N3CCC(n4c5ccc(C(F)(F)F)cc5nc4[C@@H]4CCCO4)CC3)o2)cc1 ZINC000102709843 555016155 /nfs/dbraw/zinc/01/61/55/555016155.db2.gz FIQFBHKJPRZWCG-VWLOTQADSA-N 0 0 539.554 6.653 10 0 KKAERN O=C(CN(C1CC1)S(=O)(=O)c1ccc2ccccc2c1)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1 ZINC000102765129 555054735 /nfs/dbraw/zinc/05/47/35/555054735.db2.gz MYRATSMUCGALQW-UHFFFAOYSA-N 0 0 605.682 6.765 10 0 KKAERN O=C(NCc1ccc(F)cc1)c1cc(NC(=O)C2CCC2)ccc1N1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000102821866 555077212 /nfs/dbraw/zinc/07/72/12/555077212.db2.gz UPVIUORIZHYVJY-UHFFFAOYSA-N 0 0 611.640 6.257 10 0 KKAERN Cc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000102840578 555081459 /nfs/dbraw/zinc/08/14/59/555081459.db2.gz XNBUPFOVFSCFRH-WINIVTDRSA-N 0 0 542.532 5.684 10 0 KKAERN O=C(c1ccc(N[C@H]2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1)N1CCN(c2ccccc2Cl)CC1 ZINC000102961483 555177150 /nfs/dbraw/zinc/17/71/50/555177150.db2.gz BKELUAFLBLCNDY-WJOKGBTCSA-N 0 0 581.072 5.798 10 0 KKAERN Cc1nc(-c2ccccc2)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000103192453 555333878 /nfs/dbraw/zinc/33/38/78/555333878.db2.gz GLZWRLNWXCRNSN-UHFFFAOYSA-N 0 0 561.911 6.421 10 0 KKAERN O=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000103404962 555391196 /nfs/dbraw/zinc/39/11/96/555391196.db2.gz JOAJUKNCFKXABC-UHFFFAOYSA-N 0 0 558.465 6.832 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000103531266 555431550 /nfs/dbraw/zinc/43/15/50/555431550.db2.gz BFLSTCAWVPJMKX-WALVNQSHSA-N 0 0 609.929 5.360 10 0 KKAERN C[C@H]1CN(C(=S)Nc2ccc(Br)cc2)CCN1C(=S)Nc1ccc(Br)cc1 ZINC000103548195 555441975 /nfs/dbraw/zinc/44/19/75/555441975.db2.gz UVKSLFAHLBKJST-ZDUSSCGKSA-N 0 0 528.339 5.312 10 0 KKAERN O=C(CCCCCCCCCCC(=O)Nc1ccc2oc3ccccc3c2c1)Nc1ccc2c(c1)oc1ccccc12 ZINC000103625745 555457764 /nfs/dbraw/zinc/45/77/64/555457764.db2.gz MSOHOJJIBXYDSM-UHFFFAOYSA-N 0 0 560.694 9.964 10 0 KKAERN OC[C@@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1 ZINC000029048589 561993542 /nfs/dbraw/zinc/99/35/42/561993542.db2.gz DOKZLKDGUQWMSX-WJOKGBTCSA-N 0 0 567.693 6.838 10 0 KKAERN COc1cc(/C=C/c2cc3c(c(O)c2)[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000031167292 562035924 /nfs/dbraw/zinc/03/59/24/562035924.db2.gz MHMRULDHUIFSEU-KGEHFXIGSA-N 0 0 514.530 5.668 10 0 KKAERN CCOc1cc(C)c(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)cc1OCC ZINC000036487839 562060989 /nfs/dbraw/zinc/06/09/89/562060989.db2.gz JNJQFLCWWUSMFO-UHFFFAOYSA-N 0 0 528.674 7.108 10 0 KKAERN 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)OC)[C@]1(C)C2=C(C)[C@H](c4ccoc4)C[C@H]2O[C@H]31 ZINC000038139642 562062629 /nfs/dbraw/zinc/06/26/29/562062629.db2.gz CJHBVBNPNXOWBA-REXVOHEDSA-N 0 0 596.717 5.291 10 0 in-vitro KKAERN CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1 ZINC000082138051 562739154 /nfs/dbraw/zinc/73/91/54/562739154.db2.gz VGEXRDWWPSGZDH-UHFFFAOYSA-N 0 0 700.290 7.796 10 0 investigational KKAERN COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(O)CC(F)(F)C1 ZINC000095562444 562763718 /nfs/dbraw/zinc/76/37/18/562763718.db2.gz NCXJWNAKIMMZOC-UHFFFAOYSA-N 0 0 504.942 5.315 10 0 KKAERN CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3cc(Cl)cc(Cl)c3)c2)c(Cl)c1 ZINC000103246670 562819966 /nfs/dbraw/zinc/81/99/66/562819966.db2.gz XQYGUZMPGXOSQH-UHFFFAOYSA-N 0 0 532.232 6.208 10 0 KKAERN COC(=O)CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000653727806 562909188 /nfs/dbraw/zinc/90/91/88/562909188.db2.gz HZJJETQZUUJLGG-LWZJSGKKSA-N 0 0 685.899 5.950 10 0 KKAERN CCOC(=O)C1=c2/c(=C/c3ccc(C(C)C)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2ccc(C(C)C)cc2)S1 ZINC000103976811 571370639 /nfs/dbraw/zinc/37/06/39/571370639.db2.gz IXSNJVDQHXZNKK-YOWYGEOISA-N 0 0 628.816 5.778 10 0 KKAERN CCOC(=O)C1=c2/c(=C/c3ccc(C(C)C)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2ccc(C(C)C)cc2)S1 ZINC000103976817 571370676 /nfs/dbraw/zinc/37/06/76/571370676.db2.gz IXSNJVDQHXZNKK-CYGYJLBOSA-N 0 0 628.816 5.778 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921119 571446044 /nfs/dbraw/zinc/44/60/44/571446044.db2.gz PAWYMVFFEWDGMI-LSGSBYTISA-N 0 0 524.761 9.751 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921048 571446078 /nfs/dbraw/zinc/44/60/78/571446078.db2.gz XXTAHAQGGBPUCT-PCVOWKENSA-N 0 0 500.808 9.596 10 0 KKAERN COc1cc(COC(=O)O[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc(OC)c1OC ZINC000118921151 571446149 /nfs/dbraw/zinc/44/61/49/571446149.db2.gz CWFDOCQDCMPXOR-CIIAKYLFSA-N 0 0 624.903 10.166 10 0 KKAERN CCc1cccc(OC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)c1 ZINC000118921147 571446163 /nfs/dbraw/zinc/44/61/63/571446163.db2.gz DPYUJRAGIZLQFE-SLLVFYDOSA-N 0 0 534.825 10.174 10 0 KKAERN Oc1c2cccc1Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1O)C2 ZINC000141589261 571455884 /nfs/dbraw/zinc/45/58/84/571455884.db2.gz WMXLYRHQGPVIBQ-UHFFFAOYSA-N 0 0 604.746 8.932 10 0 KKAERN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccc(OCc5cccc6ccccc65)c(OC)c4)c(=O)n32)cc1OC ZINC000150345168 571459813 /nfs/dbraw/zinc/45/98/13/571459813.db2.gz VSXYAHABCAHBNK-ZFSFSNGLSA-N 0 0 711.840 6.940 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@]2(N(Cc3ccccc3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(C)c1 ZINC000150346535 571460485 /nfs/dbraw/zinc/46/04/85/571460485.db2.gz JCBUYFXRKAEIFL-BBQBCGTOSA-N 0 0 639.796 6.829 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000150347937 571461000 /nfs/dbraw/zinc/46/10/00/571461000.db2.gz GLLLBZIBICMEAA-TYDSHBGZSA-N 0 0 734.672 6.718 10 0 KKAERN CC(=O)O[C@H]1[C@@H](OC(=N)C(Cl)(Cl)Cl)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000150350091 571461783 /nfs/dbraw/zinc/46/17/83/571461783.db2.gz PBGJEKBBQZONHS-XYPQWYOHSA-N 0 0 636.956 6.395 10 0 KKAERN COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnc(Cc5cccc6ccccc65)n4C)cc3s2)c1 ZINC000150356898 571463277 /nfs/dbraw/zinc/46/32/77/571463277.db2.gz GNROZFGDQCHPMF-UHFFFAOYSA-N 0 0 670.842 6.648 10 0 KKAERN C[C@@H](Sc1nnc(Cc2cccc3ccccc32)n1C)C(=O)Nc1ccc2nc(SCC(=O)n3c4ccccc4c4c3CCCC4)sc2c1 ZINC000150357498 571463390 /nfs/dbraw/zinc/46/33/90/571463390.db2.gz ULVKJRZYLHNOIZ-HSZRJFAPSA-N 0 0 702.931 8.554 10 0 KKAERN CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000150416447 571485785 /nfs/dbraw/zinc/48/57/85/571485785.db2.gz NBIUECYXUOCOSU-IOWSJCHKSA-N 0 0 675.779 5.338 10 0 KKAERN COc1ccc([C@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(C(F)(F)F)cc2)cc1OC ZINC000150435880 571496095 /nfs/dbraw/zinc/49/60/95/571496095.db2.gz VLQRSGBHTQFZSJ-SSEXGKCCSA-N 0 0 652.714 5.492 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c21 