smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(CC=C(C)C)cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1CC=C(C)C ZINC000000689728 291293597 /nfs/dbraw/zinc/29/35/97/291293597.db2.gz JHEBMTRMMJXPTM-HSZRJFAPSA-N 0 0 422.521 5.830 10 0 biogenic,in-vitro HKAERN C[C@H]1[C@H](C)Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2[C@H]1O)OC(C)(C)C=C3 ZINC000000834478 291295872 /nfs/dbraw/zinc/29/58/72/291295872.db2.gz BXENDTPSKAICGV-RXSFTSLZSA-N 0 0 404.462 5.095 10 0 biogenic,in-vitro HKAERN Cc1ccc(C)c(-c2cnc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)s2)c1 ZINC000000973402 557128153 /nfs/dbraw/zinc/12/81/53/557128153.db2.gz VGSIYYXNPBWKOL-UHFFFAOYSA-N 0 0 412.514 5.910 10 0 HKAERN Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccccc1 ZINC000001029640 557146198 /nfs/dbraw/zinc/14/61/98/557146198.db2.gz IPKORDUMUWDMBC-UHFFFAOYSA-N 0 0 424.220 5.121 10 0 HKAERN Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1ccccc1 ZINC000001029644 557146251 /nfs/dbraw/zinc/14/62/51/557146251.db2.gz XVGUXCKDOREBMO-UHFFFAOYSA-N 0 0 413.321 5.377 10 0 HKAERN CC[C@@H](C)c1ccc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1 ZINC000001035941 557150522 /nfs/dbraw/zinc/15/05/22/557150522.db2.gz BYHJARZIXTVGBR-QGZVFWFLSA-N 0 0 407.533 6.134 10 0 HKAERN CC[C@H](C)c1ccc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1 ZINC000001035942 557150594 /nfs/dbraw/zinc/15/05/94/557150594.db2.gz BYHJARZIXTVGBR-KRWDZBQOSA-N 0 0 407.533 6.134 10 0 HKAERN Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(Cl)cc2Cl)cc1 ZINC000001035946 557150571 /nfs/dbraw/zinc/15/05/71/557150571.db2.gz ORZLJUFERKWVSX-UHFFFAOYSA-N 0 0 416.352 6.096 10 0 HKAERN Cc1nn(C(C)(C)C)c(NC(=O)c2ccc(Cl)cc2Cl)c1Br ZINC000001037276 557151204 /nfs/dbraw/zinc/15/12/04/557151204.db2.gz NTUXVUQBYKOQAD-UHFFFAOYSA-N 0 0 405.123 5.268 10 0 HKAERN Cc1nn(Cc2cccc(C(=O)Nc3ccc(Cl)cc3)c2)c(C)c1Br ZINC000001038745 557152007 /nfs/dbraw/zinc/15/20/07/557152007.db2.gz XSKWKVOHQIPOGU-UHFFFAOYSA-N 0 0 418.722 5.216 10 0 HKAERN Cc1c2cc(Cl)ccc2sc1-c1cc(NC(=O)c2cccc(Cl)c2)n(C)n1 ZINC000001040585 557153174 /nfs/dbraw/zinc/15/31/74/557153174.db2.gz RXWGHSDKPLBXCN-UHFFFAOYSA-N 0 0 416.333 6.169 10 0 HKAERN CCOC(=O)c1c(C)c(C)n(Cc2ccccc2)c1NC(=O)c1ccc(Cl)cc1 ZINC000001047436 557156938 /nfs/dbraw/zinc/15/69/38/557156938.db2.gz RFEQKLAVCFRVJF-UHFFFAOYSA-N 0 0 410.901 5.236 10 0 HKAERN CC(C)(C)c1cc(C(=O)Oc2cccc(C(F)(F)F)c2)n(Cc2ccccc2)n1 ZINC000001047694 557157284 /nfs/dbraw/zinc/15/72/84/557157284.db2.gz KATZQFXSMPZZEZ-UHFFFAOYSA-N 0 0 402.416 5.467 10 0 HKAERN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000001047943 557157479 /nfs/dbraw/zinc/15/74/79/557157479.db2.gz ZKLPSJFLMKIROK-LRTDBIEQSA-N 0 0 407.341 5.998 10 0 HKAERN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000001047944 557157498 /nfs/dbraw/zinc/15/74/98/557157498.db2.gz ZKLPSJFLMKIROK-ZSEKCTLFSA-N 0 0 407.341 5.998 10 0 HKAERN Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(C(F)(F)F)cn1 ZINC000001047963 557157529 /nfs/dbraw/zinc/15/75/29/557157529.db2.gz ZBFWPWSMQOFKKP-UHFFFAOYSA-N 0 0 411.836 5.407 10 0 HKAERN CC/N=C1\S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C(=O)N1CC ZINC000001067435 520208771 /nfs/dbraw/zinc/20/87/71/520208771.db2.gz ILVAEVGKPQQNAQ-LGHZWSLZSA-N 0 0 407.514 5.141 10 0 HKAERN CCOc1ccc(Br)cc1/C=C1/SC(=O)N(c2ccccc2)C1=O ZINC000001180519 520863196 /nfs/dbraw/zinc/86/31/96/520863196.db2.gz IHNSQYQKKGICTP-LFIBNONCSA-N 0 0 404.285 5.089 10 0 HKAERN Cc1cc(C(=O)Nc2ccc(C(C)(C)C)cc2)nn1Cc1c(Cl)cccc1Cl ZINC000001324178 557255232 /nfs/dbraw/zinc/25/52/32/557255232.db2.gz XAIHQZDTZOSWDN-UHFFFAOYSA-N 0 0 416.352 6.096 10 0 HKAERN COc1ccc(SC(=O)c2cc(C)n(Cc3c(Cl)cccc3Cl)n2)cc1 ZINC000001324179 557255193 /nfs/dbraw/zinc/25/51/93/557255193.db2.gz ZRXYMJTZOQNNPF-UHFFFAOYSA-N 0 0 407.322 5.488 10 0 HKAERN O=C1/C(=C\c2ccccc2OC(F)F)CCC/C1=C/c1ccccc1OC(F)F ZINC000001457647 526947338 /nfs/dbraw/zinc/94/73/38/526947338.db2.gz GZTANQRBMICPHN-MCOFMCJXSA-N 0 0 406.375 6.109 10 0 HKAERN O=c1c2cc(Cl)cc(Cl)c2nc(-c2cccnc2)n1-c1ccc(Cl)cc1 ZINC000001496934 557270544 /nfs/dbraw/zinc/27/05/44/557270544.db2.gz FNOKURIWRJJIAM-UHFFFAOYSA-N 0 0 402.668 5.408 10 0 HKAERN COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1 ZINC000001516435 569010044 /nfs/dbraw/zinc/01/00/44/569010044.db2.gz BRFWWHVPDVMNMQ-UHFFFAOYSA-N 0 0 409.294 5.386 10 0 HKAERN O=[N+]([O-])C(=C(/Cl)SCc1ccccc1)/C(Cl)=C(/Cl)Br ZINC000001647116 557278595 /nfs/dbraw/zinc/27/85/95/557278595.db2.gz PIJDKZLUMSPLSQ-WGEIWTTOSA-N 0 0 403.512 5.646 10 0 HKAERN CC(=C/c1ccccc1)/C=C1\SC(=S)N(c2ccccc2Br)C1=O ZINC000001814091 559272976 /nfs/dbraw/zinc/27/29/76/559272976.db2.gz BEAGQFUHGJHQMM-RQGFIEOQSA-N 0 0 416.365 5.801 10 0 HKAERN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000001847503 560184991 /nfs/dbraw/zinc/18/49/91/560184991.db2.gz ABOVRDBEJDIBMZ-UHFFFAOYSA-N 0 0 417.136 6.675 10 0 in-vitro HKAERN COc1cc(/C=C/C(=O)Nc2ccccc2C)ccc1OCc1ccc(Cl)cc1 ZINC000001925007 557296896 /nfs/dbraw/zinc/29/68/96/557296896.db2.gz ANYLILGHLLLZIO-GXDHUFHOSA-N 0 0 407.897 5.888 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccc(Cl)cc1 ZINC000001946728 557297450 /nfs/dbraw/zinc/29/74/50/557297450.db2.gz MWWRSCPSLWMSLG-YRNVUSSQSA-N 0 0 421.924 6.196 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)ccc1OCc1ccccc1 ZINC000001972698 557298317 /nfs/dbraw/zinc/29/83/17/557298317.db2.gz DHIBDPUBKDORRN-JLHYYAGUSA-N 0 0 407.897 5.888 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2cc(Cl)ccc2C)ccc1OCc1ccccc1 ZINC000001972700 557298292 /nfs/dbraw/zinc/29/82/92/557298292.db2.gz VETAPZUPMGAHMA-JLHYYAGUSA-N 0 0 407.897 5.888 10 0 HKAERN O=C(Oc1ccc2ccccc2c1)c1ccc(C(=O)Oc2ccc3ccccc3c2)nc1 ZINC000002024251 569065075 /nfs/dbraw/zinc/06/50/75/569065075.db2.gz JUCAUUNIPMTDFZ-UHFFFAOYSA-N 0 0 419.436 5.826 10 0 HKAERN O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl)c1cccnc1Cl ZINC000002157454 557320118 /nfs/dbraw/zinc/32/01/18/557320118.db2.gz VKEWPGHHJZDDJK-UHFFFAOYSA-N 0 0 405.668 5.525 10 0 HKAERN CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000002539364 574411862 /nfs/dbraw/zinc/41/18/62/574411862.db2.gz YIKKMWSQVKJCOP-GJCUNFPXSA-N 0 0 400.647 6.568 10 0 endogenous,in-man HKAERN Cc1cc(O)cc2c1O[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC2 ZINC000002539737 291297472 /nfs/dbraw/zinc/29/74/72/291297472.db2.gz GZIFEOYASATJEH-BCQCSXDESA-N 0 0 402.663 8.223 10 0 biogenic,in-vitro HKAERN CC(C)=C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C ZINC000002558946 560187858 /nfs/dbraw/zinc/18/78/58/560187858.db2.gz CBZFLMNNXKRPHN-DRTOFSRZSA-N 0 0 410.730 9.198 10 0 in-vitro HKAERN COc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)c(OC)c1 ZINC000002748099 132257561 /nfs/dbraw/zinc/25/75/61/132257561.db2.gz MMUQIXABIXJXSY-UHFFFAOYSA-N 0 0 424.500 5.512 10 0 HKAERN COc1cccc(N(C(C)=O)[C@@H]2C[C@H](C)N(C(=O)c3ccccc3)c3ccccc32)c1 ZINC000002795875 132258002 /nfs/dbraw/zinc/25/80/02/132258002.db2.gz XKMTUQZJNJSGLR-AVRWGWEMSA-N 0 0 414.505 5.228 10 0 HKAERN COc1cccc(N(C(C)=O)[C@@H]2C[C@@H](C)N(C(=O)c3ccccc3)c3ccccc32)c1 ZINC000002795876 132257957 /nfs/dbraw/zinc/25/79/57/132257957.db2.gz XKMTUQZJNJSGLR-IQGLISFBSA-N 0 0 414.505 5.228 10 0 HKAERN COc1cccc(N(C(C)=O)[C@H]2C[C@H](C)N(C(=O)c3ccccc3)c3ccccc32)c1 ZINC000002795877 132257965 /nfs/dbraw/zinc/25/79/65/132257965.db2.gz XKMTUQZJNJSGLR-BVZFJXPGSA-N 0 0 414.505 5.228 10 0 HKAERN COc1cccc(N(C(C)=O)[C@H]2C[C@@H](C)N(C(=O)c3ccccc3)c3ccccc32)c1 ZINC000002795878 132258020 /nfs/dbraw/zinc/25/80/20/132258020.db2.gz XKMTUQZJNJSGLR-CJAUYULYSA-N 0 0 414.505 5.228 10 0 HKAERN CCOc1ccccc1NC(=O)c1sc2ncnc(N(C)c3ccccc3)c2c1C ZINC000002926905 568817602 /nfs/dbraw/zinc/81/76/02/568817602.db2.gz XFEFHJBMZNXWQD-UHFFFAOYSA-N 0 0 418.522 5.419 10 0 HKAERN CCN(CC)C(=O)c1sc2nc(C)nc(N(C)c3ccc(C(C)C)cc3)c2c1C ZINC000002937716 568818647 /nfs/dbraw/zinc/81/86/47/568818647.db2.gz FSRYDYZFISJOPQ-UHFFFAOYSA-N 0 0 410.587 5.681 10 0 HKAERN Cc1ccc(-c2nc3cc(Br)c(C)c(C)c3nc2-c2ccc(C)cc2)cc1 ZINC000002950589 568828911 /nfs/dbraw/zinc/82/89/11/568828911.db2.gz SVPMFUIAITZMHN-UHFFFAOYSA-N 0 0 417.350 6.960 10 0 HKAERN Cc1ccccc1-n1cc(-c2ccccc2)nc1SCC(=O)Nc1nccs1 ZINC000002958390 568829999 /nfs/dbraw/zinc/82/99/99/568829999.db2.gz NRLADTXINXCBHU-UHFFFAOYSA-N 0 0 406.536 5.035 10 0 HKAERN Cc1ccc2c(c1)NC(C)(C)c1ss/c(=N\c3ccccc3-c3ccccc3)c1-2 