ZINC000150469667 571508828 /nfs/dbraw/zinc/50/88/28/571508828.db2.gz GYFAWWLJDJASKT-SSEXGKCCSA-N 0 0 659.046 5.499 10 0 KKAERN c1cn(-c2ccc(C(c3ccc(-n4ccnc4)cc3)(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1 ZINC000216086771 571592626 /nfs/dbraw/zinc/59/26/26/571592626.db2.gz BYDBEIJETNEJNE-UHFFFAOYSA-N 0 0 584.687 6.812 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)c21 ZINC000225441682 571812090 /nfs/dbraw/zinc/81/20/90/571812090.db2.gz VRUGEZJJBBMEPK-QVWWMRLHSA-N 0 0 714.126 5.736 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(C[C@H](O)CN1CCOCC1)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000407986995 572156314 /nfs/dbraw/zinc/15/63/14/572156314.db2.gz PDUVASMJZRPEOU-RABABIQCSA-N 0 0 501.689 5.827 10 0 KKAERN CO[C@@]1(C)O[C@H]2[C@H](O1)O[C@H](COCc1ccc(Cl)cc1)[C@H](OCc1ccc(Cl)cc1)[C@H]2OCc1ccc(Cl)cc1 ZINC000242592333 572198591 /nfs/dbraw/zinc/19/85/91/572198591.db2.gz OQCBMIBQRLNIFF-KWKLTRBOSA-N 0 0 609.930 6.795 10 0 KKAERN O=C1[C@@H]2C=C[C@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]4C=C[C@@H](C(=O)N1c1cccc(Cl)c1Cl)[C@@H]2[C@H]34 ZINC000253495960 572291656 /nfs/dbraw/zinc/29/16/56/572291656.db2.gz XJOOMTPKZJFECZ-UMBVIYQISA-N 0 0 562.236 5.584 10 0 KKAERN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C5(C)COC(c6ccccc6)OC5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537432 572300119 /nfs/dbraw/zinc/30/01/19/572300119.db2.gz YDRTYBGGZODHJY-XITQFKOLSA-N 0 0 590.889 9.692 10 0 KKAERN COc1ccc(OC)c(/C=C2\N=C(SCC(=O)Nc3ccccc3OC(F)(F)F)N(c3ccccc3)C2=O)c1 ZINC000254913815 572303899 /nfs/dbraw/zinc/30/38/99/572303899.db2.gz XWSDJXXJSZZXLI-QNGOZBTKSA-N 0 0 557.550 5.718 10 0 KKAERN C[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CSc2ccccc2C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000001409695 551664222 /nfs/dbraw/zinc/66/42/22/551664222.db2.gz CPTSAXWTKWGSCP-NDEPHWFRSA-N 0 0 555.622 5.688 10 0 KKAERN Cc1ccc(C(=O)N2c3ccc([C@]4(C)CC(C)(C)N(C(=O)c5ccc(C)cc5)c5ccccc54)cc3C(C)=CC2(C)C)cc1 ZINC000002069417 551746674 /nfs/dbraw/zinc/74/66/74/551746674.db2.gz OVFDOFBOWAERBV-FAIXQHPJSA-N 0 0 582.788 9.281 10 0 KKAERN O=C(Nc1cccc(Oc2c(F)c(F)c(Oc3cccc(NC(=O)c4ccccc4)c3)c(F)c2F)c1)c1ccccc1 ZINC000003123119 552291032 /nfs/dbraw/zinc/29/10/32/552291032.db2.gz NQCNYFXYRXUGOC-UHFFFAOYSA-N 0 0 572.514 8.332 10 0 KKAERN O=C1c2ccccc2N(C(Cc2ccccc2)(c2ccc(-c3ccccc3)cc2)N2c3ccccc3C(=O)C2=O)C1=O ZINC000003169867 552299080 /nfs/dbraw/zinc/29/90/80/552299080.db2.gz OSSYQTZKYSFNSR-UHFFFAOYSA-N 0 0 548.598 6.208 10 0 KKAERN CC1(C)[C@H](CNC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H]1NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003171936 552299363 /nfs/dbraw/zinc/29/93/63/552299363.db2.gz QAKIEULTUAVISD-VOJFVSQTSA-N 0 0 504.245 6.658 10 0 KKAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c21 ZINC000004758423 552476442 /nfs/dbraw/zinc/47/64/42/552476442.db2.gz WEBRHVPGUHCKGZ-MHZLTWQESA-N 0 0 602.982 5.498 10 0 KKAERN COc1ccccc1-c1cc(-c2ccccc2)nc2sc(C(=O)Nc3nc4ccccc4s3)c(N)c21 ZINC000008448629 553056288 /nfs/dbraw/zinc/05/62/88/553056288.db2.gz AAYXAKJGUGJKAD-UHFFFAOYSA-N 0 0 508.628 7.083 10 0 KKAERN COc1ccc([C@H](C(=O)Nc2ccc(OC)cc2OC)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1 ZINC000008694456 553119863 /nfs/dbraw/zinc/11/98/63/553119863.db2.gz RTDILPAHPJFCKC-WJOKGBTCSA-N 0 0 524.617 5.664 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)Cc2ccccc2F)C1(C)C ZINC000008696008 553125283 /nfs/dbraw/zinc/12/52/83/553125283.db2.gz FEGCYTINVDOASD-HVIPQOSHSA-N 0 0 540.683 6.479 10 0 KKAERN C[C@H]1[C@H](NC(=O)[C@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)CCC[C@@H]1C ZINC000009836207 553310781 /nfs/dbraw/zinc/31/07/81/553310781.db2.gz FGTSIBGVNLBEHT-MEPMFARVSA-N 0 0 506.828 5.241 10 0 KKAERN CN(Cc1ccccc1)C(=O)[C@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1 ZINC000011616994 553339847 /nfs/dbraw/zinc/33/98/47/553339847.db2.gz TUOSYWCFRFNJBS-PSXMRANNSA-N 0 0 674.723 8.246 10 0 KKAERN Cc1ccccc1CSc1nnc(CCNS(=O)(=O)c2ccc(Cl)s2)n1-c1ccc(F)cc1 ZINC000011790142 553343058 /nfs/dbraw/zinc/34/30/58/553343058.db2.gz KTISBNNXNIKKTB-UHFFFAOYSA-N 0 0 523.080 5.243 10 0 KKAERN COc1cc(O)ccc1CC[C@H](c1ccc(O)cc1)c1cc2c(c(C)c1O)O[C@@H](c1ccc(O)cc1)CC2 ZINC000014593237 553518929 /nfs/dbraw/zinc/51/89/29/553518929.db2.gz ZYNHARKRZSKBAU-XRKRLSELSA-N 0 0 512.602 6.657 10 0 biogenic KKAERN COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccc(Br)cc2)cc1OC ZINC000017418584 553595723 /nfs/dbraw/zinc/59/57/23/553595723.db2.gz LQLIGJYQUREHSV-NRFANRHFSA-N 0 0 516.233 6.585 10 0 KKAERN CCOC(=O)c1c2cc(OC(C)=O)c(Br)cc2n(C)c1CSc1cccc2ccccc21 ZINC000020168531 553601423 /nfs/dbraw/zinc/60/14/23/553601423.db2.gz FXAYNFZFLZHEGW-UHFFFAOYSA-N 0 0 512.425 6.488 10 0 KKAERN CCCc1nc2ccc(-c3nc4ccccc4n3C)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)OC)cc1 ZINC000071973212 553639870 /nfs/dbraw/zinc/63/98/70/553639870.db2.gz WJRRPROEHFGSPK-UHFFFAOYSA-N 0 0 528.656 7.353 10 0 in-vitro KKAERN O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)C[C@@H]1OCc1ccccc1 ZINC000072130326 553641181 /nfs/dbraw/zinc/64/11/81/553641181.db2.gz SRENHNTZHHIUHN-SHEXXXIGSA-N 0 0 563.650 5.785 10 0 in-vitro KKAERN CCO[P@@](=O)(CCCCCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)OCc1ccccc1 ZINC000072130393 553641544 /nfs/dbraw/zinc/64/15/44/553641544.db2.gz VNKSWNXKCSPUKO-FABLSVKWSA-N 0 0 680.893 6.682 10 0 in-vitro KKAERN CC1(C)O[C@H]2[C@@H](OCc3ccccc3)O[C@H](C(=O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1 ZINC000072130359 553641557 /nfs/dbraw/zinc/64/15/57/553641557.db2.gz SFFSXRAQVHMPKF-IGUZCVLDSA-N 0 0 550.651 6.026 10 0 in-vitro KKAERN CC(C)c1nc(S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 ZINC000072130568 553642058 /nfs/dbraw/zinc/64/20/58/553642058.db2.gz BNJKDFDFKYYUGL-SVKRATOZSA-N 0 0 548.677 5.465 10 0 in-vitro KKAERN COC(=O)c1ccc(OC)c(OCc2ccccc2)c1-c1c(C(=O)OC)ccc(OC)c1OCc1ccccc1 ZINC000072131181 553642523 /nfs/dbraw/zinc/64/25/23/553642523.db2.gz QITDTDYVLWWJBW-UHFFFAOYSA-N 0 0 542.584 6.102 10 0 in-vitro KKAERN O[C@@]1(COCc2ccccc2)C=C[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000072132722 553643925 /nfs/dbraw/zinc/64/39/25/553643925.db2.gz QGFJZDWENNMPQU-AYXCPNKJSA-N 0 0 536.668 6.260 10 0 in-vitro KKAERN COC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c21 ZINC000072132765 553643968 /nfs/dbraw/zinc/64/39/68/553643968.db2.gz QVQRQCGQBZJDTG-UHFFFAOYSA-N 0 0 682.784 8.041 10 0 in-vitro KKAERN C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000077272444 553656976 /nfs/dbraw/zinc/65/69/76/553656976.db2.gz KILKHVPXJRUSKG-DERPNIJUSA-N 0 0 522.770 7.197 10 0 in-vitro KKAERN O[C@@H]1[C@@H](COCc2ccccc2)O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000077273093 553657228 /nfs/dbraw/zinc/65/72/28/553657228.db2.gz HYZRJGYIUDQFSY-BGSSSCFASA-N 0 0 540.656 5.677 10 0 in-vitro KKAERN COc1ccc(CC(=O)N(CCc2ccc(OCc3ccccc3)c(OC)c2)[C@@H](C)c2ccccc2)cc1OCc1ccccc1 ZINC000077272991 553657288 /nfs/dbraw/zinc/65/72/88/553657288.db2.gz MSWNOHPJZQKZES-PMERELPUSA-N 0 0 615.770 8.237 10 0 in-vitro KKAERN CCC[C@H]1C(=O)N(C2CCCCC2)C(=S)N1[C@@H](C)C(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21 ZINC000077286204 553658217 /nfs/dbraw/zinc/65/82/17/553658217.db2.gz AXQDQDTUSBTUSN-ZNNHMPJGSA-N 0 0 553.769 5.209 10 0 in-vitro KKAERN O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F)c1ccccc1 ZINC000077286829 553658739 /nfs/dbraw/zinc/65/87/39/553658739.db2.gz UWHDGLUGFUHKLC-LSPAEZJRSA-N 0 0 598.579 5.215 10 0 in-vitro KKAERN CCS[C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@@H](OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OCc1ccc(OC)cc1 ZINC000077292434 553659658 /nfs/dbraw/zinc/65/96/58/553659658.db2.gz NHYMZFORYVUSEA-DTQLOPILSA-N 0 0 704.882 7.472 10 0 in-vitro KKAERN CCS[C@@H]1O[C@H](COCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@H](OCc2ccc(OC)cc2)[C@H]1OCc1ccc(OC)cc1 ZINC000077292431 553659701 /nfs/dbraw/zinc/65/97/01/553659701.db2.gz NHYMZFORYVUSEA-PLLMGOPLSA-N 0 0 704.882 7.472 10 0 in-vitro KKAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@@H]4[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12 ZINC000077303568 553661964 /nfs/dbraw/zinc/66/19/64/553661964.db2.gz IIEVGBKLACWRLP-IYYALEDNSA-N 0 0 634.637 5.771 10 0 in-vitro KKAERN COC(=O)[C@]1(Cl)O[C@@H]([C@H](OCc2ccccc2)[C@H](COCc2ccccc2)OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1Sc1ccccc1 ZINC000094307115 553696606 /nfs/dbraw/zinc/69/66/06/553696606.db2.gz KCDZRKSFBWKDOY-UXSJYNDUSA-N 0 0 810.409 8.132 10 0 in-vitro KKAERN COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1 ZINC000095910062 553714786 /nfs/dbraw/zinc/71/47/86/553714786.db2.gz BTCICADMSGBCKA-COWFKMKXSA-N 0 0 570.550 5.092 10 0 biogenic,in-vitro KKAERN C[C@@H](NC(=O)c1ccccc1Cl)C(=O)O[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 ZINC000003341587 561681771 /nfs/dbraw/zinc/68/17/71/561681771.db2.gz PEJNRQWHPRYRLA-SZNDQCEHSA-N 0 0 539.337 6.054 10 0 KKAERN CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)[C@@]3(CC=C(C)C)O[C@]2(O)[C@]1(C(=O)C(C)C)C3=O ZINC000028709513 553843674 /nfs/dbraw/zinc/84/36/74/553843674.db2.gz IFUPNXPBDBNEAO-GAONCQJMSA-N 0 0 552.796 7.635 10 0 biogenic KKAERN O=C(Nc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(Oc2ccccc2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000033355904 553937900 /nfs/dbraw/zinc/93/79/00/553937900.db2.gz ZXLVVOPHRVAAPY-UHFFFAOYSA-N 0 0 692.779 9.689 10 0 KKAERN COc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Cl)c1 ZINC000033635153 553965488 /nfs/dbraw/zinc/96/54/88/553965488.db2.gz ZZIPKGXCAPAWOL-OTPAQWSUSA-N 0 0 514.434 5.801 10 0 KKAERN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)Nc1ccc(F)cc1F ZINC000035775375 554073898 /nfs/dbraw/zinc/07/38/98/554073898.db2.gz GDGXLAXIPHGJCI-UHFFFAOYSA-N 0 0 503.590 6.193 10 0 KKAERN Cc1ccccc1[C@H]1c2ccsc2CCN1C(=O)CN(Cc1ccco1)C(=O)c1cccc2ccccc21 ZINC000035808747 554077269 /nfs/dbraw/zinc/07/72/69/554077269.db2.gz YCIXCYNGVWNAFA-HKBQPEDESA-N 0 0 520.654 6.619 10 0 KKAERN COc1ccccc1CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C1CC1 ZINC000035842749 554081695 /nfs/dbraw/zinc/08/16/95/554081695.db2.gz MMDDNPJDMSDXII-UHFFFAOYSA-N 0 0 523.721 6.710 10 0 KKAERN CCN(Cc1nn(-c2ccccc2)c2c1CN(Cc1cc(F)ccc1F)CC2)C(=O)c1ccc(F)cc1 ZINC000035887378 554088806 /nfs/dbraw/zinc/08/88/06/554088806.db2.gz IDQUEVJCNYQXRY-UHFFFAOYSA-N 0 0 504.556 5.510 10 0 KKAERN COc1ccc([C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c2c[nH]c3ccccc32)cc1OC ZINC000035888369 554089301 /nfs/dbraw/zinc/08/93/01/554089301.db2.gz CTCHEPRGETXAGS-QHCPKHFHSA-N 0 0 524.621 5.214 10 0 KKAERN Cc1cccc([C@H]2SCC(=O)N(CC(=O)NCc3ccco3)c3c2c(C(C)(C)C)nn3-c2cccc(C)c2C)c1 ZINC000098012406 554090588 /nfs/dbraw/zinc/09/05/88/554090588.db2.gz RVXAOWQBQAECDQ-GDLZYMKVSA-N 0 0 556.732 6.174 10 0 KKAERN CCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000098017164 554106599 /nfs/dbraw/zinc/10/65/99/554106599.db2.gz MIQITUABFKRVRX-UHFFFAOYSA-N 0 0 572.793 5.671 10 0 KKAERN O=C(Nc1ccc(N2CCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)cc1)Nc1ccccc1C(F)(F)F ZINC000098017447 554108183 /nfs/dbraw/zinc/10/81/83/554108183.db2.gz MEFBTPOMCNDVNB-UHFFFAOYSA-N 0 0 572.587 6.936 10 0 KKAERN Cc1cc(C)c(S(=O)(=O)N(CCc2csc3nc(-c4ccc5ccccc5c4)cn23)Cc2ccco2)c(C)c1 ZINC000098020085 554116606 /nfs/dbraw/zinc/11/66/06/554116606.db2.gz NVAVHCFCMDGDTB-UHFFFAOYSA-N 0 0 555.725 7.168 10 0 KKAERN C[C@@H](c1ccccc1)N(Cc1nc(C(=O)NCc2cccnc2)co1)Cc1cccc(Oc2ccccc2)c1 ZINC000036072159 554169607 /nfs/dbraw/zinc/16/96/07/554169607.db2.gz PYLLYKGKUAPYIN-DEOSSOPVSA-N 0 0 518.617 6.555 10 0 KKAERN CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)c1ccccc1 ZINC000036116130 554180599 /nfs/dbraw/zinc/18/05/99/554180599.db2.gz PORSUJBVUANNMQ-NLFFAJNJSA-N 0 0 511.087 6.156 10 0 KKAERN COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC ZINC000022463067 561759329 /nfs/dbraw/zinc/75/93/29/561759329.db2.gz BAQLUVXNKOTTHU-UHFFFAOYSA-N 0 0 598.165 5.833 10 0 in-man KKAERN NC(=O)[C@H]1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000022851772 561759610 /nfs/dbraw/zinc/75/96/10/561759610.db2.gz VWXFUOAKGNJSBI-AREMUKBSSA-N 0 0 575.487 5.294 10 0 in-man KKAERN CC(C)(C)OC(=O)N(C/C=C/Cl)c1cc(OCc2ccccc2)c2ccccc2c1I ZINC000100077948 554205109 /nfs/dbraw/zinc/20/51/09/554205109.db2.gz XMJUMEZIWUDVIO-NTEUORMPSA-N 0 0 549.836 7.517 10 0 KKAERN CC[C@@H](C)NC(=O)CN1c2c(c(C(C)(C)C)nn2-c2ccccc2Cl)[C@H](c2cccs2)SCC1=O ZINC000037425843 554245572 /nfs/dbraw/zinc/24/55/72/554245572.db2.gz UTUYKHMKANYDCG-MWTRTKDXSA-N 0 0 531.147 5.969 10 0 KKAERN CC(C)(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4ccccc4)co3)cc2[C@H]1c1cccc(F)c1 ZINC000037604434 554255908 /nfs/dbraw/zinc/25/59/08/554255908.db2.gz XSAOJHNMOWLIMK-MUUNZHRXSA-N 0 0 527.596 6.165 10 0 KKAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H](O)CN1CCOCC1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000059530756 554406758 /nfs/dbraw/zinc/40/67/58/554406758.db2.gz PDUVASMJZRPEOU-DXJNZMDBSA-N 0 0 501.689 5.827 10 0 KKAERN O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ncccn2)CN1Cc1cccc(Cl)c1 ZINC000100913603 554518815 /nfs/dbraw/zinc/51/88/15/554518815.db2.gz WMSHVTRZXFXTBB-LSYYVWMOSA-N 0 0 542.108 6.346 10 0 KKAERN COc1cccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)Nc2cccc(Cl)c2)c1 