ZINC000003012014 557440938 /nfs/dbraw/zinc/44/09/38/557440938.db2.gz ZPLGBPVRSKRJKM-LCUIJRPUSA-N 0 0 414.599 7.345 10 0 HKAERN O=C(c1ccc2c(c1)ncn2-c1ccc(OCc2ccccc2)cc1)N1CCCCC1 ZINC000003025241 568841183 /nfs/dbraw/zinc/84/11/83/568841183.db2.gz WKXMQOFQSJBIIE-UHFFFAOYSA-N 0 0 411.505 5.231 10 0 HKAERN COc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(C(C)C)ccc3n2)cc1 ZINC000003047615 568849199 /nfs/dbraw/zinc/84/91/99/568849199.db2.gz HLKSEEKBNCRZHX-UHFFFAOYSA-N 0 0 411.505 5.359 10 0 HKAERN CC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(F)cc1 ZINC000003048827 568849624 /nfs/dbraw/zinc/84/96/24/568849624.db2.gz LOTBFSGCKMMAMO-UHFFFAOYSA-N 0 0 420.509 5.134 10 0 HKAERN Cc1cccc(CN2c3ccc(Cl)cc3C(c3ccccc3Cl)=NCC2=O)c1 ZINC000003056790 568851921 /nfs/dbraw/zinc/85/19/21/568851921.db2.gz UHKNPMZZDUXEIU-UHFFFAOYSA-N 0 0 409.316 5.686 10 0 HKAERN CCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000003058151 557443493 /nfs/dbraw/zinc/44/34/93/557443493.db2.gz AJIDBNHBEZWQGI-AWEZNQCLSA-N 0 0 422.660 5.695 10 0 HKAERN CCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000003058155 557443452 /nfs/dbraw/zinc/44/34/52/557443452.db2.gz AJIDBNHBEZWQGI-CQSZACIVSA-N 0 0 422.660 5.695 10 0 HKAERN Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3cccc(Br)c3)cc2)c1 ZINC000003086788 568854524 /nfs/dbraw/zinc/85/45/24/568854524.db2.gz LYEHFDIDHRRGFU-UHFFFAOYSA-N 0 0 409.283 5.262 10 0 HKAERN O=C(c1ccc(Cl)cc1Cl)c1cc2c(cc1Br)OCCCO2 ZINC000003093334 560733011 /nfs/dbraw/zinc/73/30/11/560733011.db2.gz KLVFVRRDOXJDPK-UHFFFAOYSA-N 0 0 402.071 5.148 10 0 HKAERN O=C(Nc1nc(Cl)c(-c2ccccc2)c(Cl)n1)Oc1ccc2ccccc2c1 ZINC000003102037 557446759 /nfs/dbraw/zinc/44/67/59/557446759.db2.gz ASTJWDILZDHQFE-UHFFFAOYSA-N 0 0 410.260 6.215 10 0 HKAERN Cc1ccc(NP(=O)(Oc2ccccc2Cl)Oc2ccccc2Cl)cc1 ZINC000003123383 557448679 /nfs/dbraw/zinc/44/86/79/557448679.db2.gz DSCPWMHOLPKWFW-UHFFFAOYSA-N 0 0 408.221 6.980 10 0 HKAERN Cc1ccccc1-c1nnc(-c2ccc(-c3ccccc3)cc2)n1Cc1ccccc1 ZINC000003175817 557453329 /nfs/dbraw/zinc/45/33/29/557453329.db2.gz PZVXKKHWAFFVHY-UHFFFAOYSA-N 0 0 401.513 6.636 10 0 HKAERN O=C(Nc1ccccc1)c1ccccc1C(=O)OCCCCCCc1cccs1 ZINC000003178400 557453767 /nfs/dbraw/zinc/45/37/67/557453767.db2.gz QLAWORGQGVWDIB-UHFFFAOYSA-N 0 0 407.535 5.960 10 0 HKAERN Cc1nc(-c2c(=O)c3ccc(OCc4ccccc4)cc3oc2C(F)(F)F)cs1 ZINC000003268518 568870158 /nfs/dbraw/zinc/87/01/58/568870158.db2.gz MMFOOPFCCBPMIZ-UHFFFAOYSA-N 0 0 417.408 5.823 10 0 HKAERN CCN(CC)c1ccc(C(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)cc1 ZINC000003626305 535683018 /nfs/dbraw/zinc/68/30/18/535683018.db2.gz GLPBNWKMOYONLM-UHFFFAOYSA-N 0 0 416.569 5.632 10 0 HKAERN Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)cc21 ZINC000003638389 132267363 /nfs/dbraw/zinc/26/73/63/132267363.db2.gz MDYXALIRBQBFLX-MDKPJZGXSA-N 0 0 422.594 5.188 10 0 HKAERN Cc1ccc(CN2C(=O)CSc3ccc(C(=O)N[C@H]4CCC[C@H](C)[C@@H]4C)cc32)cc1 ZINC000003638533 132267486 /nfs/dbraw/zinc/26/74/86/132267486.db2.gz MXFYPYCYKPJJBF-WFXMLNOXSA-N 0 0 422.594 5.188 10 0 HKAERN COc1ccc(CNC(=O)c2cc(Sc3ccc(F)cc3)nc3ccccc32)cc1 ZINC000003658385 568923264 /nfs/dbraw/zinc/92/32/64/568923264.db2.gz IQIBJUGDADOZQK-UHFFFAOYSA-N 0 0 418.493 5.464 10 0 HKAERN Cc1cc(C)c(NC(=S)N(Cc2cccnc2)Cc2ccccc2Cl)c(C)c1 ZINC000003665591 568924194 /nfs/dbraw/zinc/92/41/94/568924194.db2.gz CQJIBTAWRFMFEE-UHFFFAOYSA-N 0 0 409.986 6.059 10 0 HKAERN Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1 ZINC000003816410 581092844 /nfs/dbraw/zinc/09/28/44/581092844.db2.gz FIVXJBFMVDAATB-UHFFFAOYSA-N 0 0 416.934 5.430 10 0 HKAERN CC(C)=CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000003824121 574411979 /nfs/dbraw/zinc/41/19/79/574411979.db2.gz LFQXEZVYNCBVDO-PBJLWWPKSA-N 0 0 410.686 8.009 10 0 endogenous,in-man HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000003824124 574412002 /nfs/dbraw/zinc/41/20/02/574412002.db2.gz FYHRVINOXYETMN-QGBOJXOESA-N 0 0 414.718 8.169 10 0 endogenous,in-man HKAERN CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000003873159 291285769 /nfs/dbraw/zinc/28/57/69/291285769.db2.gz HCNLDGTUMBOHKT-NRFANRHFSA-N 0 0 408.494 5.527 10 0 biogenic,in-vitro HKAERN Cc1c(C=O)c2c(n1-c1cccc(C(F)(F)F)c1)CCc1cn(-c3ccccc3)nc1-2 ZINC000003885102 557502498 /nfs/dbraw/zinc/50/24/98/557502498.db2.gz DCIBZZTVTUEVGM-UHFFFAOYSA-N 0 0 421.422 5.568 10 0 HKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004096404 560194039 /nfs/dbraw/zinc/19/40/39/560194039.db2.gz KKCUYJKFHVZXJO-AWKCEKCTSA-N 0 0 414.674 6.526 10 0 in-vitro HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004096451 560194061 /nfs/dbraw/zinc/19/40/61/560194061.db2.gz UVNXFLZMQCAWCP-RCTKLBHESA-N 0 0 414.718 8.025 10 0 in-vitro,metabolite HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 ZINC000004096613 560194207 /nfs/dbraw/zinc/19/42/07/560194207.db2.gz SCEZIHJVTBQOLS-YIJYGBTNSA-N 0 0 400.691 7.779 10 0 in-vitro HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3 ZINC000004096614 560194188 /nfs/dbraw/zinc/19/41/88/560194188.db2.gz SCEZIHJVTBQOLS-MCONCHHJSA-N 0 0 400.691 7.779 10 0 in-vitro HKAERN CC(C)CCC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004096811 557513323 /nfs/dbraw/zinc/51/33/23/557513323.db2.gz MCKLJFJEQRYRQT-MGNSQDQZSA-N 0 0 402.663 6.504 10 0 endogenous,in-man HKAERN C[C@H](CCC[C@H](C)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004097087 571685779 /nfs/dbraw/zinc/68/57/79/571685779.db2.gz RXMHNAKZMGJANZ-LQFSVREXSA-N 0 0 418.662 5.332 10 0 endogenous,in-man HKAERN C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004097088 571685741 /nfs/dbraw/zinc/68/57/41/571685741.db2.gz RXMHNAKZMGJANZ-GNENNHQYSA-N 0 0 418.662 5.332 10 0 endogenous,in-man HKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000004097823 560123174 /nfs/dbraw/zinc/12/31/74/560123174.db2.gz YSKVBPGQYRAUQO-UZSYLJJSSA-N 0 0 414.718 8.025 10 0 biogenic,in-vitro HKAERN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O ZINC000004098005 291287365 /nfs/dbraw/zinc/28/73/65/291287365.db2.gz LQHKFMYWTKORCE-QFIPXVFZSA-N 0 0 408.494 5.527 10 0 biogenic,in-vivo HKAERN CC(C)=CCC/C(C)=C/COc1cc(O)c2c(c1)cc1c(c2O)C(=O)C[C@](C)(O)C1 ZINC000004098466 291283903 /nfs/dbraw/zinc/28/39/03/291283903.db2.gz KZPCPZBBGCTGCN-XEKMFBJFSA-N 0 0 410.510 5.202 10 0 biogenic,in-vitro HKAERN CC[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO ZINC000004102363 560196874 /nfs/dbraw/zinc/19/68/74/560196874.db2.gz GDEZZTBHSFKRJN-FPGGYOGUSA-N 0 0 415.618 5.034 10 0 in-vitro HKAERN CC[C@H](C)/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO ZINC000004102364 560196863 /nfs/dbraw/zinc/19/68/63/560196863.db2.gz GDEZZTBHSFKRJN-CCICZWJZSA-N 0 0 415.618 5.034 10 0 in-vitro HKAERN Cc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccc(F)cc2F)cc1 ZINC000004144659 568916364 /nfs/dbraw/zinc/91/63/64/568916364.db2.gz JRYUDMMYVOWCFA-UHFFFAOYSA-N 0 0 407.489 5.737 10 0 HKAERN FC(F)(F)c1cccc(-n2c(SCc3ccccn3)nnc2-c2ccncc2)c1 ZINC000004145729 568946461 /nfs/dbraw/zinc/94/64/61/568946461.db2.gz OOASDQBMEVYKTE-UHFFFAOYSA-N 0 0 413.428 5.035 10 0 HKAERN FC(F)(F)c1ccccc1CSc1nnc(-c2cccs2)n1-c1ccccc1 ZINC000004146359 568946755 /nfs/dbraw/zinc/94/67/55/568946755.db2.gz VTMMHDMMMOIICF-UHFFFAOYSA-N 0 0 417.481 6.307 10 0 HKAERN COC1(O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H]6S[C@@H]6C[C@]5(C)[C@H]4CC[C@]23C)CCCC1 ZINC000004216860 557529358 /nfs/dbraw/zinc/52/93/58/557529358.db2.gz IVDYZAAPOLNZKG-KWHRADDSSA-N 0 0 404.660 6.425 10 0 in-man HKAERN O=C(NC(=O)N(Cc1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1C2)c1c(Cl)cccc1Cl ZINC000004300192 557537389 /nfs/dbraw/zinc/53/73/89/557537389.db2.gz HAZNMFGNLXWTQJ-FRQCXROJSA-N 0 0 417.336 5.534 10 0 HKAERN O=C(NC(=O)N(Cc1ccccc1)[C@H]1C[C@H]2CC[C@@H]1C2)c1c(Cl)cccc1Cl ZINC000004300193 557537367 /nfs/dbraw/zinc/53/73/67/557537367.db2.gz HAZNMFGNLXWTQJ-FCEWJHQRSA-N 0 0 417.336 5.534 10 0 HKAERN CSCCn1c(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccccc1 ZINC000004390791 557551095 /nfs/dbraw/zinc/55/10/95/557551095.db2.gz SNKWWPXSTFFQRB-UHFFFAOYSA-N 0 0 418.484 6.098 10 0 HKAERN Cc1cc(C(=O)Sc2ccccc2Cl)nn1Cc1c(Cl)cccc1Cl ZINC000004394925 557551768 /nfs/dbraw/zinc/55/17/68/557551768.db2.gz OPYGHABTJFURHA-UHFFFAOYSA-N 0 0 411.741 6.133 10 0 HKAERN Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)Nc2ccc(C(C)(C)C)cc2)c1 ZINC000004394992 