ZINC000101480923 554783787 /nfs/dbraw/zinc/78/37/87/554783787.db2.gz ZZLLPHNWHDQSIT-RUZDIDTESA-N 0 0 540.085 5.859 10 0 KKAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000101531924 554794704 /nfs/dbraw/zinc/79/47/04/554794704.db2.gz XKQZXCYAYRXFHJ-UHFFFAOYSA-N 0 0 540.067 5.160 10 0 KKAERN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1cc(C)ccc1C ZINC000101583140 554801198 /nfs/dbraw/zinc/80/11/98/554801198.db2.gz GWEUCPODXSNPHU-UHFFFAOYSA-N 0 0 535.556 6.322 10 0 KKAERN O=C(NCCc1ccccc1)c1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1N1CCc2ccccc2C1 ZINC000101715788 554832383 /nfs/dbraw/zinc/83/23/83/554832383.db2.gz SMDMYCFFUJMXHH-UHFFFAOYSA-N 0 0 544.482 6.781 10 0 KKAERN O=C(CN(Cc1ccco1)C(=O)c1ccc2c(c1)OCO2)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1Cl ZINC000102264457 554905147 /nfs/dbraw/zinc/90/51/47/554905147.db2.gz JAUWDDLLFLTIOY-HHHXNRCGSA-N 0 0 569.466 6.193 10 0 KKAERN COC(=O)c1sc(NC(=O)CSC2=N/C(=C/c3ccc(C)cc3)C(=O)N2c2ccccc2)c(C(=O)OC)c1C ZINC000102408535 554922842 /nfs/dbraw/zinc/92/28/42/554922842.db2.gz OGRVLVSQIBMVHY-XSFVSMFZSA-N 0 0 563.657 5.054 10 0 KKAERN Cc1nc(C(=O)N(CCCN2CCCC2=O)Cc2cc3ccc(F)cc3nc2-c2cccc(Cl)c2)cs1 ZINC000102517431 554948514 /nfs/dbraw/zinc/94/85/14/554948514.db2.gz FMOQDVHAGZXTTR-UHFFFAOYSA-N 0 0 537.060 6.114 10 0 KKAERN CC[C@@H](c1ccc(I)c(O)c1)[C@H](CC)c1ccc(I)c(O)c1 ZINC000027656697 561877698 /nfs/dbraw/zinc/87/76/98/561877698.db2.gz IFDBJFMTCFXUMA-OKILXGFUSA-N 0 0 522.164 5.994 10 0 KKAERN COc1ccc(S[C@H]2C[C@@H](C(=O)Nc3ccc4c(c3)Nc3ccccc3CC4)N(Cc3c(F)cccc3F)C2)cc1 ZINC000102701319 555013119 /nfs/dbraw/zinc/01/31/19/555013119.db2.gz YYLCKJMPPQQBND-IEWVHIKDSA-N 0 0 571.693 7.190 10 0 KKAERN Cc1cc2nc(-c3cccs3)cc(-c3nnc(SCc4cc(F)cc(C(F)(F)F)c4)n3C(C)C)c2cc1C ZINC000102786965 555067828 /nfs/dbraw/zinc/06/78/28/555067828.db2.gz LIYCNUNHDLIWEE-UHFFFAOYSA-N 0 0 556.654 8.870 10 0 KKAERN Cc1ccc([C@H]2c3ccsc3CCN2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@H](C)C2)cc1 ZINC000102840602 555081467 /nfs/dbraw/zinc/08/14/67/555081467.db2.gz DITAWFOPXQSSJS-HRFSGMKKSA-N 0 0 552.538 5.140 10 0 KKAERN O=C(c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1)N1CCC(Cc2ccccc2)CC1 ZINC000103134076 555303799 /nfs/dbraw/zinc/30/37/99/555303799.db2.gz CIMTXITVABQCNY-UHFFFAOYSA-N 0 0 581.679 7.598 10 0 KKAERN O=C(CN(C[C@H]1CCCO1)C(=O)c1ccc(F)cc1)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000103191627 555333631 /nfs/dbraw/zinc/33/36/31/555333631.db2.gz ROLMLMPSURNHEY-NOZRDPDXSA-N 0 0 543.060 5.367 10 0 KKAERN COCCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)S(=O)(=O)c1cccc2ccccc21 ZINC000103203666 555338532 /nfs/dbraw/zinc/33/85/32/555338532.db2.gz LUHCILSIXCPJAW-GDLZYMKVSA-N 0 0 534.703 5.103 10 0 KKAERN Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2CN2CCN(C(=O)COCc3ccccc3)CC2)cc1 ZINC000103373111 555368329 /nfs/dbraw/zinc/36/83/29/555368329.db2.gz OQYKJOPDOBGJKF-UHFFFAOYSA-N 0 0 565.117 6.491 10 0 KKAERN O=C(Nc1ccc2ccccc2c1)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)cc1 ZINC000103603076 555454399 /nfs/dbraw/zinc/45/43/99/555454399.db2.gz QYHMDRLBSKWPNM-UHFFFAOYSA-N 0 0 556.643 7.330 10 0 KKAERN O=C(Nc1ccc(Br)cc1)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000103603069 555454428 /nfs/dbraw/zinc/45/44/28/555454428.db2.gz VFYXLBUBTZOZIV-UHFFFAOYSA-N 0 0 614.315 6.549 10 0 KKAERN CCc1sc(N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(OC)cc2)nc1-c1ccc(OC(=O)c2ccccc2)cc1 ZINC000103622120 555456918 /nfs/dbraw/zinc/45/69/18/555456918.db2.gz VXWAPWGERMQDGE-HKBQPEDESA-N 0 0 589.717 7.965 10 0 KKAERN CCc1sc(N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)nc1-c1ccc(OC(=O)c2ccccc2)cc1 ZINC000103622085 555457008 /nfs/dbraw/zinc/45/70/08/555457008.db2.gz RPBWFZOYWBJGRT-HHHXNRCGSA-N 0 0 549.652 7.549 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CCN(C)C(C)=O)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028383390 561920556 /nfs/dbraw/zinc/92/05/56/561920556.db2.gz NKVCCDDWTPMTEH-UHFFFAOYSA-N 0 0 503.430 5.768 10 0 KKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(C(C)(C)C)cc4)c3)c2cc1OC ZINC000029134231 562003980 /nfs/dbraw/zinc/00/39/80/562003980.db2.gz GNDQXLLPZBCHBZ-UHFFFAOYSA-N 0 0 506.602 7.747 10 0 KKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4cccc(C(F)(F)F)c4)c3)c2cc1OC ZINC000029134270 562004057 /nfs/dbraw/zinc/00/40/57/562004057.db2.gz BHNVCIXSNFNBSW-UHFFFAOYSA-N 0 0 518.491 7.469 10 0 KKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@H](C)CCOc1ccc2c(c1)Nc1ccccc1N2 ZINC000004102269 560196662 /nfs/dbraw/zinc/19/66/62/560196662.db2.gz LNCNNIYZOUNGMU-ZXGAWIPVSA-N 0 0 540.836 11.818 10 0 in-vitro KKAERN COc1cc2c(cc1OCCCN1CCOCC1)nccc2Oc1ccc(-c2cnc(Nc3ccc(F)cc3)n(C)c2=O)nc1 ZINC000043202030 562646906 /nfs/dbraw/zinc/64/69/06/562646906.db2.gz UVNDVSUMHWZESZ-UHFFFAOYSA-N 0 0 612.662 5.175 10 0 KKAERN 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)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000044069605 562652079 /nfs/dbraw/zinc/65/20/79/562652079.db2.gz BXPBVHNXTDZAAM-GBVPUKILSA-N 0 0 546.836 8.892 10 0 KKAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccc(C(F)(F)F)cc2)C3=O)C1)N1CCCC[C@@H]1c1cccnc1 ZINC000049605507 562665977 /nfs/dbraw/zinc/66/59/77/562665977.db2.gz MFEUQEYSFONKRB-ZEQKJWHPSA-N 0 0 576.619 5.867 10 0 KKAERN Cc1cc(C(=O)N[C@@H]2CC(C)(C)Oc3nc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)cc32)[nH]n1 ZINC000049793637 562685053 /nfs/dbraw/zinc/68/50/53/562685053.db2.gz IDUFEEHNNASCMH-HSZRJFAPSA-N 0 0 541.866 7.440 10 0 in-vivo KKAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(Br)c4)nc3c2)c1F ZINC000096937597 562804294 /nfs/dbraw/zinc/80/42/94/562804294.db2.gz WFMYBODJPBDGBO-UHFFFAOYSA-N 0 0 550.385 5.070 10 0 KKAERN COc1ccc2sc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)nc2c1 ZINC000103291756 562824209 /nfs/dbraw/zinc/82/42/09/562824209.db2.gz CHPBCSAAGBLFKE-UHFFFAOYSA-N 0 0 543.240 6.196 10 0 KKAERN CNC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000653727799 562909209 /nfs/dbraw/zinc/90/92/09/562909209.db2.gz FZTVOWUXCQPIAY-YAKCEDKFSA-N 0 0 627.863 6.407 10 0 KKAERN O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1cc(Br)c(OCc2ccccc2)c(Br)c1 ZINC000104209848 571376991 /nfs/dbraw/zinc/37/69/91/571376991.db2.gz AURVZSRBRDEAAJ-HSZRJFAPSA-N 0 0 558.270 6.057 10 0 KKAERN COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccn2)c(OC)c1 ZINC000105523510 571407317 /nfs/dbraw/zinc/40/73/17/571407317.db2.gz UMGBPWZCCHVQAY-HKBQPEDESA-N 0 0 586.696 5.719 10 0 KKAERN O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1 ZINC000105800793 571408964 /nfs/dbraw/zinc/40/89/64/571408964.db2.gz FEBXGWBQZYNSFP-LJQANCHMSA-N 0 0 555.538 5.324 10 0 KKAERN O=C(c1cc(N2C(=O)c3ccccc3C2=O)cc(N2C(=O)c3ccccc3C2=O)c1)N(c1ccccc1)c1ccc2ccccc2c1 ZINC000109775731 571429994 /nfs/dbraw/zinc/42/99/94/571429994.db2.gz RHQJUZZOHUTTBK-UHFFFAOYSA-N 0 0 613.629 7.420 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5cccc(Cl)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920983 571446062 /nfs/dbraw/zinc/44/60/62/571446062.db2.gz QRDQXSNWNATDQX-MOTKLJEASA-N 0 0 525.217 9.907 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccccc5Cl)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920976 571446086 /nfs/dbraw/zinc/44/60/86/571446086.db2.gz KESXKGXHHQLNJU-DTORDVSGSA-N 0 0 525.217 9.907 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C56CC7CC(CC(C7)C5)C6)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921108 571446090 /nfs/dbraw/zinc/44/60/90/571446090.db2.gz TWQKFXYIPLCXKF-DINQSEEGSA-N 0 0 548.896 10.156 10 0 KKAERN COc1cc(COC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)cc(OC)c1OC ZINC000118921148 571446159 /nfs/dbraw/zinc/44/61/59/571446159.db2.gz CWFDOCQDCMPXOR-DDAODGTESA-N 0 0 624.903 10.166 10 0 KKAERN Cc1ccc(C(=O)OC[C@@H]2O[C@@H](n3cnc4c3ncn(C)c4=S)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000150347213 571460765 /nfs/dbraw/zinc/46/07/65/571460765.db2.gz DANWQZWOTBYLKC-YQOCYVMFSA-N 0 0 652.729 5.630 10 0 KKAERN N=C(O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000150350123 571461709 /nfs/dbraw/zinc/46/17/09/571461709.db2.gz KTHFOWIANASXOK-UCDCFHRCSA-N 0 0 740.976 6.609 10 0 KKAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2Cl)c2n1C(=O)[C@H](c1ccc(Cl)cc1Cl)SC=2C(=O)OCC ZINC000150438855 571497208 /nfs/dbraw/zinc/49/72/08/571497208.db2.gz CLQQUQVQFXUCMT-KAAOTHNJSA-N 0 0 642.388 6.269 10 0 KKAERN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@@]2(C)[C@@H](C=C[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000169682129 571557910 /nfs/dbraw/zinc/55/79/10/571557910.db2.gz PKKDIFDSSAHMMO-BSEKPOKQSA-N 0 0 589.858 5.213 10 0 KKAERN C[C@H]1[C@H](NC(=O)[C@@]2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)CCC[C@@H]1C ZINC000169691957 571558402 /nfs/dbraw/zinc/55/84/02/571558402.db2.gz FGTSIBGVNLBEHT-OEDDDKJZSA-N 0 0 506.828 5.241 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)([C@H](NCc1ccccc1)c1ccccc1)[C@H](NCc1ccccc1)c1ccccc1 ZINC000198721266 571568721 /nfs/dbraw/zinc/56/87/21/571568721.db2.gz RAPFOZGIGRNWEG-MOABGDIYSA-N 0 0 594.780 9.719 10 0 KKAERN Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)C(C)(C)O[S@](=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 ZINC000199102546 571569026 /nfs/dbraw/zinc/56/90/26/571569026.db2.gz YNSSKUIPVDEQPC-YSJGZBICSA-N 0 0 569.833 7.903 10 0 KKAERN O=C(c1ccccc1)[C@@H]1C[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@@H]12 ZINC000226860075 572143992 /nfs/dbraw/zinc/14/39/92/572143992.db2.gz MVQVFGLZNOIBDH-IDYPCJJGSA-N 0 0 506.605 7.118 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(C[C@H](O)CN1CCOCC1)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000407986899 572156403 /nfs/dbraw/zinc/15/64/03/572156403.db2.gz PDUVASMJZRPEOU-GIPQCGNUSA-N 0 0 501.689 5.827 10 0 KKAERN CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)c1cccc2c1OCO2 ZINC000407986878 572156482 /nfs/dbraw/zinc/15/64/82/572156482.db2.gz OLVSZADYJVTJMU-MKRXAJJWSA-N 0 0 508.636 7.554 10 0 KKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000242548087 572198309 /nfs/dbraw/zinc/19/83/09/572198309.db2.gz LCAHELMWRAYAAV-WKYPQMTMSA-N 0 0 533.794 5.838 10 0 KKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)NC(CO)(CO)CO)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000242548084 572198312 /nfs/dbraw/zinc/19/83/12/572198312.db2.gz LCAHELMWRAYAAV-CSKMRKIMSA-N 0 0 533.794 5.838 10 0 KKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C5(C)COC(c6ccccc6)OC5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000242723128 572199356 /nfs/dbraw/zinc/19/93/56/572199356.db2.gz YDRTYBGGZODHJY-WFVJSDEVSA-N 0 0 590.889 9.692 10 0 KKAERN O=C(c1ccccc1)[C@@H]1[C@H](c2ccccc2)C[C@](O)(c2ccccc2)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000252503473 572261903 /nfs/dbraw/zinc/26/19/03/572261903.db2.gz VCWUDVRHYBNGTF-XWBORXCHSA-N 0 0 536.671 7.844 10 0 KKAERN CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc31)n2[C@H]1CC[C@H](O)CC1 ZINC000253387931 572282886 /nfs/dbraw/zinc/28/28/86/572282886.db2.gz QZMAOGLWCNTFCG-YHBQERECSA-N 0 0 620.676 7.474 10 0 KKAERN O=C1[C@@H]2C=C[C@@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]4C=C[C@@H](C(=O)N1c1cccc(Cl)c1Cl)C2C34 ZINC000253495959 572291639 /nfs/dbraw/zinc/29/16/39/572291639.db2.gz XJOOMTPKZJFECZ-OMYGPWFMSA-N 0 0 562.236 5.584 10 0 KKAERN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H](OC(C)=O)[C@H](C)[C@@H]1C)OCO3 ZINC000086021640 291884775 /nfs/dbraw/zinc/88/47/75/291884775.db2.gz FQQZCBOAWFUZLZ-DZFBDCSOSA-N 0 0 540.565 5.269 10 0 biogenic KKAERN COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)[C@H](OC(=O)c1ccccc1)[C@@H](C)[C@@H](C)C3)OCO2 ZINC000015262651 291966970 /nfs/dbraw/zinc/96/69/70/291966970.db2.gz MBGKPRSARHEFAG-CCHLGUQTSA-N 0 0 504.535 5.555 10 0 biogenic,in-vitro KKAERN COc1cc(/C=C/c2cc3c(c(O)c2)[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)c(OC)c2)O3)ccc1O ZINC000031167300 291967644 /nfs/dbraw/zinc/96/76/44/291967644.db2.gz MHMRULDHUIFSEU-MGWLWFDXSA-N 0 0 514.530 5.668 10 0 KKAERN COc1cc([C@H](O)[C@H](COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O ZINC000049888878 291974871 /nfs/dbraw/zinc/97/48/71/291974871.db2.gz IKHAPHPJWABCCU-CZHAWXBGSA-N 0 0 698.721 5.837 10 0 KKAERN COc1ccc(CN(CCc2ccc(OC)c(OC)c2)Cc2nc(C(=O)N[C@H](C)c3ccccc3)cs2)cc1 ZINC000000700485 551529153 /nfs/dbraw/zinc/52/91/53/551529153.db2.gz RPWXJIMCCJUMTO-JOCHJYFZSA-N 0 0 545.705 5.905 10 0 KKAERN COC(=O)c1ccc(CSc2ccc(Oc3ccc(SCc4ccc(C(=O)OC)cc4)cc3)cc2)cc1 ZINC000003143061 552295793 /nfs/dbraw/zinc/29/57/93/552295793.db2.gz MSQXPYJGVKKYHG-UHFFFAOYSA-N 0 0 530.667 7.637 10 0 KKAERN CC1(C)[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H]1CNC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000003171930 552299353 /nfs/dbraw/zinc/29/93/53/552299353.db2.gz QAKIEULTUAVISD-ADLMAVQZSA-N 0 0 504.245 6.658 10 0 KKAERN CCOC(=O)c1cc(NCCO[C@@H]2c3ccsc3SCc3ccccc32)c2c(Cl)cc(Cl)cc2n1 ZINC000008385775 552991363 /nfs/dbraw/zinc/99/13/63/552991363.db2.gz VGIBSRIDLRSNLW-DEOSSOPVSA-N 0 0 545.513 7.604 10 0 KKAERN CC(=O)N(Cc1ccc(C(F)(F)F)cc1)[C@@]1(C(=O)Nc2ccc(N3CCOCC3)cc2)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008695999 553125079 /nfs/dbraw/zinc/12/50/79/553125079.db2.gz CEDDDVJTXMUHTB-COTCUIFISA-N 0 0 