557551766 /nfs/dbraw/zinc/55/17/66/557551766.db2.gz AEQWOULEUMKMFC-UHFFFAOYSA-N 0 0 403.570 6.087 10 0 HKAERN CC(C)(C)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(F)cc2)n1 ZINC000004394993 557551760 /nfs/dbraw/zinc/55/17/60/557551760.db2.gz UEJCIFORXUIOMJ-UHFFFAOYSA-N 0 0 419.422 5.639 10 0 HKAERN CC(C)(C)c1cc(C(=O)Nc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1 ZINC000004394994 557551806 /nfs/dbraw/zinc/55/18/06/557551806.db2.gz IXNLDPYCPUPNPT-UHFFFAOYSA-N 0 0 402.325 5.788 10 0 HKAERN Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)Nc2ccc(Cl)cc2)c(C)c1 ZINC000004394999 557551762 /nfs/dbraw/zinc/55/17/62/557551762.db2.gz DJXGXCDZZFVDRQ-UHFFFAOYSA-N 0 0 409.961 6.060 10 0 HKAERN Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)Oc2c(C)cccc2Cl)c(C)c1 ZINC000004395013 557551800 /nfs/dbraw/zinc/55/18/00/557551800.db2.gz RNPSVOPHPSSNKP-UHFFFAOYSA-N 0 0 424.972 6.335 10 0 HKAERN Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)Oc2ccc(Cl)c(C)c2)c(C)c1 ZINC000004395014 557551794 /nfs/dbraw/zinc/55/17/94/557551794.db2.gz RBVMYDHEHIGDGR-UHFFFAOYSA-N 0 0 424.972 6.335 10 0 HKAERN CCc1ccc(OC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)c(CC)c1 ZINC000004395020 557551804 /nfs/dbraw/zinc/55/18/04/557551804.db2.gz IWRQXZCRIYNAAI-UHFFFAOYSA-N 0 0 408.517 5.712 10 0 HKAERN CCCCCc1ccc(C(=O)N2CCC(c3nc(-c4ccc(C)cc4)no3)CC2)cc1 ZINC000004527974 558653857 /nfs/dbraw/zinc/65/38/57/558653857.db2.gz GNVRVIUQIBNZDD-UHFFFAOYSA-N 0 0 417.553 5.798 10 0 HKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 ZINC000004538409 560198574 /nfs/dbraw/zinc/19/85/74/560198574.db2.gz LQWSQQKTZLDGME-RYIFMDQWSA-N 0 0 404.550 5.793 10 0 in-vitro HKAERN Cc1ccccc1CN1C(=O)CSc2ccc(C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)cc21 ZINC000004576075 132279278 /nfs/dbraw/zinc/27/92/78/132279278.db2.gz MDYXALIRBQBFLX-MMOPVJDHSA-N 0 0 422.594 5.188 10 0 HKAERN Cc1ccc(CN2C(=O)CSc3ccc(C(=O)N[C@H]4CCC[C@@H](C)[C@@H]4C)cc32)cc1 ZINC000004576115 132279321 /nfs/dbraw/zinc/27/93/21/132279321.db2.gz MXFYPYCYKPJJBF-LQWHRVPQSA-N 0 0 422.594 5.188 10 0 HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004654655 574412353 /nfs/dbraw/zinc/41/23/53/574412353.db2.gz LMYZQUNLYGJIHI-SPONXPENSA-N 0 0 400.691 7.635 10 0 endogenous,in-man HKAERN CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc4c(c3)c(C)c(C)n4C)ccc2n1 ZINC000004734166 557588811 /nfs/dbraw/zinc/58/88/11/557588811.db2.gz CJIPLBOTILBDNL-UHFFFAOYSA-N 0 0 414.553 5.750 10 0 HKAERN COc1ccc(Nc2ncc(C(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)c3ccccc32)cc1 ZINC000004734248 557588838 /nfs/dbraw/zinc/58/88/38/557588838.db2.gz JLQFXTOIDISWGU-QZMQVMSPSA-N 0 0 403.526 5.542 10 0 HKAERN COc1ccc(Nc2ncc(C(=O)N[C@H]3CCC[C@H](C)[C@H]3C)c3ccccc32)cc1 ZINC000004734251 557588830 /nfs/dbraw/zinc/58/88/30/557588830.db2.gz JLQFXTOIDISWGU-MFEFFIJZSA-N 0 0 403.526 5.542 10 0 HKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000004744094 291292958 /nfs/dbraw/zinc/29/29/58/291292958.db2.gz RTLUSWHIKFIQFU-DALQDKCESA-N 0 0 412.702 8.089 10 0 biogenic,in-vitro HKAERN CC(C)C(C)(C)c1cc2c(cc1OCc1ccccc1)occ(-c1ccccc1)c2=O ZINC000004745938 559046652 /nfs/dbraw/zinc/04/66/52/559046652.db2.gz GNYZJPCKYMMDLO-UHFFFAOYSA-N 0 0 412.529 6.973 10 0 HKAERN O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@H](c1ccccc1)CC[C@@H]2c1ccccc1 ZINC000004819939 557602312 /nfs/dbraw/zinc/60/23/12/557602312.db2.gz UQVFRDYSNFTPFB-MOUTVQLLSA-N 0 0 415.920 5.807 10 0 HKAERN CCCCC1(CCCC)Oc2cc(OC(C)=O)ccc2C(C)=C1c1ccc(OC)cc1 ZINC000004896568 560200251 /nfs/dbraw/zinc/20/02/51/560200251.db2.gz CETLNFWQTHLCEA-UHFFFAOYSA-N 0 0 422.565 7.063 10 0 in-vitro HKAERN C[C@@H]1C[C@H](C)CN(C(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)C1 ZINC000004905004 559200521 /nfs/dbraw/zinc/20/05/21/559200521.db2.gz HTCVQCADUCVSRV-HDICACEKSA-N 0 0 419.569 5.117 10 0 HKAERN C[C@H]1C[C@H](C)CN(C(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)C1 ZINC000004905014 559200504 /nfs/dbraw/zinc/20/05/04/559200504.db2.gz HTCVQCADUCVSRV-ROUUACIJSA-N 0 0 419.569 5.117 10 0 HKAERN C[C@@H]1C[C@@H](C)CN(C(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)C1 ZINC000004905022 559200503 /nfs/dbraw/zinc/20/05/03/559200503.db2.gz HTCVQCADUCVSRV-QZTJIDSGSA-N 0 0 419.569 5.117 10 0 HKAERN COc1ccc(Nc2cc(C(=O)N[C@H]3CCCC[C@H]3C)c3ccccc3n2)c(OC)c1 ZINC000004910071 559201586 /nfs/dbraw/zinc/20/15/86/559201586.db2.gz ODHFJVRKWPTXCM-UZLBHIALSA-N 0 0 419.525 5.304 10 0 HKAERN COc1ccc(Nc2cc(C(=O)N[C@H]3CCCC[C@@H]3C)c3ccccc3n2)c(OC)c1 ZINC000004910078 559201840 /nfs/dbraw/zinc/20/18/40/559201840.db2.gz ODHFJVRKWPTXCM-JXFKEZNVSA-N 0 0 419.525 5.304 10 0 HKAERN COc1ccc(Nc2cc(C(=O)N[C@@H]3CCCC[C@H]3C)c3ccccc3n2)c(OC)c1 ZINC000004910083 559201846 /nfs/dbraw/zinc/20/18/46/559201846.db2.gz ODHFJVRKWPTXCM-OXQOHEQNSA-N 0 0 419.525 5.304 10 0 HKAERN COc1ccc(Nc2cc(C(=O)N[C@@H]3CCCC[C@@H]3C)c3ccccc3n2)c(OC)c1 ZINC000004910089 559200729 /nfs/dbraw/zinc/20/07/29/559200729.db2.gz ODHFJVRKWPTXCM-OXJNMPFZSA-N 0 0 419.525 5.304 10 0 HKAERN CCCCNC(=O)c1ccc2c(c1)N=C(C)c1cc(Br)ccc1S2 ZINC000004930399 559209286 /nfs/dbraw/zinc/20/92/86/559209286.db2.gz NFRXBFTXELKMSE-UHFFFAOYSA-N 0 0 403.345 5.584 10 0 HKAERN CCN(Cc1ccccc1)C(=O)[C@@H](C)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000005036898 559232760 /nfs/dbraw/zinc/23/27/60/559232760.db2.gz ORFRMMURWJPWKT-GOSISDBHSA-N 0 0 417.940 5.966 10 0 HKAERN CCN(Cc1ccccc1)C(=O)[C@H](C)n1nc(-c2ccccc2)c2cc(Cl)ccc21 ZINC000005036900 568949267 /nfs/dbraw/zinc/94/92/67/568949267.db2.gz ORFRMMURWJPWKT-SFHVURJKSA-N 0 0 417.940 5.966 10 0 HKAERN Cc1cc(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc(C)c1Cl ZINC000005125914 559248288 /nfs/dbraw/zinc/24/82/88/559248288.db2.gz DPKLYDAXRYOAJK-UHFFFAOYSA-N 0 0 405.885 5.518 10 0 HKAERN CCOc1ccc(Nc2nc(Cl)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000005129513 132301693 /nfs/dbraw/zinc/30/16/93/132301693.db2.gz XAYNMRQAZNDKSY-UHFFFAOYSA-N 0 0 423.948 5.126 10 0 HKAERN CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2 ZINC000005158921 291285748 /nfs/dbraw/zinc/28/57/48/291285748.db2.gz ZTEYEFPSJPSRRA-NRFANRHFSA-N 0 0 424.493 5.233 10 0 biogenic HKAERN CCOc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 ZINC000005174294 559288572 /nfs/dbraw/zinc/28/85/72/559288572.db2.gz FFJNBLZUGNHFEX-UHFFFAOYSA-N 0 0 416.521 5.887 10 0 HKAERN O=C(Nc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1)c1ccco1 ZINC000005177242 559288938 /nfs/dbraw/zinc/28/89/38/559288938.db2.gz GYSCWICUPJNWMA-UHFFFAOYSA-N 0 0 406.825 5.698 10 0 HKAERN Cc1ccc(-c2csc(-n3nc(/C=C\c4ccccc4)cc3C(F)(F)F)n2)cc1 ZINC000005242845 557641317 /nfs/dbraw/zinc/64/13/17/557641317.db2.gz NOKHZIDMUOIJBU-XFXZXTDPSA-N 0 0 411.452 6.493 10 0 HKAERN Cc1ccc(-c2csc(-n3nc(/C=C\c4ccco4)cc3C(F)(F)F)n2)cc1 ZINC000005242847 557641399 /nfs/dbraw/zinc/64/13/99/557641399.db2.gz AUYBLXKHVVBCFN-HJWRWDBZSA-N 0 0 401.413 6.086 10 0 HKAERN COc1ccc(/C=C\c2cc(C(F)(F)F)n(-c3nc4ccccc4s3)n2)cc1 ZINC000005242855 557641424 /nfs/dbraw/zinc/64/14/24/557641424.db2.gz MOQXXRXFOWEOSO-TWGQIWQCSA-N 0 0 401.413 5.680 10 0 HKAERN Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CCNC(=O)C23CC4CC(CC(C4)C2)C3)C1(C)C ZINC000005274533 557642925 /nfs/dbraw/zinc/64/29/25/557642925.db2.gz MOEWOTINWXELCT-FBVPIKFESA-N 0 0 404.598 5.939 10 0 HKAERN Cc1[nH]c2ccccc2c1[C@H]1[C@H](CCNC(=O)C23CC4CC(CC(C4)C2)C3)C1(C)C ZINC000005274534 557642957 /nfs/dbraw/zinc/64/29/57/557642957.db2.gz MOEWOTINWXELCT-VNSIIPSVSA-N 0 0 404.598 5.939 10 0 HKAERN Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CCNC(=O)C23CC4CC(CC(C4)C2)C3)C1(C)C ZINC000005274535 557642966 /nfs/dbraw/zinc/64/29/66/557642966.db2.gz MOEWOTINWXELCT-PEZZEWSCSA-N 0 0 404.598 5.939 10 0 HKAERN Cc1[nH]c2ccccc2c1[C@H]1[C@@H](CCNC(=O)C23CC4CC(CC(C4)C2)C3)C1(C)C ZINC000005274536 557642999 /nfs/dbraw/zinc/64/29/99/557642999.db2.gz MOEWOTINWXELCT-CVFCQHIOSA-N 0 0 404.598 5.939 10 0 HKAERN Fc1ccc2c(CCn3c(-c4ccccc4)cs/c3=N/c3ccccc3)c[nH]c2c1 ZINC000005274664 557643009 /nfs/dbraw/zinc/64/30/09/557643009.db2.gz JUBDXVCWZXYZLM-AZPGRJICSA-N 0 0 413.521 6.312 10 0 HKAERN COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2cccc(Br)c2)cc1 ZINC000005350384 557646225 /nfs/dbraw/zinc/64/62/25/557646225.db2.gz QTAAIDDWZXWOMZ-QFIPXVFZSA-N 0 0 407.311 5.813 10 0 HKAERN COc1ccc([C@H]2CC(c3ccccc3)=NN2c2cccc(Br)c2)cc1 