605.701 6.483 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)Cc2cccnc2)C1(C)C ZINC000008696011 553125335 /nfs/dbraw/zinc/12/53/35/553125335.db2.gz RCTPRVZLUWUHPW-FOFCAXIXSA-N 0 0 538.736 6.115 10 0 KKAERN Cc1cc(C)c(NC(=O)[C@@]2(N(Cc3ccco3)C(=O)CN3C(=O)c4ccccc4C3=O)CC[C@@H]3Cc4ccccc4C[C@H]3C2)c(C)c1 ZINC000008748897 553134702 /nfs/dbraw/zinc/13/47/02/553134702.db2.gz QDPMOFUCAIGXIZ-MCXNGHLASA-N 0 0 629.757 6.422 10 0 KKAERN COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(C)cc2Cl)[C@H]1c1cn(C)c2ccccc12 ZINC000009561111 553280985 /nfs/dbraw/zinc/28/09/85/553280985.db2.gz ASPDJBQOWWWEIC-RRPNLBNLSA-N 0 0 502.014 5.706 10 0 KKAERN COC(=O)c1ccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)cc1 ZINC000012247141 553355195 /nfs/dbraw/zinc/35/51/95/553355195.db2.gz PPWHHNXKFAYPQS-GGAORHGYSA-N 0 0 518.664 5.160 10 0 KKAERN CCC(CC)C(=O)N(Cc1cc2cc(OC)c(OC)cc2nc1-c1cccc(OC)c1)C[C@H]1CCCO1 ZINC000014975920 553523167 /nfs/dbraw/zinc/52/31/67/553523167.db2.gz MCURUXCXNMSJIY-RUZDIDTESA-N 0 0 506.643 5.871 10 0 KKAERN Cc1[nH]c2ccccc2c1[C@H]1[C@H](CC(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)Cc2cccnc2)C1(C)C ZINC000016949565 553584659 /nfs/dbraw/zinc/58/46/59/553584659.db2.gz RCTPRVZLUWUHPW-QLKJTYHZSA-N 0 0 538.736 6.115 10 0 KKAERN O=C(c1ccccc1)[C@@H]1C[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C(c3ccc4ccccc4n3)[C@H]12 ZINC000018193203 553608412 /nfs/dbraw/zinc/60/84/12/553608412.db2.gz MVQVFGLZNOIBDH-ZSUPJWAMSA-N 0 0 506.605 7.118 10 0 KKAERN C[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000072132648 553643723 /nfs/dbraw/zinc/64/37/23/553643723.db2.gz RLJCRSFLYYQNAK-QOBCYCNESA-N 0 0 580.589 5.265 10 0 in-vitro KKAERN CCOc1ccc(N2C(=O)N[C@H]3c4cccc(OC)c4O[C@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 ZINC000072333207 553650314 /nfs/dbraw/zinc/65/03/14/553650314.db2.gz MVRFCDPNCRKLPQ-IALVYGIMSA-N 0 0 501.583 5.345 10 0 KKAERN CC(C)(C)OC(=O)N(CCOc1ccccc1OCCN(Cc1ccccc1)C(=O)OC(C)(C)C)Cc1ccccc1 ZINC000077272243 553656938 /nfs/dbraw/zinc/65/69/38/553656938.db2.gz IFSMNKWIKXJKSP-UHFFFAOYSA-N 0 0 576.734 7.319 10 0 in-vitro KKAERN CC(C)CCOc1ccc(CNC(=O)CCSc2nc3sc4c(c3c(N)n2)CC(C)(C)OC4)cc1 ZINC000020468566 553657323 /nfs/dbraw/zinc/65/73/23/553657323.db2.gz QELZQLLTWMWRLN-UHFFFAOYSA-N 0 0 514.717 5.348 10 0 KKAERN CC(=O)O[C@@H]1CC[C@]23CO[C@H](C[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1 ZINC000077284888 553657840 /nfs/dbraw/zinc/65/78/40/553657840.db2.gz YEACHZHDRMYMDK-WJIQIBEWSA-N 0 0 523.596 7.546 10 0 in-vitro KKAERN COC(=O)[C@H]1O[C@@H](Oc2c(C(C)C)cccc2C(C)C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000077319644 553664831 /nfs/dbraw/zinc/66/48/31/553664831.db2.gz GARPNTFZHJDPML-HUWDLILZSA-N 0 0 680.750 6.887 10 0 in-vitro KKAERN CCCCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)NCc4ccccc4)sc3c2)cc1 ZINC000020594762 553676978 /nfs/dbraw/zinc/67/69/78/553676978.db2.gz GZRXTKFCISWOIC-UHFFFAOYSA-N 0 0 505.665 6.136 10 0 KKAERN CC[C@@H](C)NC(=O)c1cccc(CSc2nnc(-c3cccnc3)n2-c2cccc(C(F)(F)F)c2)c1 ZINC000085410448 553680237 /nfs/dbraw/zinc/68/02/37/553680237.db2.gz HMPACUOVMGEYKI-QGZVFWFLSA-N 0 0 511.573 6.169 10 0 KKAERN CC1=C2CC[C@@H](C)CC23[C@H]2C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@@H]2C1[C@@H]1C(=O)N(Cc2ccc(Cl)cc2)C(=O)[C@@H]13 ZINC000095719264 553709827 /nfs/dbraw/zinc/70/98/27/553709827.db2.gz UWJPLEQJYVJJTL-HVNMEGSPSA-N 0 0 577.508 5.662 10 0 KKAERN CC1=C2CC[C@H](C)CC23[C@H]2C(=O)N(Cc4ccc(Cl)cc4)C(=O)[C@@H]2C1[C@@H]1C(=O)N(Cc2ccc(Cl)cc2)C(=O)[C@@H]13 ZINC000095719265 553709829 /nfs/dbraw/zinc/70/98/29/553709829.db2.gz UWJPLEQJYVJJTL-QZTGBCOASA-N 0 0 577.508 5.662 10 0 KKAERN c1nc2c(nc(Oc3ccc4ccccc4c3)nc2Nc2ccc(N3CCOCC3)cc2)n1C1CCCCC1 ZINC000022066163 553725549 /nfs/dbraw/zinc/72/55/49/553725549.db2.gz UWBUELXPWCYFFP-UHFFFAOYSA-N 0 0 520.637 6.857 10 0 in-vitro KKAERN COc1ccc(CCn2c(=O)c3cc(Br)ccc3nc2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000097940607 553766788 /nfs/dbraw/zinc/76/67/88/553766788.db2.gz VMACOUXXHNJSJE-UHFFFAOYSA-N 0 0 525.399 5.103 10 0 KKAERN Fc1ccc(CSc2nnc(-c3cc(-c4ccccc4)nc4ccccc43)n2C[C@H]2CCCO2)cc1F ZINC000025165454 553804539 /nfs/dbraw/zinc/80/45/39/553804539.db2.gz FVDHVMUVUOZFIV-OAQYLSRUSA-N 0 0 514.601 6.910 10 0 KKAERN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc(CCc2ccc(C(=O)O[C@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)cc1 ZINC000027439483 553825618 /nfs/dbraw/zinc/82/56/18/553825618.db2.gz IEZCNUHOPMMWJB-MNTFVDPKSA-N 0 0 546.792 8.707 10 0 KKAERN COc1cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(CNC(=O)N(C)O)c1OCCSc1ccc(Cl)cc1 ZINC000003944216 561689769 /nfs/dbraw/zinc/68/97/69/561689769.db2.gz LZVBMKDVEPGGFK-DQEYMECFSA-N 0 0 633.163 6.669 10 0 investigational KKAERN CCc1ccccc1NC(=O)Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000032951176 553880229 /nfs/dbraw/zinc/88/02/29/553880229.db2.gz MRKQYRYCSUVZNO-UHFFFAOYSA-N 0 0 506.052 6.567 10 0 KKAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000033356142 553939528 /nfs/dbraw/zinc/93/95/28/553939528.db2.gz BYCDEVXWBJDLJT-SSEXGKCCSA-N 0 0 671.057 5.499 10 0 KKAERN CC(C)N(C(=O)CSC1=N[C@H](c2ccc(F)cc2)C2=C(N1)C(=Cc1ccc(F)cc1)CCC2)c1ccccc1 ZINC000097970831 553958650 /nfs/dbraw/zinc/95/86/50/553958650.db2.gz HSARBTYRCNKWEQ-LPLIBWRKSA-N 0 0 543.683 7.662 10 0 KKAERN C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C ZINC000033836524 553974837 /nfs/dbraw/zinc/97/48/37/553974837.db2.gz UZHDGDDPOPDJGM-UBAANNQESA-N 0 0 514.659 6.138 10 0 in-vitro KKAERN COc1cccc(C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2csc(COc3ccc(C(C)C)cc3)n2)c1 ZINC000034905630 554025970 /nfs/dbraw/zinc/02/59/70/554025970.db2.gz VXCZBUHFOAUKOO-ZEQRLZLVSA-N 0 0 507.656 5.325 10 0 KKAERN O=C(c1cc(Cl)cc(Cl)c1)N(CCN1C(=O)c2cccc3c(Br)ccc(c32)C1=O)c1ccccc1 ZINC000097996991 554039310 /nfs/dbraw/zinc/03/93/10/554039310.db2.gz FTVHCPGITOCGLA-UHFFFAOYSA-N 0 0 568.254 6.852 10 0 KKAERN O=C(CN(C(=O)NC1CCCCC1)C1CC1)N1c2ccccc2-n2cccc2[C@@H]1c1cccc(Cl)c1 ZINC000035707149 554064940 /nfs/dbraw/zinc/06/49/40/554064940.db2.gz ABVIPNOKTPVIPM-NDEPHWFRSA-N 0 0 503.046 6.073 10 0 KKAERN O=C(CN(Cc1ccccc1)C(=O)c1cccs1)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000035743673 554069791 /nfs/dbraw/zinc/06/97/91/554069791.db2.gz XQMMMRWGZKGIFG-JOCHJYFZSA-N 0 0 521.042 5.848 10 0 KKAERN COCCOc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1 ZINC000035777600 554074354 /nfs/dbraw/zinc/07/43/54/554074354.db2.gz CPCRWOMHCCJLCD-FRKPEAEDSA-N 0 0 508.500 5.630 10 0 KKAERN COc1ccc(NCCNC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(C)c2)cc1 ZINC000014971378 561751189 /nfs/dbraw/zinc/75/11/89/561751189.db2.gz JIGWIVHIAMISDT-PMERELPUSA-N 0 0 507.634 5.240 10 0 KKAERN COCCCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(=O)c1ccccc1C ZINC000036120006 554188392 /nfs/dbraw/zinc/18/83/92/554188392.db2.gz UGGHWYGWMQWFIQ-SANMLTNESA-N 0 0 506.668 5.049 10 0 KKAERN CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C(=O)c1ccc(C)cc1 ZINC000036121156 554190770 /nfs/dbraw/zinc/19/07/70/554190770.db2.gz RGKRINPUUHJLHE-RXFWQSSRSA-N 0 0 508.659 5.889 10 0 KKAERN NS(=O)(=O)c1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2cccc3ccccc32)cc1 ZINC000100053679 554195667 /nfs/dbraw/zinc/19/56/67/554195667.db2.gz NVRBVPSTBUYUDV-FVDSYPCUSA-N 0 0 526.108 6.207 10 0 KKAERN O=C(Cc1ccccc1)Nc1cccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2C(=O)NCc2ccccc2)c1 ZINC000036218607 554208048 /nfs/dbraw/zinc/20/80/48/554208048.db2.gz CZWNQGQVSWJAKE-IHLOFXLRSA-N 0 0 519.601 5.246 10 0 KKAERN CC(C)CCNC(=O)[C@H]1[C@H](c2ccc(NC(=O)c3cccs3)cc2)OC(=O)N1Cc1cccc(F)c1 ZINC000036220920 554209521 /nfs/dbraw/zinc/20/95/21/554209521.db2.gz VMDZMXBBPLSRJW-RPWUZVMVSA-N 0 0 509.603 5.364 10 0 KKAERN COCOC[C@@](C)(O)c1ccccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000038601567 554275135 /nfs/dbraw/zinc/27/51/35/554275135.db2.gz LLPRPJKYUMHMNX-MPWCVWLPSA-N 0 0 518.053 6.553 10 0 in-vitro KKAERN c1ccc(C2=C(c3ccccc3)SC(=C3SC(c4ccccc4)=C(c4ccccc4)S3)S2)cc1 ZINC000048533264 554322000 /nfs/dbraw/zinc/32/20/00/554322000.db2.gz RYRJVWGOWMVIDR-UHFFFAOYSA-N 0 0 508.758 10.125 10 0 KKAERN COCCCOc1ccnc(CSc2nc3ccccc3n2Cc2nccc(OCCCOC)c2C)c1C ZINC000059025052 554371767 /nfs/dbraw/zinc/37/17/67/554371767.db2.gz YULGRACUPORTPS-UHFFFAOYSA-N 0 0 536.698 5.614 10 0 in-vitro KKAERN Nc1ccccc1SCSc1ccccc1NCNc1ccccc1SCSc1ccccc1N ZINC000100457556 554396926 /nfs/dbraw/zinc/39/69/26/554396926.db2.gz OWXIREOFSQQJKK-UHFFFAOYSA-N 0 0 536.817 8.016 10 0 KKAERN CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000059874103 554456553 /nfs/dbraw/zinc/45/65/53/554456553.db2.gz IXEBJCKOMVGYKP-HPRFQDQJSA-N 0 0 554.683 6.331 10 0 in-vitro KKAERN Cc1cc(C)nc(SCc2c(C)c(CSc3nc(C)cc(C)n3)c(C)c(CSc3nc(C)cc(C)n3)c2C)n1 ZINC000101025939 554563866 /nfs/dbraw/zinc/56/38/66/554563866.db2.gz SPLBBUKFSIZUMD-UHFFFAOYSA-N 0 0 576.861 7.709 10 0 KKAERN COc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)Nc2cccc(Cl)c2)c1 ZINC000101480925 554783730 /nfs/dbraw/zinc/78/37/30/554783730.db2.gz ZZLLPHNWHDQSIT-VWLOTQADSA-N 0 0 540.085 5.859 10 0 KKAERN COc1ccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)Cc3ccccc3)cc2)c(OC)c1 ZINC000101869042 554845435 /nfs/dbraw/zinc/84/54/35/554845435.db2.gz CRCDXAUHKPRHRL-UHFFFAOYSA-N 0 0 547.611 6.330 10 0 KKAERN COc1ccc(-c2cc(C(=O)N3CCC(n4c5ccccc5[nH]c4=O)CC3)nc3c(-c4ccccc4)c(C)nn32)cc1 ZINC000102171001 554891479 /nfs/dbraw/zinc/89/14/79/554891479.db2.gz DBQIMKFUYKDLHP-UHFFFAOYSA-N 0 0 558.642 5.501 10 0 KKAERN CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)N3CCc4ccccc4C3)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000102239158 554902285 /nfs/dbraw/zinc/90/22/85/554902285.db2.gz AUTDEXKFQZRVOL-BHDXBOSCSA-N 0 0 578.713 5.661 10 0 KKAERN COc1ccc2c(c1)C(N1CCN(C(=O)c3ccc4c(c3)OCO4)[C@@H](C)C1)=Nc1cc(C(F)(F)F)ccc1O2 ZINC000102603371 554978173 /nfs/dbraw/zinc/97/81/73/554978173.db2.gz KGVSTNFATNMEST-INIZCTEOSA-N 0 0 539.510 5.473 10 0 KKAERN O=C(CN1CCc2sccc2[C@H]1c1ccc(Cl)cc1)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000102840760 555081498 /nfs/dbraw/zinc/08/14/98/555081498.db2.gz BGGDUBNALOAPPM-AREMUKBSSA-N 0 0 562.057 5.743 10 0 KKAERN CC[C@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000102854421 555086799 /nfs/dbraw/zinc/08/67/99/555086799.db2.gz XPMSLBMGBOTRSR-SFHVURJKSA-N 0 0 557.540 6.521 10 0 KKAERN O=C(NCCc1ccccn1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2cccc(C(F)(F)F)c2)n1 ZINC000103044477 555227489 /nfs/dbraw/zinc/22/74/89/555227489.db2.gz NUYXFQGVNFIQBF-UHFFFAOYSA-N 0 0 547.581 5.787 10 0 KKAERN Cc1cccc(CN(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H](NC(=O)C3CCN(C(=O)C4CCC4)CC3)CC2)c1 ZINC000103057327 555238435 /nfs/dbraw/zinc/23/84/35/555238435.db2.gz UEHBQSYAEGFNKR-ISILISOKSA-N 0 0 533.688 5.243 10 0 KKAERN COCCCNC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2cccc(C(F)(F)F)c2)n1 ZINC000103100656 555278232 /nfs/dbraw/zinc/27/82/32/555278232.db2.gz GZPONGUSZTXBSL-UHFFFAOYSA-N 0 0 547.628 5.392 10 0 KKAERN O=C(Nc1cccc([C@@H]2OC(=O)N(Cc3cccc(Cl)c3)[C@H]2C(=O)Nc2ccccc2)c1)c1ccc(F)cc1 ZINC000103161372 555321159 /nfs/dbraw/zinc/32/11/59/555321159.db2.gz KTVZYEZPJCCOJB-SXOMAYOGSA-N 0 0 543.982 6.432 10 0 KKAERN Cc1nc(-c2ccc(Cl)cc2)nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1Cc1ccccc1 ZINC000103190954 555333323 /nfs/dbraw/zinc/33/33/23/555333323.db2.gz UILYRRJSNZUGNJ-UHFFFAOYSA-N 0 0 566.027 7.069 10 0 KKAERN CC(C)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(F)cc1)C(=O)C(c1ccccc1)c1ccccc1 ZINC000103199108 555336040 /nfs/dbraw/zinc/33/60/40/555336040.db2.gz QEHMVUITEGOBMZ-PGUFJCEWSA-N 0 0 557.669 7.122 10 0 KKAERN O=C(c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccccc2F)n1)N(CCc1ccccc1)Cc1ccccc1 ZINC000103200762 555337226 /nfs/dbraw/zinc/33/72/26/555337226.db2.gz NHOVMBNFEGCEIJ-UHFFFAOYSA-N 0 0 617.712 8.389 10 0 KKAERN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(Br)c1 ZINC000103219417 555340719 /nfs/dbraw/zinc/34/07/19/555340719.db2.gz UYFPSMOIVNVUSZ-HXUWFJFHSA-N 0 0 541.858 5.601 10 0 KKAERN O=C(Cc1ccc(F)cc1)N(CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Cl)cc2)no1)Cc1ccccc1 ZINC000103386666 555374324 /nfs/dbraw/zinc/37/43/24/555374324.db2.gz KCGIGIQJLGINRW-SANMLTNESA-N 0 0 547.030 5.854 10 0 KKAERN O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000103398483 555385292 /nfs/dbraw/zinc/38/52/92/555385292.db2.gz GULRMENFILRPDU-UHFFFAOYSA-N 0 0 582.726 6.529 10 0 KKAERN Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(CN4CCN(C(=O)Nc5ccc(C(C)C)cc5)CC4)n3c2)c1 ZINC000103427508 555408955 /nfs/dbraw/zinc/40/89/55/555408955.db2.gz QBJAFHLGZJTIMF-UHFFFAOYSA-N 0 0 557.742 7.758 10 0 KKAERN Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)c(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000103430876 555412857 /nfs/dbraw/zinc/41/28/57/555412857.db2.gz MPAJJXRIHDIXHN-UHFFFAOYSA-N 0 0 554.588 5.530 10 0 KKAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000103531258 555431557 /nfs/dbraw/zinc/43/15/57/555431557.db2.gz BFLSTCAWVPJMKX-CINCIDGWSA-N 0 0 609.929 5.360 10 0 KKAERN Cc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc(=O)c3c2NCN([C@@H](C)c2ccccc2)C3)c1C ZINC000103590938 555452467 /nfs/dbraw/zinc/45/24/67/555452467.db2.gz HZFJQAQKBQBEEG-NRFANRHFSA-N 0 0 543.668 5.665 10 0 KKAERN