ZINC000005350476 557646527 /nfs/dbraw/zinc/64/65/27/557646527.db2.gz QTAAIDDWZXWOMZ-JOCHJYFZSA-N 0 0 407.311 5.813 10 0 HKAERN Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000005394431 132305598 /nfs/dbraw/zinc/30/55/98/132305598.db2.gz YFGZRHUPVADFEH-HSZRJFAPSA-N 0 0 404.941 6.717 10 0 HKAERN Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl ZINC000005394432 132305610 /nfs/dbraw/zinc/30/56/10/132305610.db2.gz YFGZRHUPVADFEH-QHCPKHFHSA-N 0 0 404.941 6.717 10 0 HKAERN COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc21 ZINC000005538679 560606495 /nfs/dbraw/zinc/60/64/95/560606495.db2.gz UTMCWKNTIBARGU-UHFFFAOYSA-N 0 0 416.908 6.433 10 0 HKAERN Cc1ccc(NC(=O)c2cc(NC(=O)C(C)(C)C)cc(NC(=O)C(C)(C)C)c2)cc1 ZINC000005544655 557660434 /nfs/dbraw/zinc/66/04/34/557660434.db2.gz ZLTXVMGOULKJPA-UHFFFAOYSA-N 0 0 409.530 5.217 10 0 HKAERN CCOC(=O)c1ccc(NCn2nc(-c3ccc(C(C)(C)C)cc3)oc2=S)cc1 ZINC000005585781 557663421 /nfs/dbraw/zinc/66/34/21/557663421.db2.gz QIZVJZKVLVVHNX-UHFFFAOYSA-N 0 0 411.527 5.416 10 0 HKAERN Nc1c(C(=O)c2ccc(Br)cc2)sc2nccc(-c3ccccc3)c12 ZINC000005589961 557663650 /nfs/dbraw/zinc/66/36/50/557663650.db2.gz STBOKBBGPRWGQJ-UHFFFAOYSA-N 0 0 409.308 5.539 10 0 HKAERN Cc1ccc(Nc2nc3ccccc3nc2Nc2ccc(C)c(Cl)c2)cc1Cl ZINC000005618180 560630684 /nfs/dbraw/zinc/63/06/84/560630684.db2.gz VXXCFRJKZMZHPO-UHFFFAOYSA-N 0 0 409.320 7.041 10 0 HKAERN CCCc1cc(CCC)n2cc(-c3cn4c(n3)nc(CCC)cc4CCC)nc2n1 ZINC000005646045 557666378 /nfs/dbraw/zinc/66/63/78/557666378.db2.gz PVQOJVNFBPBVHU-UHFFFAOYSA-N 0 0 404.562 5.249 10 0 HKAERN CCCCCC(=O)Oc1cccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 ZINC000005711643 557669862 /nfs/dbraw/zinc/66/98/62/557669862.db2.gz KCOGLTOEWJQVKS-UHFFFAOYSA-N 0 0 406.265 5.280 10 0 HKAERN CCCCCC[C@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@@H]2C ZINC000005712080 557669801 /nfs/dbraw/zinc/66/98/01/557669801.db2.gz GKLFVZVCYKPSRW-ZJSDICRLSA-N 0 0 405.623 6.249 10 0 HKAERN CCCCCC[C@@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@H](C)C=C(C)[C@@H]1[C@@H]2C ZINC000005712115 557669814 /nfs/dbraw/zinc/66/98/14/557669814.db2.gz GKLFVZVCYKPSRW-GAWXUDOPSA-N 0 0 405.623 6.249 10 0 HKAERN COc1ccccc1/N=c1\scc(-c2ccc(Cl)s2)n1Cc1ccccc1 ZINC000005721154 557670657 /nfs/dbraw/zinc/67/06/57/557670657.db2.gz GSFGGMKPTLDKQM-LNVKXUELSA-N 0 0 412.967 6.221 10 0 HKAERN CC(C)=CCC[C@H](C)CCOC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000005721646 557670625 /nfs/dbraw/zinc/67/06/25/557670625.db2.gz UYGPDDHAZOVXBW-HNNXBMFYSA-N 0 0 400.346 6.028 10 0 HKAERN COc1ccc2nc(NC(=O)CCC(=O)OCC[C@@H](C)CCC=C(C)C)sc2c1 ZINC000005721649 557670636 /nfs/dbraw/zinc/67/06/36/557670636.db2.gz GGWZGMZMSJAUPC-INIZCTEOSA-N 0 0 418.559 5.339 10 0 HKAERN CC(C)=CCC[C@@H](C)CCOC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000005722944 557670753 /nfs/dbraw/zinc/67/07/53/557670753.db2.gz UYGPDDHAZOVXBW-OAHLLOKOSA-N 0 0 400.346 6.028 10 0 HKAERN COc1ccc2nc(NC(=O)CCC(=O)OCC[C@H](C)CCC=C(C)C)sc2c1 ZINC000005722953 557670833 /nfs/dbraw/zinc/67/08/33/557670833.db2.gz GGWZGMZMSJAUPC-MRXNPFEDSA-N 0 0 418.559 5.339 10 0 HKAERN CC(C)Oc1ccc(OC(=O)CCCCC(=O)Oc2ccc(OC(C)C)cc2)cc1 ZINC000005727354 557671138 /nfs/dbraw/zinc/67/11/38/557671138.db2.gz HHVVURNOMPZXNV-UHFFFAOYSA-N 0 0 414.498 5.332 10 0 HKAERN CC1(C)N(C(=O)CC23CC4CC(CC(C4)C2)C3)C(C)(C)C(C)(C)C(C)(C)C1(C)C ZINC000005727648 557671157 /nfs/dbraw/zinc/67/11/57/557671157.db2.gz GCFITOOEGOKKAH-UHFFFAOYSA-N 0 0 401.679 7.071 10 0 HKAERN COc1ccc(CN(Cc2ccc(F)cc2)C(=S)Nc2ccccc2)c(OC)c1 ZINC000005738418 557672074 /nfs/dbraw/zinc/67/20/74/557672074.db2.gz AGVCTRRJTFIHNA-UHFFFAOYSA-N 0 0 410.514 5.242 10 0 HKAERN Cc1cc(C)cc(NC(=O)c2ccccc2NC(=S)Nc2ccc(Cl)cc2)c1 ZINC000005739841 557672146 /nfs/dbraw/zinc/67/21/46/557672146.db2.gz QSAYVUNLBOXZFM-UHFFFAOYSA-N 0 0 409.942 6.018 10 0 HKAERN COc1ccc(N(C(=O)Nc2ccccc2Cl)[C@@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000005747070 557672534 /nfs/dbraw/zinc/67/25/34/557672534.db2.gz KHTOPNVQOGBPCC-HNNXBMFYSA-N 0 0 400.950 6.458 10 0 HKAERN COc1ccc(N(C(=O)c2ccccc2OC(C)=O)[C@@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000005747079 557672500 /nfs/dbraw/zinc/67/25/00/557672500.db2.gz SNMJONDXXKLEEF-INIZCTEOSA-N 0 0 409.526 5.338 10 0 HKAERN COc1ccc(N(C(=O)Nc2ccccc2Cl)[C@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000005748052 557672748 /nfs/dbraw/zinc/67/27/48/557672748.db2.gz KHTOPNVQOGBPCC-OAHLLOKOSA-N 0 0 400.950 6.458 10 0 HKAERN COc1ccc(N(C(=O)c2ccccc2OC(C)=O)[C@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000005748061 557672794 /nfs/dbraw/zinc/67/27/94/557672794.db2.gz SNMJONDXXKLEEF-MRXNPFEDSA-N 0 0 409.526 5.338 10 0 HKAERN COc1cc(/N=c2\scc(-c3ccc(Cl)s3)n2C)c(OC)cc1Cl ZINC000005749044 557672774 /nfs/dbraw/zinc/67/27/74/557672774.db2.gz RMQAEJPPUBRQES-MNDPQUGUSA-N 0 0 401.340 5.372 10 0 HKAERN Cc1cc(Cl)c(C(=O)N(c2ccccc2)[C@@H](C)C2C(C)(C)C2(C)C)cc1Cl ZINC000005749663 569357011 /nfs/dbraw/zinc/35/70/11/569357011.db2.gz MOIVMLIQHBWHQT-HNNXBMFYSA-N 0 0 404.381 7.019 10 0 HKAERN Cc1cc(Cl)c(C(=O)N(c2ccccc2)[C@H](C)C2C(C)(C)C2(C)C)cc1Cl ZINC000005749664 569357062 /nfs/dbraw/zinc/35/70/62/569357062.db2.gz MOIVMLIQHBWHQT-OAHLLOKOSA-N 0 0 404.381 7.019 10 0 HKAERN Cc1cc(O)c(C)c2c1O[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CC2 ZINC000005765114 291297508 /nfs/dbraw/zinc/29/75/08/291297508.db2.gz WGVKWNUPNGFDFJ-VPYPWEPUSA-N 0 0 416.690 8.532 10 0 biogenic,in-vitro HKAERN OCCCn1c(-c2ccc(Cl)s2)cs/c1=N\c1cccc2ccccc21 ZINC000005777304 557674188 /nfs/dbraw/zinc/67/41/88/557674188.db2.gz BNBZVLIOSFDBEW-XDOYNYLZSA-N 0 0 400.956 5.700 10 0 HKAERN Cc1ccc(C(=O)c2cc(C(=O)c3ccccc3)c3cc(-c4ccccc4)ncn23)cc1 ZINC000005814281 557676060 /nfs/dbraw/zinc/67/60/60/557676060.db2.gz KWFRUABATPZJJB-UHFFFAOYSA-N 0 0 416.480 5.772 10 0 HKAERN CCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 ZINC000005820642 569026416 /nfs/dbraw/zinc/02/64/16/569026416.db2.gz SHEFBWFSFKJWBK-UHFFFAOYSA-N 0 0 410.450 7.454 10 0 HKAERN CC(C)(C)NC(=O)c1c2c(sc1NC(=O)c1cccs1)C[C@H](C(C)(C)C)CC2 ZINC000005838372 557676859 /nfs/dbraw/zinc/67/68/59/557676859.db2.gz AILFNABBGRYTCA-CYBMUJFWSA-N 0 0 418.628 5.741 10 0 HKAERN CNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000005838428 557676772 /nfs/dbraw/zinc/67/67/72/557676772.db2.gz QPOXKMLQCGBBOI-GFCCVEGCSA-N 0 0 404.963 5.164 10 0 HKAERN CC(C)(C)NC(=O)c1c2c(sc1NC(=O)c1cccs1)C[C@@H](C(C)(C)C)CC2 ZINC000005838776 557677135 /nfs/dbraw/zinc/67/71/35/557677135.db2.gz AILFNABBGRYTCA-ZDUSSCGKSA-N 0 0 418.628 5.741 10 0 HKAERN CNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000005838830 557677089 /nfs/dbraw/zinc/67/70/89/557677089.db2.gz QPOXKMLQCGBBOI-LBPRGKRZSA-N 0 0 404.963 5.164 10 0 HKAERN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O ZINC000005854691 291287334 /nfs/dbraw/zinc/28/73/34/291287334.db2.gz BMIMEYWWZBBDCM-QHCPKHFHSA-N 0 0 408.494 5.527 10 0 biogenic,in-vitro HKAERN CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1OC)CC[C@@H](C(C)(C)C)C2 ZINC000005856016 557677539 /nfs/dbraw/zinc/67/75/39/557677539.db2.gz GCJKVZJHPODECQ-CQSZACIVSA-N 0 0 414.571 5.509 10 0 HKAERN CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1OC)CC[C@H](C(C)(C)C)C2 ZINC000005856100 557677557 /nfs/dbraw/zinc/67/75/57/557677557.db2.gz GCJKVZJHPODECQ-AWEZNQCLSA-N 0 0 414.571 5.509 10 0 HKAERN CCCNC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000005864334 557677904 /nfs/dbraw/zinc/67/79/04/557677904.db2.gz KBBBEEOQBGAJEQ-QGZVFWFLSA-N 0 0 412.599 5.600 10 0 HKAERN CCCNC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000005864338 557677963 /nfs/dbraw/zinc/67/79/63/557677963.db2.gz KBBBEEOQBGAJEQ-KRWDZBQOSA-N 0 0 412.599 5.600 10 0 HKAERN CCN(CC)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000005866235 557678102 /nfs/dbraw/zinc/67/81/02/557678102.db2.gz XBXCWMYDKGSQCC-QGZVFWFLSA-N 0 0 412.599 5.633 10 0 HKAERN CCN(CC)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000005866250 557678157 /nfs/dbraw/zinc/67/81/57/557678157.db2.gz XBXCWMYDKGSQCC-KRWDZBQOSA-N 0 0 412.599 5.633 10 0 HKAERN CCOc1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 ZINC000005873612 557678367 /nfs/dbraw/zinc/67/83/67/557678367.db2.gz CSBRYQUXSOEWLC-OAHLLOKOSA-N 0 0 414.571 5.509 10 0 HKAERN CCOc1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@H](C(C)(C)C)C3)cc1 ZINC000005873615 557678339 /nfs/dbraw/zinc/67/83/39/557678339.db2.gz CSBRYQUXSOEWLC-HNNXBMFYSA-N 0 0 414.571 5.509 10 0 HKAERN C/C(=C\c1nsc(Nc2ccc(F)cc2)n1)NCCc1ccc(Cl)c(Cl)c1 ZINC000005909374 557680648 /nfs/dbraw/zinc/68/06/48/557680648.db2.gz FXKFZZXMIYRYNQ-ZRDIBKRKSA-N 0 0 423.344 5.921 10 0 HKAERN C/C(=C\c1nsc(Nc2ccc(Cl)cc2Cl)n1)NC1CCCCCCC1 ZINC000005909386 557680718 /nfs/dbraw/zinc/68/07/18/557680718.db2.gz KEMHODSWLRJMNS-ACCUITESSA-N 0 0 411.402 6.652 10 0 HKAERN C/C(=C\c1nsc(Nc2ccc(Cl)cc2Cl)n1)NCCc1ccccc1 ZINC000005909390 557680681 /nfs/dbraw/zinc/68/06/81/557680681.db2.gz ISTHMXDPVAISKT-ACCUITESSA-N 0 0 405.354 5.782 10 0 HKAERN COC(=O)Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)OC)cc3)cc2)cc1 ZINC000005914623 557680660 /nfs/dbraw/zinc/68/06/60/557680660.db2.gz BHFGDMYPSVICEI-UHFFFAOYSA-N 0 0 408.410 5.628 10 0 HKAERN CCOc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1 ZINC000005928452 557681067 /nfs/dbraw/zinc/68/10/67/557681067.db2.gz DXRKQRFIRGBCAF-UHFFFAOYSA-N 0 0 420.534 5.213 10 0 HKAERN CCOc1ccccc1CN(Cc1ccccc1)C(=S)Nc1cc(C)ccc1C ZINC000005928503 557681114 /nfs/dbraw/zinc/68/11/14/557681114.db2.gz QNBOLHIJKHEVDY-UHFFFAOYSA-N 0 0 404.579 6.101 10 0 HKAERN CCc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cc(OC)ccc1OC ZINC000005929033 557681153 /nfs/dbraw/zinc/68/11/53/557681153.db2.gz NTCGGSUBXKVQOP-UHFFFAOYSA-N 0 0 420.578 5.665 10 0 HKAERN COc1ccc(NC(=S)N(Cc2ccccc2)Cc2c(F)cccc2Cl)cc1 ZINC000005930354 557681322 /nfs/dbraw/zinc/68/13/22/557681322.db2.gz QKXDPQUKXOXPMW-UHFFFAOYSA-N 0 0 414.933 5.887 10 0 HKAERN Cc1ccc(C)c(NC(=S)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)c1 ZINC000005935575 557681435 /nfs/dbraw/zinc/68/14/35/557681435.db2.gz PYGRONIOOUTXHI-UHFFFAOYSA-N 0 0 404.535 5.431 10 0 HKAERN COc1cc(C)ccc1NC(=S)N(Cc1ccccc1)Cc1ccc(Cl)cc1 ZINC000005935646 557681399 /nfs/dbraw/zinc/68/13/99/557681399.db2.gz RACBJUHHVWOBHA-UHFFFAOYSA-N 0 0 410.970 6.056 10 0 HKAERN Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1C ZINC000005935813 557681425 /nfs/dbraw/zinc/68/14/25/557681425.db2.gz JHOYXGJPKPHONC-UHFFFAOYSA-N 0 0 404.535 5.431 10 0 HKAERN COc1cccc(CN(Cc2ccccc2)C(=S)Nc2c(C)cccc2C)c1OC ZINC000005936056 557681370 /nfs/dbraw/zinc/68/13/70/557681370.db2.gz KLDMAESEIHZPNY-UHFFFAOYSA-N 0 0 420.578 5.720 10 0 HKAERN S=C(Nc1ccc(Br)cc1)N(Cc1ccccc1)C[C@H]1CC=CCC1 ZINC000005936727 557681301 /nfs/dbraw/zinc/68/13/01/557681301.db2.gz GMAIHTFYNBJGPD-SFHVURJKSA-N 0 0 415.400 6.004 10 0 HKAERN S=C(Nc1ccc(Br)cc1)N(Cc1ccccc1)C[C@@H]1CC=CCC1 ZINC000005936730 557681620 /nfs/dbraw/zinc/68/16/20/557681620.db2.gz GMAIHTFYNBJGPD-GOSISDBHSA-N 0 0 415.400 6.004 10 0 HKAERN O=C(Oc1ccc(C2CCCCC2)cc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000005947997 557682223 /nfs/dbraw/zinc/68/22/23/557682223.db2.gz FTNUBUUGEBLSTQ-UHFFFAOYSA-N 0 0 407.513 7.169 10 0 HKAERN O=C(CCCCCCCC(=O)N1CCCc2ccccc21)N1CCCc2ccccc21 ZINC000005948388 132308799 /nfs/dbraw/zinc/30/87/99/132308799.db2.gz DPNZWPFZCARCII-UHFFFAOYSA-N 0 0 418.581 5.676 10 0 HKAERN CCOc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccc3c(c2)OCO3)cc1 ZINC000005949036 557682190 /nfs/dbraw/zinc/68/21/90/557682190.db2.gz DUYWKWDYHBAYAI-UHFFFAOYSA-N 0 0 420.534 5.213 10 0 HKAERN CCCCCCOC(=O)c1ccccc1-c1ccccc1C(=O)OCCCCCC ZINC000005951152 557682337 /nfs/dbraw/zinc/68/23/37/557682337.db2.gz HZPKBDZIYOEJTJ-UHFFFAOYSA-N 0 0 410.554 6.828 10 0 HKAERN CCOc1ccccc1CN(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(C)c1 ZINC000006048620 557685443 /nfs/dbraw/zinc/68/54/43/557685443.db2.gz BKJJNNXFXDYVCQ-UHFFFAOYSA-N 0 0 424.997 6.446 10 0 HKAERN CCOc1ccccc1CN(Cc1ccccc1)C(=S)Nc1cccc(Cl)c1 ZINC000006048624 557685418 /nfs/dbraw/zinc/68/54/18/557685418.db2.gz XOXRQIOQHDQCJD-UHFFFAOYSA-N 0 0 410.970 6.138 10 0 HKAERN COc1ccc(NC(=O)c2ccccc2NC(=O)Nc2cccc3ccccc32)cc1 ZINC000006181994 557692992 /nfs/dbraw/zinc/69/29/92/557692992.db2.gz UISRALBHIWCRSA-UHFFFAOYSA-N 0 0 411.461 5.745 10 0 HKAERN Cc1cc(OCC(=O)N(C2CCCCC2)C2CCCCC2)c(C)cc1Br ZINC000006201567 557694012 /nfs/dbraw/zinc/69/40/12/557694012.db2.gz NFLSLXYYLFRVFO-UHFFFAOYSA-N 0 0 422.407 5.939 10 0 HKAERN C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000006201930 560205412 /nfs/dbraw/zinc/20/54/12/560205412.db2.gz OSENKJZWYQXHBN-XVYZBDJZSA-N 0 0 400.647 6.520 10 0 in-vitro HKAERN O=C(Nc1ccccc1C(=O)N1c2ccccc2CCc2ccccc21)c1ccccc1 ZINC000006222780 557694793 /nfs/dbraw/zinc/69/47/93/557694793.db2.gz ZQUHWGNLYLRDIJ-UHFFFAOYSA-N 0 0 418.496 6.016 10 0 HKAERN S=C(Nc1ccccc1Cl)N(Cc1ccccc1)Cc1cccc(Cl)c1 ZINC000006223043 557694850 /nfs/dbraw/zinc/69/48/50/557694850.db2.gz QGMCHHGADQONOL-UHFFFAOYSA-N 0 0 401.362 6.393 10 0 HKAERN NC(=O)c1cc2cc(Cl)cc(Cl)c2o/c1=N\c1ccc(Cl)cc1Cl ZINC000006240475 557695636 /nfs/dbraw/zinc/69/56/36/557695636.db2.gz LTNVEODZGGVXCG-JWGURIENSA-N 0 0 402.064 5.378 10 0 HKAERN O=C1S/C(=C/c2ccccc2Cl)C(=O)N1CNc1ccccc1Br ZINC000006445496 557702835 /nfs/dbraw/zinc/70/28/35/557702835.db2.gz OZTZZVKOZRSDRC-OQLLNIDSSA-N 0 0 423.719 5.208 10 0 HKAERN S=C(Nc1ccc(Nc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000006644091 557711659 /nfs/dbraw/zinc/71/16/59/557711659.db2.gz SNBFFLHUCMZHLV-UHFFFAOYSA-N 0 0 423.585 6.829 10 0 HKAERN CCNC(=O)N1c2ccc(C)cc2-c2c(ss/c2=N\c2ccc(C)cc2)C1(C)C ZINC000006654977 132312599 /nfs/dbraw/zinc/31/25/99/132312599.db2.gz PCSMWDDQIMPXAN-DAFNUICNSA-N 0 0 423.607 6.110 10 0 HKAERN O=C(C1CC1)N(Cc1nccn1Cc1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000006689628 569089273 /nfs/dbraw/zinc/08/92/73/569089273.db2.gz NXJLVOCDMJLXSG-UHFFFAOYSA-N 0 0 406.357 5.310 10 0 HKAERN CCC(CC)C(=O)N(Cc1cc(NC(=O)c2cccs2)ccc1N(C)C)C(C)C ZINC000006694970 557715535 /nfs/dbraw/zinc/71/55/35/557715535.db2.gz OZOASKZTDIUCQD-UHFFFAOYSA-N 0 0 415.603 5.240 10 0 HKAERN Cc1ccc(F)c(N2C(=O)CS[C@H]2c2ccc(NC(=O)CC(C)(C)C)cc2)c1 ZINC000006704728 569094640 /nfs/dbraw/zinc/09/46/40/569094640.db2.gz XWBWCGPVAIWRMD-NRFANRHFSA-N 0 0 400.519 5.287 10 0 HKAERN Cc1ccc(F)c(N2C(=O)CS[C@@H]2c2ccc(NC(=O)CC(C)(C)C)cc2)c1 ZINC000006704729 569094649 /nfs/dbraw/zinc/09/46/49/569094649.db2.gz XWBWCGPVAIWRMD-OAQYLSRUSA-N 0 0 400.519 5.287 10 0 HKAERN O=C(C[C@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)NCc1ccco1 ZINC000006704786 569094610 /nfs/dbraw/zinc/09/46/10/569094610.db2.gz HBKBFFWWDFAVEA-IBGZPJMESA-N 0 0 412.411 5.618 10 0 HKAERN O=C(C[C@@H](c1c[nH]c2ccccc21)c1cccc(C(F)(F)F)c1)NCc1ccco1 ZINC000006704788 569094616 /nfs/dbraw/zinc/09/46/16/569094616.db2.gz HBKBFFWWDFAVEA-LJQANCHMSA-N 0 0 412.411 5.618 10 0 HKAERN CCc1cccc2c([C@@H](CC(=O)NC3CCCCC3)c3cccc4c3OCO4)c[nH]c21 ZINC000006704945 569094723 /nfs/dbraw/zinc/09/47/23/569094723.db2.gz RTTWLSHUCBNLER-NRFANRHFSA-N 0 0 418.537 5.430 10 0 HKAERN CCc1cccc2c([C@H](CC(=O)NC3CCCCC3)c3cccc4c3OCO4)c[nH]c21 ZINC000006704946 569094711 /nfs/dbraw/zinc/09/47/11/569094711.db2.gz RTTWLSHUCBNLER-OAQYLSRUSA-N 0 0 418.537 5.430 10 0 HKAERN Cc1ccc(N2C(=O)CS[C@H]2c2ccccc2NC(=O)c2ccccc2C)cc1 ZINC000006705935 569095076 /nfs/dbraw/zinc/09/50/76/569095076.db2.gz IWXOVKQPBRBUEX-DEOSSOPVSA-N 0 0 402.519 5.334 10 0 HKAERN Cc1ccc(N2C(=O)CS[C@@H]2c2ccccc2NC(=O)c2ccccc2C)cc1 ZINC000006705936 569095137 /nfs/dbraw/zinc/09/51/37/569095137.db2.gz IWXOVKQPBRBUEX-XMMPIXPASA-N 0 0 402.519 5.334 10 0 HKAERN CCC(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2cccs2)C2CCCCC2)c1 ZINC000006722464 569260118 /nfs/dbraw/zinc/26/01/18/569260118.db2.gz DHJXGWPVJCCMCQ-UHFFFAOYSA-N 0 0 413.587 5.138 10 0 HKAERN O=C(c1cccs1)N(Cc1ccco1)Cc1nccn1Cc1ccccc1Cl ZINC000006723464 569100369 /nfs/dbraw/zinc/10/03/69/569100369.db2.gz YPASJGFMCUDZEI-UHFFFAOYSA-N 0 0 411.914 5.082 10 0 HKAERN Cc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)Cc3cccs3)cc2)cc1 ZINC000006734532 569104288 /nfs/dbraw/zinc/10/42/88/569104288.db2.gz KLIMIMURRUOISE-QFIPXVFZSA-N 0 0 408.548 5.016 10 0 HKAERN Cc1ccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)Cc3cccs3)cc2)cc1 ZINC000006734533 569104317 /nfs/dbraw/zinc/10/43/17/569104317.db2.gz KLIMIMURRUOISE-JOCHJYFZSA-N 0 0 408.548 5.016 10 0 HKAERN COc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccc(C)cc3)c2)cc1 ZINC000006739902 569106611 /nfs/dbraw/zinc/10/66/11/569106611.db2.gz PDPBEHVKIUEVLF-XMMPIXPASA-N 0 0 418.518 5.035 10 0 HKAERN COc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccc(C)cc3)c2)cc1 ZINC000006739903 569106664 /nfs/dbraw/zinc/10/66/64/569106664.db2.gz