CCN(CC)c1ccc(NC(=O)c2c(CCC3CCOCC3)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028392580 561922523 /nfs/dbraw/zinc/92/25/23/561922523.db2.gz GFOTXOBTTSHXLY-UHFFFAOYSA-N 0 0 516.469 7.106 10 0 KKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4cc(Cl)cc(Cl)c4)c3)c2cc1OC ZINC000029134185 562003940 /nfs/dbraw/zinc/00/39/40/562003940.db2.gz BKAAQZGABWDEOR-UHFFFAOYSA-N 0 0 519.384 7.757 10 0 KKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OC ZINC000029134181 562003975 /nfs/dbraw/zinc/00/39/75/562003975.db2.gz VRCIHFWWWZMRPH-UHFFFAOYSA-N 0 0 552.936 8.122 10 0 KKAERN CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(-c3ccccc3)nnc2[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000064527459 562706939 /nfs/dbraw/zinc/70/69/39/562706939.db2.gz UBNMGTSDHSQBEL-PMERELPUSA-N 0 0 594.719 6.526 10 0 investigational KKAERN CC(C)(O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 ZINC000073196340 562735116 /nfs/dbraw/zinc/73/51/16/562735116.db2.gz BWWLZGAQCJRAGF-UHFFFAOYSA-N 0 0 533.938 5.527 10 0 KKAERN CCOC(=O)C=C(NC(=O)Nc1ccc(Cl)cc1Cl)NN(C)c1ncc(C(F)(F)F)cc1Cl ZINC000102677451 562813269 /nfs/dbraw/zinc/81/32/69/562813269.db2.gz HXKDPAQVHOEUNL-NVNXTCNLSA-N 0 0 526.730 5.228 10 0 KKAERN CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(Cl)cc3Cl)c2)c(Cl)c1 ZINC000103246667 562819965 /nfs/dbraw/zinc/81/99/65/562819965.db2.gz RJDDXAGPQLUOOT-UHFFFAOYSA-N 0 0 532.232 6.208 10 0 KKAERN COc1cc(Br)c(/C=C2\SC(=O)N([C@H](C(=O)C3CC3)c3ccccc3F)C2=O)cc1O ZINC000103264249 562821954 /nfs/dbraw/zinc/82/19/54/562821954.db2.gz OIOPMQUIMSOHQZ-MAYQHFBPSA-N 0 0 506.349 5.059 10 0 KKAERN COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)c[nH]c-2n1 ZINC000166672512 562850475 /nfs/dbraw/zinc/85/04/75/562850475.db2.gz PGQWALGGBUYLQF-UHFFFAOYSA-N 0 0 562.552 6.035 10 0 KKAERN COc1ccc([C@H]2CC(c3c(=O)[nH]c4ccc(Br)cc4c3-c3ccccc3)=NN2C(=O)c2ccco2)cc1 ZINC000105339071 571403353 /nfs/dbraw/zinc/40/33/53/571403353.db2.gz BKTANTROTDCLIN-RUZDIDTESA-N 0 0 568.427 6.551 10 0 KKAERN CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC=C(c5ccccc5)c5ccccc5)[C@@]4(C)[C@@H](OC(C)=O)C[C@@H]32)C1 ZINC000118914094 571443731 /nfs/dbraw/zinc/44/37/31/571443731.db2.gz PXGXVJQZVLXWGR-RYGNUFHCSA-N 0 0 596.852 9.277 10 0 in-vitro KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C)(C)Br)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920958 571445954 /nfs/dbraw/zinc/44/59/54/571445954.db2.gz UQWIAMMHLWDTPY-WFPXCOHCSA-N 0 0 535.651 9.113 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)[C@@H](C)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921095 571446041 /nfs/dbraw/zinc/44/60/41/571446041.db2.gz UXAMHORJWKNWPU-DBZCWKARSA-N 0 0 550.893 10.124 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)Oc5ccc(F)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921120 571446052 /nfs/dbraw/zinc/44/60/52/571446052.db2.gz PAWYMVFFEWDGMI-VTVUIIHSSA-N 0 0 524.761 9.751 10 0 KKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)C5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921024 571446061 /nfs/dbraw/zinc/44/60/61/571446061.db2.gz JKUPOCUMJTXCDM-VUARJUAMSA-N 0 0 512.888 10.237 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)Oc5cccc(Cl)c5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921110 571446084 /nfs/dbraw/zinc/44/60/84/571446084.db2.gz BWDHJMMHZUYTAB-LSGSBYTISA-N 0 0 541.216 10.265 10 0 KKAERN CC[C@H](Oc1ccccc1)C(=O)S[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921127 571446139 /nfs/dbraw/zinc/44/61/39/571446139.db2.gz YEWJETVSCUWSGT-QJTAFSEFSA-N 0 0 564.920 10.514 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)Oc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921167 571446158 /nfs/dbraw/zinc/44/61/58/571446158.db2.gz RMTOZRKEZPPZRR-JYVSYNMJSA-N 0 0 506.771 9.612 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)CC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921179 571446164 /nfs/dbraw/zinc/44/61/64/571446164.db2.gz ZOGSCRQVZDMYME-BLFUXTPVSA-N 0 0 526.915 10.627 10 0 KKAERN CC[C@H](C)CC(=O)S[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921130 571446188 /nfs/dbraw/zinc/44/61/88/571446188.db2.gz BWCOPJCPHSJBGZ-BQILCVLQSA-N 0 0 500.877 10.092 10 0 KKAERN COc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(OC)cc4C)cc3)cc2)c(C)c1 ZINC000142479988 571456105 /nfs/dbraw/zinc/45/61/05/571456105.db2.gz HACXFZALVVMGPO-UHFFFAOYSA-N 0 0 576.740 10.927 10 0 KKAERN CC1(C)c2ccccc2-c2ccc(-c3nc(Cl)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21 ZINC000147976506 571456958 /nfs/dbraw/zinc/45/69/58/571456958.db2.gz CWUDDQHIVQUKTC-UHFFFAOYSA-N 0 0 500.045 8.472 10 0 KKAERN Cc1ccc2nc(-c3ccc(NC(=O)Cn4c5ccc(Cl)cc5c(-c5ccccc5)c(Sc5nc6ccccc6o5)c4=O)cc3)sc2c1 ZINC000150345619 571460006 /nfs/dbraw/zinc/46/00/06/571460006.db2.gz SAPHTSWBYKDMHZ-UHFFFAOYSA-N 0 0 685.230 9.838 10 0 KKAERN Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3cnc4c3ncn(C)c4=S)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1 ZINC000150347211 571460742 /nfs/dbraw/zinc/46/07/42/571460742.db2.gz DANWQZWOTBYLKC-BTURHGITSA-N 0 0 652.729 5.630 10 0 KKAERN CCCC[NH+](CCCC)C[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1 ZINC000150348818 571461275 /nfs/dbraw/zinc/46/12/75/571461275.db2.gz YYRVPOHAOANQSD-QFZZYBNSSA-N 0 0 705.075 7.068 10 0 in-vitro KKAERN CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(Sc2ccc(Br)cc2)c(C(=O)NCc2ccccc2Cl)c1 ZINC000150428591 571492137 /nfs/dbraw/zinc/49/21/37/571492137.db2.gz VLYLPTLBRWHSQH-UHFFFAOYSA-N 0 0 630.029 7.707 10 0 KKAERN CCOC(=O)C1=c2/c(=C/c3cccc(Br)c3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2cccc(Br)c2)S1 ZINC000150439729 571497592 /nfs/dbraw/zinc/49/75/92/571497592.db2.gz WRHGBOQECPXRAF-DIXABZHVSA-N 0 0 702.446 5.057 10 0 KKAERN CC(=O)N1CCN(C[C@H](O)C[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1 ZINC000407987050 572156261 /nfs/dbraw/zinc/15/62/61/572156261.db2.gz WOJXCOPRZJDAKW-ALRPQQHQSA-N 0 0 542.742 5.659 10 0 KKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)C5(C)COC(c6ccccc6)OC5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000242723127 572199358 /nfs/dbraw/zinc/19/93/58/572199358.db2.gz YDRTYBGGZODHJY-UXCSMMQNSA-N 0 0 590.889 9.692 10 0 KKAERN COc1ccc(C(=O)c2c3c(c4ccccn42)-c2nc4ccccc4n2[C@H](c2ccc(Cl)cc2)N3)cc1 ZINC000257173559 572305815 /nfs/dbraw/zinc/30/58/15/572305815.db2.gz QRIXRQGGHXLZRI-GDLZYMKVSA-N 0 0 504.977 6.821 10 0 KKAERN CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[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]32)C1 ZINC000257362237 572322283 /nfs/dbraw/zinc/32/22/83/572322283.db2.gz VMOZFSWFUBLCNN-YVNDEMTJSA-N 0 0 512.775 7.845 10 0 KKAERN