PDPBEHVKIUEVLF-DEOSSOPVSA-N 0 0 418.518 5.035 10 0 HKAERN CCOc1ccc(-c2cn3c4ccc(C(=O)N5CCC[C@H](C)C5)cc4sc3n2)cc1 ZINC000006751023 569041718 /nfs/dbraw/zinc/04/17/18/569041718.db2.gz URGFOMKCXIZCGE-INIZCTEOSA-N 0 0 419.550 5.487 10 0 HKAERN CCOc1ccc(-c2cn3c4ccc(C(=O)N5CCC[C@@H](C)C5)cc4sc3n2)cc1 ZINC000006751024 569110014 /nfs/dbraw/zinc/11/00/14/569110014.db2.gz URGFOMKCXIZCGE-MRXNPFEDSA-N 0 0 419.550 5.487 10 0 HKAERN COc1ccccc1NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2 ZINC000006796121 569125072 /nfs/dbraw/zinc/12/50/72/569125072.db2.gz IUZALOXQJJRLJC-UHFFFAOYSA-N 0 0 405.479 5.080 10 0 HKAERN CC[C@]1(C)CC(=O)c2c3c(C)c(C(=O)Nc4ccc(C(C)=O)cc4)oc3ccc2O1 ZINC000006808051 569045286 /nfs/dbraw/zinc/04/52/86/569045286.db2.gz AGZXCGGXRCIQCH-XMMPIXPASA-N 0 0 405.450 5.330 10 0 HKAERN CC[C@@]1(C)CC(=O)c2c3c(C)c(C(=O)Nc4ccc(C(C)=O)cc4)oc3ccc2O1 ZINC000006808052 569045264 /nfs/dbraw/zinc/04/52/64/569045264.db2.gz AGZXCGGXRCIQCH-DEOSSOPVSA-N 0 0 405.450 5.330 10 0 HKAERN COc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3ccccc3C)c2)cc1 ZINC000006834623 569148726 /nfs/dbraw/zinc/14/87/26/569148726.db2.gz HKWBEUFPKWVNSU-XMMPIXPASA-N 0 0 418.518 5.035 10 0 HKAERN COc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3ccccc3C)c2)cc1 ZINC000006834625 569148701 /nfs/dbraw/zinc/14/87/01/569148701.db2.gz HKWBEUFPKWVNSU-DEOSSOPVSA-N 0 0 418.518 5.035 10 0 HKAERN O=C(Nc1c(Cl)cccc1Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000006861730 557727249 /nfs/dbraw/zinc/72/72/49/557727249.db2.gz YMDUJWWWKVEVEJ-UHFFFAOYSA-N 0 0 401.076 6.813 10 0 HKAERN O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000006861814 557727442 /nfs/dbraw/zinc/72/74/42/557727442.db2.gz RBCBRPGDQKNMHH-UHFFFAOYSA-N 0 0 401.076 6.813 10 0 HKAERN O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000006861816 557727446 /nfs/dbraw/zinc/72/74/46/557727446.db2.gz NLYVBDBHHUVZQG-UHFFFAOYSA-N 0 0 401.076 6.813 10 0 HKAERN O=C(CCNc1nc(-c2ccccc2Cl)nc2ccccc21)Nc1ccccc1 ZINC000006871468 569161981 /nfs/dbraw/zinc/16/19/81/569161981.db2.gz XLFHEYMYYGGMBA-UHFFFAOYSA-N 0 0 402.885 5.391 10 0 HKAERN O=C(NCCC1=CCCCC1)c1ccc(C[S@](=O)Cc2cccc(Cl)c2)o1 ZINC000006895902 569175800 /nfs/dbraw/zinc/17/58/00/569175800.db2.gz FNJCKLVKGRINQD-MHZLTWQESA-N 0 0 405.947 5.002 10 0 HKAERN O=C(NCCC1=CCCCC1)c1ccc(C[S@@](=O)Cc2cccc(Cl)c2)o1 ZINC000006895903 569175788 /nfs/dbraw/zinc/17/57/88/569175788.db2.gz FNJCKLVKGRINQD-HHHXNRCGSA-N 0 0 405.947 5.002 10 0 HKAERN FC(F)(F)c1ccc(NC(=S)N(Cc2cccnc2)C2CCCC2)cc1Cl ZINC000006898603 557729208 /nfs/dbraw/zinc/72/92/08/557729208.db2.gz VWMMSRQTBXEROZ-UHFFFAOYSA-N 0 0 413.896 5.895 10 0 HKAERN COc1cc(OC)c(NC(=O)c2ccc(-n3ccc4ccccc43)s2)cc1Cl ZINC000006913896 569179857 /nfs/dbraw/zinc/17/98/57/569179857.db2.gz AHPLYUNZIZTXJC-UHFFFAOYSA-N 0 0 412.898 5.615 10 0 HKAERN CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000006920437 574412762 /nfs/dbraw/zinc/41/27/62/574412762.db2.gz YIKKMWSQVKJCOP-JSMPPCJXSA-N 0 0 400.647 6.568 10 0 endogenous,in-man HKAERN CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4[nH]3)cc2)cc1Cl ZINC000007343582 557739319 /nfs/dbraw/zinc/73/93/19/557739319.db2.gz JOWXAYDATCQAJY-UHFFFAOYSA-N 0 0 405.885 5.843 10 0 HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000008219973 574412816 /nfs/dbraw/zinc/41/28/16/574412816.db2.gz RIVQQZVHIVNQFH-XJZYBRFWSA-N 0 0 420.678 5.410 10 0 endogenous,in-man HKAERN Ic1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1 ZINC000008426975 557788184 /nfs/dbraw/zinc/78/81/84/557788184.db2.gz MRGVXDRTVDXEFZ-UHFFFAOYSA-N 0 0 422.269 6.015 10 0 HKAERN CC[C@H](Oc1ccccc1)C(=O)Nc1ccc2oc(-c3ccc(OC)cc3)nc2c1 ZINC000008586659 569175130 /nfs/dbraw/zinc/17/51/30/569175130.db2.gz FRSDGOWRFWDACP-NRFANRHFSA-N 0 0 402.450 5.300 10 0 HKAERN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc2oc(-c3ccc(OC)cc3)nc2c1 ZINC000008586660 569174685 /nfs/dbraw/zinc/17/46/85/569174685.db2.gz FRSDGOWRFWDACP-OAQYLSRUSA-N 0 0 402.450 5.300 10 0 HKAERN CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000008612736 571095066 /nfs/dbraw/zinc/09/50/66/571095066.db2.gz VOCBWIIFXDYGNZ-HTAMAPHKSA-N 0 0 400.603 6.401 10 0 HKAERN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@]12N=NC[C@H]2c1ccc(Cl)cc1Cl ZINC000008637058 557797999 /nfs/dbraw/zinc/79/79/99/557797999.db2.gz MIPAISKJWUAMTD-OFAXGOBFSA-N 0 0 423.299 6.298 10 0 HKAERN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@@]12N=NC[C@H]2c1ccc(Cl)cc1Cl ZINC000008637060 557797973 /nfs/dbraw/zinc/79/79/73/557797973.db2.gz MIPAISKJWUAMTD-TZYHBYERSA-N 0 0 423.299 6.298 10 0 HKAERN COc1ccc(-c2csc(-n3nc(/C=C\c4ccco4)cc3C(F)(F)F)n2)cc1 ZINC000008750755 557805483 /nfs/dbraw/zinc/80/54/83/557805483.db2.gz WRGPQFKGYUWHEA-TWGQIWQCSA-N 0 0 417.412 5.787 10 0 HKAERN COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2Cl)CSC3)cc1 ZINC000008790921 571119771 /nfs/dbraw/zinc/11/97/71/571119771.db2.gz ANUQVOBBIFJBSA-UHFFFAOYSA-N 0 0 420.321 5.187 10 0 HKAERN CC(C)(C)OC(=O)NCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl ZINC000008952379 557816227 /nfs/dbraw/zinc/81/62/27/557816227.db2.gz BCHGKYTYULSTFZ-UHFFFAOYSA-N 0 0 423.507 5.384 10 0 HKAERN Cc1nc2cc(N3C(=O)c4c(c(Cl)c(Cl)c(Cl)c4Cl)C3=O)ccc2[nH]1 ZINC000009529323 571266628 /nfs/dbraw/zinc/26/66/28/571266628.db2.gz DEJFZHGYQZTSDX-UHFFFAOYSA-N 0 0 415.063 5.286 10 0 HKAERN Cn1c(=O)c2cc(C(=O)Nc3cnc4ccccc4c3)sc2c2ccc(Cl)cc21 ZINC000009693028 571280461 /nfs/dbraw/zinc/28/04/61/571280461.db2.gz QNFUTRXPKLPVOV-UHFFFAOYSA-N 0 0 419.893 5.207 10 0 HKAERN O=C1CC(c2ccc(F)cc2)=Nc2ccccc2N1Cc1ccc(Br)cc1 ZINC000009727063 571282405 /nfs/dbraw/zinc/28/24/05/571282405.db2.gz AGVSUEKQRWLUNY-UHFFFAOYSA-N 0 0 423.285 5.646 10 0 HKAERN Cc1c(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c2ccccc2n1Cc1ccccc1Cl ZINC000010315631 557859681 /nfs/dbraw/zinc/85/96/81/557859681.db2.gz PQRXLIQHCSQPPF-UHFFFAOYSA-N 0 0 418.924 5.639 10 0 HKAERN COc1cc(Cl)cc(CNCc2ccccc2Cl)c1OCc1ccccc1 ZINC000010474098 558258029 /nfs/dbraw/zinc/25/80/29/558258029.db2.gz CYRNIYCAJLIWQE-UHFFFAOYSA-N 0 0 402.321 5.871 10 0 HKAERN Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(Cc1cnn(C)c1)C(C)C ZINC000011840833 558286868 /nfs/dbraw/zinc/28/68/68/558286868.db2.gz HWHHMSMAAZOKLI-UHFFFAOYSA-N 0 0 416.525 5.586 10 0 HKAERN COc1cc([C@@H]2CCN(Cc3ccco3)c3ccccc3S2)cc(OC)c1OC ZINC000011963645 559269411 /nfs/dbraw/zinc/26/94/11/559269411.db2.gz ROPLBCROFXXDKL-NRFANRHFSA-N 0 0 411.523 5.549 10 0 HKAERN COc1cc([C@H]2CCN(Cc3ccco3)c3ccccc3S2)cc(OC)c1OC ZINC000011963647 559269410 /nfs/dbraw/zinc/26/94/10/559269410.db2.gz ROPLBCROFXXDKL-OAQYLSRUSA-N 0 0 411.523 5.549 10 0 HKAERN COc1ccc(CN(C(=O)c2ccc3ccccc3n2)C2CCCC2)cc1OC(C)C ZINC000012052299 558314611 /nfs/dbraw/zinc/31/46/11/558314611.db2.gz JKPYLWQIEPNAHL-UHFFFAOYSA-N 0 0 418.537 5.616 10 0 HKAERN COc1cccc(-c2nc(CN(C)Cc3cc4ccccc4s3)c(C)o2)c1OC ZINC000012073621 560888691 /nfs/dbraw/zinc/88/86/91/560888691.db2.gz LMECUXSLEWGIOK-UHFFFAOYSA-N 0 0 408.523 5.514 10 0 HKAERN Cc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1cccc(C)n1 ZINC000012134781 558333422 /nfs/dbraw/zinc/33/34/22/558333422.db2.gz KQUGDVBUJKQSRK-QHCPKHFHSA-N 0 0 404.535 5.671 10 0 HKAERN Cc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1cccc(C)n1 ZINC000012134784 558333513 /nfs/dbraw/zinc/33/35/13/558333513.db2.gz KQUGDVBUJKQSRK-HSZRJFAPSA-N 0 0 404.535 5.671 10 0 HKAERN COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCC[N@H+](Cc2cc(C)c(C)o2)C1 ZINC000012302964 568464280 /nfs/dbraw/zinc/46/42/80/568464280.db2.gz LGIFPPQHVDVNCN-KRWDZBQOSA-N 0 0 404.938 5.189 10 0 HKAERN COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCC[N@H+](Cc2cc(C)c(C)o2)C1 ZINC000012302966 568464286 /nfs/dbraw/zinc/46/42/86/568464286.db2.gz LGIFPPQHVDVNCN-QGZVFWFLSA-N 0 0 404.938 5.189 10 0 HKAERN O=C1Nc2ccccc2/C1=C\c1c(Sc2ccc(Cl)cc2)nc2sccn12 ZINC000012340466 569016088 /nfs/dbraw/zinc/01/60/88/569016088.db2.gz SPGIPBVNIHCVHP-RVDMUPIBSA-N 0 0 409.923 5.693 10 0 HKAERN COc1cccc(-c2cn3c(C(=O)N4CC=C(c5ccccc5)CC4)csc3n2)c1 ZINC000012445985 568726478 /nfs/dbraw/zinc/72/64/78/568726478.db2.gz IVSCUEJNNKOBJE-UHFFFAOYSA-N 0 0 415.518 5.001 10 0 HKAERN Cc1ccc2cc(CN(C(=O)c3cccc(F)c3)C3CC3)c(-c3cccs3)nc2c1 ZINC000012451877 558416083 /nfs/dbraw/zinc/41/60/83/558416083.db2.gz AGKWBNYVRLRIEB-UHFFFAOYSA-N 0 0 416.521 6.216 10 0 HKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000012493972 571693976 /nfs/dbraw/zinc/69/39/76/571693976.db2.gz LGJMUZUPVCAVPU-LYTJBBRRSA-N 0 0 416.734 8.105 10 0 endogenous,in-man HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000012495190 574413005 /nfs/dbraw/zinc/41/30/05/574413005.db2.gz OYXZMSRRJOYLLO-WIFYNPISSA-N 0 0 402.663 6.360 10 0 endogenous,in-man HKAERN Cc1cccc(NC(=O)CCC2CCN(C(=O)c3ccc(-c4ccco4)cc3)CC2)c1 ZINC000012590417 558435537 /nfs/dbraw/zinc/43/55/37/558435537.db2.gz UNUFCVZIXSZRLX-UHFFFAOYSA-N 0 0 416.521 5.526 10 0 HKAERN O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCCC[C@H]1c1ccc(F)cc1 ZINC000012612988 558439267 /nfs/dbraw/zinc/43/92/67/558439267.db2.gz KDWQNLNWDJIFJN-NRFANRHFSA-N 0 0 416.399 5.038 10 0 HKAERN O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCCC[C@@H]1c1ccc(F)cc1 ZINC000012612993 558439211 /nfs/dbraw/zinc/43/92/11/558439211.db2.gz KDWQNLNWDJIFJN-OAQYLSRUSA-N 0 0 416.399 5.038 10 0 HKAERN O=C(c1ccc(Cl)cc1)n1c2ccccc2nc1-c1ccc(Cl)cc1Cl ZINC000013234029 558527669 /nfs/dbraw/zinc/52/76/69/558527669.db2.gz MEXPCNFPUXJUJC-UHFFFAOYSA-N 0 0 401.680 6.352 10 0 HKAERN O=C(c1cccc(Cl)c1)n1c2ccccc2nc1-c1ccc(Br)cc1 ZINC000013234031 558527623 /nfs/dbraw/zinc/52/76/23/558527623.db2.gz KMDOSEJILIYHIA-UHFFFAOYSA-N 0 0 411.686 5.808 10 0 HKAERN C/C=C(\C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C ZINC000013307938 560214106 /nfs/dbraw/zinc/21/41/06/560214106.db2.gz KARZXNDNDLSNJC-GQAJJYTGSA-N 0 0 414.586 5.864 10 0 in-vitro HKAERN C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C ZINC000013307941 560214116 /nfs/dbraw/zinc/21/41/16/560214116.db2.gz KARZXNDNDLSNJC-GBMOXZOISA-N 0 0 414.586 5.864 10 0 in-vitro HKAERN C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C ZINC000013307943 560214103 /nfs/dbraw/zinc/21/41/03/560214103.db2.gz KARZXNDNDLSNJC-KNFPSKTJSA-N 0 0 414.586 5.864 10 0 in-vitro HKAERN C/C=C(\C)[C@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C ZINC000013307945 560214086 /nfs/dbraw/zinc/21/40/86/560214086.db2.gz KARZXNDNDLSNJC-QORIMJMBSA-N 0 0 414.586 5.864 10 0 in-vitro HKAERN CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(cc2O1)O[C@H](c1ccc(O)cc1O)CC3=O ZINC000013374706 291285228 /nfs/dbraw/zinc/28/52/28/291285228.db2.gz FBVQKNJIYRJQBU-NBGIEHNGSA-N 0 0 422.477 5.421 10 0 endogenous,in-man HKAERN CC(C)=CCC[C@@]1(C)C=Cc2c(O)c3c(cc2O1)O[C@H](c1ccc(O)cc1O)CC3=O ZINC000013374707 291285007 /nfs/dbraw/zinc/28/50/07/291285007.db2.gz FBVQKNJIYRJQBU-CPJSRVTESA-N 0 0 422.477 5.421 10 0 endogenous,in-man HKAERN CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 ZINC000013378636 291284321 /nfs/dbraw/zinc/28/43/21/291284321.db2.gz XYIQIBWIEGCVQY-RWHUQTJRSA-N 0 0 408.494 5.745 10 0 biogenic HKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013512018 558535685 /nfs/dbraw/zinc/53/56/85/558535685.db2.gz YGJKELZDRWFHOR-UHOMOLHASA-N 0 0 404.679 6.584 10 0 HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013512028 571703012 /nfs/dbraw/zinc/70/30/12/571703012.db2.gz APYVEUGLZHAHDJ-TVRYRFOISA-N 0 0 404.679 6.439 10 0 endogenous,in-man HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013526758 574413319 /nfs/dbraw/zinc/41/33/19/574413319.db2.gz OYXZMSRRJOYLLO-SLXDDFFGSA-N 0 0 402.663 6.360 10 0 endogenous,in-man HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013543210 560219424 /nfs/dbraw/zinc/21/94/24/560219424.db2.gz HWOOALPDOJHOPO-YREUSXKVSA-N 0 0 402.663 6.648 10 0 in-vitro HKAERN C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000013548872 574413354 /nfs/dbraw/zinc/41/33/54/574413354.db2.gz MCWVPSBQQXUCTB-OQTIOYDCSA-N 0 0 412.702 7.945 10 0 endogenous,in-man HKAERN CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000013548878 574413353 /nfs/dbraw/zinc/41/33/53/574413353.db2.gz JZVFJDZBLUFKCA-INYURWPISA-N 0 0 412.702 7.801 10 0 endogenous,in-man HKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000013551247 569004673 /nfs/dbraw/zinc/00/46/73/569004673.db2.gz DZUAZCZFSVNHEF-FNTXSUCCSA-N 0 0 410.686 8.009 10 0 biogenic HKAERN Cc1cc(O)cc2c1O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 ZINC000013552121 560219919 /nfs/dbraw/zinc/21/99/19/560219919.db2.gz GZIFEOYASATJEH-LOYIFYEOSA-N 0 0 402.663 8.223 10 0 biogenic,in-vitro HKAERN OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c21)c1ccccc1 ZINC000013646297 560220013 /nfs/dbraw/zinc/22/00/13/560220013.db2.gz CCGBAJCQZPJWCS-OAQYLSRUSA-N 0 0 407.473 5.702 10 0 in-vitro HKAERN CCOc1cccc(CNCc2ccccc2Cl)c1OCc1ccc(Cl)cc1 ZINC000013717446 558579973 /nfs/dbraw/zinc/57/99/73/558579973.db2.gz OIWMHNVHINSAAW-UHFFFAOYSA-N 0 0 416.348 6.261 10 0 HKAERN CCOc1cccc(CNCc2ccccc2Cl)c1OCc1ccccc1Cl ZINC000013717448 558579984 /nfs/dbraw/zinc/57/99/84/558579984.db2.gz CKVHRLUCMWNMPS-UHFFFAOYSA-N 0 0 416.348 6.261 10 0 HKAERN COc1ccccc1CNCc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000013720242 558581453 /nfs/dbraw/zinc/58/14/53/558581453.db2.gz WTMKSDPFHDDGDD-UHFFFAOYSA-N 0 0 402.321 5.871 10 0 HKAERN COc1ccccc1CNCc1cc(Br)ccc1OCc1ccccc1 ZINC000013720362 558581385 /nfs/dbraw/zinc/58/13/85/558581385.db2.gz UYMTWYOQNYZQLO-UHFFFAOYSA-N 0 0 412.327 5.327 10 0 HKAERN COc1ccccc1CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1 ZINC000013720473 558581572 /nfs/dbraw/zinc/58/15/72/558581572.db2.gz BTCCFDHGAMPYLN-UHFFFAOYSA-N 0 0 402.321 5.871 10 0 HKAERN COc1ccccc1CNCc1cc(Cl)ccc1OCc1ccccc1Cl ZINC000013720476 558581665 /nfs/dbraw/zinc/58/16/65/558581665.db2.gz PMKOHDCWMKVIMH-UHFFFAOYSA-N 0 0 402.321 5.871 10 0 HKAERN COc1ccccc1CNCc1cc(Cl)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013720721 558581689 /nfs/dbraw/zinc/58/16/89/558581689.db2.gz AXCJQPXSZHHALY-UHFFFAOYSA-N 0 0 416.348 6.179 10 0 HKAERN COc1ccccc1CNCc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000013720753 558581595 /nfs/dbraw/zinc/58/15/95/558581595.db2.gz LNCOSPPPLGGSQB-UHFFFAOYSA-N 0 0 406.707 5.661 10 0 HKAERN COc1ccccc1CNCc1cccc(OC)c1OCc1ccc(F)cc1Cl ZINC000013720768 558581611 /nfs/dbraw/zinc/58/16/11/558581611.db2.gz GXOJEKATIDIGRT-UHFFFAOYSA-N 0 0 415.892 5.365 10 0 HKAERN CCOc1cccc(CNCc2ccccc2OC)c1OCc1ccccc1Cl ZINC000013720848 558581877 /nfs/dbraw/zinc/58/18/77/558581877.db2.gz BIDRMROUYLISJB-UHFFFAOYSA-N 0 0 411.929 5.616 10 0 HKAERN CCOc1cccc(CNCc2ccccc2OC)c1OCc1ccc(Cl)cc1 ZINC000013720861 558581810 /nfs/dbraw/zinc/58/18/10/558581810.db2.gz KKRAZBQMJGCVRQ-UHFFFAOYSA-N 0 0 411.929 5.616 10 0 HKAERN CCOc1cccc(CNCc2ccco2)c1OCc1ccc(Cl)cc1Cl ZINC000013730130 558586351 /nfs/dbraw/zinc/58/63/51/558586351.db2.gz KHWKPQPHZNYNTF-UHFFFAOYSA-N 0 0 406.309 5.854 10 0 HKAERN CCOc1cccc(CNCc2ccccn2)c1OCc1ccc(Cl)cc1Cl ZINC000013730158 558586356 /nfs/dbraw/zinc/58/63/56/558586356.db2.gz XOGDNCQLFOFNEV-UHFFFAOYSA-N 0 0 417.336 5.656 10 0 HKAERN Brc1ccc(-c2ccc(CNCc3ccccn3)o2)c(Br)c1 ZINC000013730775 558586430 /nfs/dbraw/zinc/58/64/30/558586430.db2.gz KFINPPOPAZAALW-UHFFFAOYSA-N 0 0 422.120 5.156 10 0 HKAERN C/C(=C\Cc1cc(O)cc(C)c1O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C ZINC000014592909 571714789 /nfs/dbraw/zinc/71/47/89/571714789.db2.gz GTWCNYRFOZKWTL-UOFXASEASA-N 0 0 402.663 8.334 10 0 endogenous,in-man HKAERN CC(C)=CCC[C@]1(C)C=Cc2c(O)c([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O1 ZINC000014690609 291285270 /nfs/dbraw/zinc/28/52/70/291285270.db2.gz PCZZLTRWCMPYNK-SQJMNOBHSA-N 0 0 422.477 5.421 10 0 biogenic HKAERN CC(C)=CCC[C@@]1(C)C=Cc2c(O)c([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O1 ZINC000014690611 291284988 /nfs/dbraw/zinc/28/49/88/291284988.db2.gz PCZZLTRWCMPYNK-OFVILXPXSA-N 0 0 422.477 5.421 10 0 biogenic HKAERN CC(C)=CCC[C@]1(C)C=Cc2c(O)c([C@H]3CC(=O)c4c(O)cc(O)cc4O3)ccc2O1 ZINC000014690613 291285291 /nfs/dbraw/zinc/28/52/91/291285291.db2.gz PCZZLTRWCMPYNK-PXDATVDWSA-N 0 0 422.477 5.421 10 0 biogenic,in-vitro HKAERN CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O ZINC000014711606 291284712 /nfs/dbraw/zinc/28/47/12/291284712.db2.gz QTEIROMZFSIGNG-HGNLGIJWSA-N 0 0 424.493 5.451 10 0 biogenic HKAERN CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1O)O2 ZINC000014727515 291285781 /nfs/dbraw/zinc/28/57/81/291285781.db2.gz ZTEYEFPSJPSRRA-OAQYLSRUSA-N 0 0 424.493 5.233 10 0 biogenic,in-vitro HKAERN CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1cc(O)cc(O)c1)O2 ZINC000014727551 560225299 /nfs/dbraw/zinc/22/52/99/560225299.db2.gz OKBQXURKDRNMAB-NRFANRHFSA-N 0 0 424.493 5.233 10 0 in-vitro HKAERN Cc1cc2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000014767590 571722492 /nfs/dbraw/zinc/72/24/92/571722492.db2.gz WZVWUSABZGIQJZ-XJGOYTCSSA-N 0 0 416.690 8.532 10 0 endogenous,in-man HKAERN Cc1cc2c(c(C)c1O)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000014767594 571722557 /nfs/dbraw/zinc/72/25/57/571722557.db2.gz WZVWUSABZGIQJZ-TYPXCFOJSA-N 0 0 416.690 8.532 10 0 endogenous,in-man HKAERN Cc1cc2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000014767597 571722650 /nfs/dbraw/zinc/72/26/50/571722650.db2.gz WZVWUSABZGIQJZ-WENCSYSZSA-N 0 0 416.690 8.532 10 0 endogenous,in-man HKAERN Cc1cc2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000014767600 571722546 /nfs/dbraw/zinc/72/25/46/571722546.db2.gz WZVWUSABZGIQJZ-VPYPWEPUSA-N 0 0 416.690 8.532 10 0 endogenous,in-man HKAERN Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C=C2 ZINC000014767655 291297470 /nfs/dbraw/zinc/29/74/70/291297470.db2.gz FEGYJQTVMVOWKC-VHFRWLAGSA-N 0 0 400.647 8.304 10 0 biogenic,in-vitro HKAERN CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4 ZINC000014951190 558681042 /nfs/dbraw/zinc/68/10/42/558681042.db2.gz GDQXJMLXEYSICD-IBGZPJMESA-N 0 0 418.445 5.455 10 0 endogenous,in-man HKAERN CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4 ZINC000014951196 558680934 /nfs/dbraw/zinc/68/09/34/558680934.db2.gz GDQXJMLXEYSICD-LJQANCHMSA-N 0 0 418.445 5.455 10 0 endogenous,in-man HKAERN COc1ccccc1CNc1nc(C)c(-c2ccn(Cc3cccc(F)c3)n2)s1 ZINC000014958739 558683162 /nfs/dbraw/zinc/68/31/62/558683162.db2.gz UMCYPEDKDOSHSY-UHFFFAOYSA-N 0 0 408.502 5.123 10 0 HKAERN CC[C@@H]1c2c(c(OC)c(OC)cc2OC)[C@H](c2cc(OC)c(OC)cc2OC)[C@H]1C ZINC000014966129 558685640 /nfs/dbraw/zinc/68/56/40/558685640.db2.gz ZPOQFZFDKXZAGL-RXSFTSLZSA-N 0 0 416.514 5.013 10 0 endogenous,in-man HKAERN O=C(c1ccc(-c2ccco2)cc1)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1 ZINC000014976191 558689248 /nfs/dbraw/zinc/68/92/48/558689248.db2.gz BPDMMHAQPSVEHE-UHFFFAOYSA-N 0 0 409.913 5.057 10 0 HKAERN CCC(=O)N(Cc1cc2ccc(SC)cc2nc1-c1cccc(OC)c1)C1CC1 ZINC000014977538 568515248 /nfs/dbraw/zinc/51/52/48/568515248.db2.gz JWKAAAYHFQPFDP-UHFFFAOYSA-N 0 0 406.551 5.533 10 0 HKAERN CCOc1ccc(CN2CCOc3c(cc(-c4ccc(OC)cc4)cc3OC)C2)cc1 ZINC000014985877 568709045 /nfs/dbraw/zinc/70/90/45/568709045.db2.gz UNRHBRZYMQMOMZ-UHFFFAOYSA-N 0 0 419.521 5.164 10 0 HKAERN COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2c(F)cccc2F)C3)c1 ZINC000014987896 558693309 /nfs/dbraw/zinc/69/33/09/558693309.db2.gz DKQSHGUSBROTDH-UHFFFAOYSA-N 0 0 411.448 5.044 10 0 HKAERN COc1cccc([C@@H]2CCN(Cc3cccc4c3OCO4)c3ccccc3S2)c1 ZINC000014989581 558693781 /nfs/dbraw/zinc/69/37/81/558693781.db2.gz NUKLZECUVXUQAI-QFIPXVFZSA-N 0 0 405.519 5.668 10 0 HKAERN COc1cccc([C@H]2CCN(Cc3cccc4c3OCO4)c3ccccc3S2)c1 ZINC000014989583 558693841 /nfs/dbraw/zinc/69/38/41/558693841.db2.gz NUKLZECUVXUQAI-JOCHJYFZSA-N 0 0 405.519 5.668 10 0 HKAERN Cc1nn(C)cc1CNCc1cc2cc(C)ccc2nc1OCc1ccccc1Cl ZINC000014994550 558695829 /nfs/dbraw/zinc/69/58/29/558695829.db2.gz SICXFWFMIAOGPN-UHFFFAOYSA-N 0 0 420.944 5.107 10 0 HKAERN Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3sccc3Cl)C2)n1 ZINC000014995191 568722150 /nfs/dbraw/zinc/72/21/50/568722150.db2.gz CRFMNQNBLOBJOG-OAHLLOKOSA-N 0 0 415.921 5.326 10 0 HKAERN Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3sccc3Cl)C2)n1 ZINC000014995193 568722340 /nfs/dbraw/zinc/72/23/40/568722340.db2.gz CRFMNQNBLOBJOG-HNNXBMFYSA-N 0 0 415.921 5.326 10 0 HKAERN Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC[C@@H]1c1nccn1C ZINC000015067362 558710239 /nfs/dbraw/zinc/71/02/39/558710239.db2.gz AAWAHRLSPPBIIC-GOSISDBHSA-N 0 0 404.436 5.130 10 0 HKAERN Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC[C@H]1c1nccn1C ZINC000015067364 558710134 /nfs/dbraw/zinc/71/01/34/558710134.db2.gz AAWAHRLSPPBIIC-SFHVURJKSA-N 0 0 404.436 5.130 10 0 HKAERN Cc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cc1 ZINC000015069152 568749291 /nfs/dbraw/zinc/74/92/91/568749291.db2.gz GPCSNFFBRPGRQV-UHFFFAOYSA-N 0 0 402.519 5.372 10 0 HKAERN CCN1c2cc(NC(=O)NCc3ccc(C)cc3)ccc2Sc2ccccc2C1=O ZINC000015671885 568962386 /nfs/dbraw/zinc/96/23/86/568962386.db2.gz QTIROUFROJUAMI-UHFFFAOYSA-N 0 0 417.534 5.448 10 0 HKAERN Cc1ccc(NC(=O)CCCN2c3cc(C)ccc3Oc3ncccc3C2=O)c(C)c1 ZINC000015680059 568967034 /nfs/dbraw/zinc/96/70/34/568967034.db2.gz DXNODLDSCGDURS-UHFFFAOYSA-N 0 0 415.493 5.178 10 0 HKAERN CCC(=O)Nc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)c1 ZINC000017082736 558814960 /nfs/dbraw/zinc/81/49/60/558814960.db2.gz SQVZFAPPAYWQMP-UHFFFAOYSA-N 0 0 403.551 5.434 10 0 HKAERN Fc1ccccc1NC(=S)N(Cc1ccco1)Cc1ccc(Cl)cc1Cl ZINC000017088179 558817030 /nfs/dbraw/zinc/81/70/30/558817030.db2.gz MLLFVIBOLDOXJG-UHFFFAOYSA-N 0 0 409.313 6.125 10 0 HKAERN S=C(Nc1ccc(Oc2ccccc2)cc1)N(Cc1ccco1)Cc1ccccn1 ZINC000017090373 558819017 /nfs/dbraw/zinc/81/90/17/558819017.db2.gz FIIYTIJCICYGEN-UHFFFAOYSA-N 0 0 415.518 5.866 10 0 HKAERN Fc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccccc2C(F)(F)F)cc1 ZINC000017091813 558820345 /nfs/dbraw/zinc/82/03/45/558820345.db2.gz JPEBANMTBBLHOE-UHFFFAOYSA-N 0 0 419.447 5.639 10 0 HKAERN CC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccccc3)cc12 ZINC000017729429 569357247 /nfs/dbraw/zinc/35/72/47/569357247.db2.gz BOUGMDQQELBKAJ-UHFFFAOYSA-N 0 0 419.278 5.197 10 0 HKAERN C1=N/c2ccccc2CNc2ccccc2/C=N/c2ccccc2CNc2ccccc2/1 ZINC000017889478 569357204 /nfs/dbraw/zinc/35/72/04/569357204.db2.gz VRJYQKAJVJPPEE-DYUOXLSMSA-N 0 0 416.528 6.725 10 0 HKAERN COc1ccc(-c2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)c(C)o2)cc1 ZINC000019744058 558264522 /nfs/dbraw/zinc/26/45/22/558264522.db2.gz OKFNOAWGDFUINT-HXUWFJFHSA-N 0 0 405.523 5.605 10 0 HKAERN COc1ccc(-c2nc(CN3CCC[C@H]3c3nc4ccccc4s3)c(C)o2)cc1 ZINC000019744060 558264490 /nfs/dbraw/zinc/26/44/90/558264490.db2.gz OKFNOAWGDFUINT-FQEVSTJZSA-N 0 0 405.523 5.605 10 0 HKAERN COc1ccc(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(C)n2)cc1OC ZINC000019792679 524038686 /nfs/dbraw/zinc/03/86/86/524038686.db2.gz TVHRICNHKBTCQC-SANMLTNESA-N 0 0 413.521 5.036 10 0 HKAERN COc1ccc(Nc2ncc(C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc32)cc1 ZINC000020113953 558336474 /nfs/dbraw/zinc/33/64/74/558336474.db2.gz JLQFXTOIDISWGU-DGGJZMOXSA-N 0 0 403.526 5.542 10 0 HKAERN COc1ccc(Nc2ncc(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c3ccccc32)cc1 ZINC000020113959 558336523 /nfs/dbraw/zinc/33/65/23/558336523.db2.gz JLQFXTOIDISWGU-QQMNAOGKSA-N 0 0 403.526 5.542 10 0 HKAERN CCOc1cc(C=C2SC(=O)NC2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000020175987 558343792 /nfs/dbraw/zinc/34/37/92/558343792.db2.gz VCOFMLMWKFMAJK-IUXPMGMMSA-N 0 0 424.305 5.295 10 0 HKAERN Cc1cc(OCC(=O)N(Cc2ccccc2)C(C)(C)C)c(C)cc1Br ZINC000020344586 558356355 /nfs/dbraw/zinc/35/63/55/558356355.db2.gz BDZWSEKORIWDHY-UHFFFAOYSA-N 0 0 404.348 5.272 10 0 HKAERN Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1 ZINC000020344917 558356603 /nfs/dbraw/zinc/35/66/03/558356603.db2.gz QZJQMTLQWNBIGV-UHFFFAOYSA-N 0 0 419.350 5.477 10 0 HKAERN Cc1cc(NC(=S)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)ccc1Cl ZINC000020352417 525262266 /nfs/dbraw/zinc/26/22/66/525262266.db2.gz FRFDJSWAMOQQJH-UHFFFAOYSA-N 0 0 424.953 5.776 10 0 HKAERN Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)c1ccc(Cl)cc1 ZINC000020352959 558356890 /nfs/dbraw/zinc/35/68/90/558356890.db2.gz DURYEHJZWVTTMM-UHFFFAOYSA-N 0 0 408.910 6.089 10 0 HKAERN COc1ccc(OC)c(CN(Cc2ccccc2)C(=S)Nc2ccc(C)cc2)c1 ZINC000020367833 524825478 /nfs/dbraw/zinc/82/54/78/524825478.db2.gz IIVRBVKZLYRGNS-UHFFFAOYSA-N 0 0 406.551 5.411 10 0 HKAERN Cc1ccc(OCCOc2ccc(Cl)cc2C=C2SC(=S)NC2=O)cc1 ZINC000020367972 525425062 /nfs/dbraw/zinc/42/50/62/525425062.db2.gz UGPDQTFMKAQAFD-BOPFTXTBSA-N 0 0 405.928 5.435 10 0 HKAERN COc1cc(C=C2SC(=S)NC2=O)ccc1OCCSc1ccc(C)cc1 ZINC000020368370 558358784 /nfs/dbraw/zinc/35/87/84/558358784.db2.gz DCKZGCRNZQUJNN-PDGQHHTCSA-N 0 0 417.577 5.504 10 0 HKAERN Cc1ccccc1-c1sc(=S)n2c1n(Cc1cccnc1)c(=O)c1ccccc12 ZINC000020378764 568602318 /nfs/dbraw/zinc/60/23/18/568602318.db2.gz CWBOCWOFIAOCDZ-UHFFFAOYSA-N 0 0 415.543 5.464 10 0 HKAERN Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)NCc4cccs4)cc32)cc1 ZINC000020385869 571314702 /nfs/dbraw/zinc/31/47/02/571314702.db2.gz TUJFQWBDALXOES-UHFFFAOYSA-N 0 0 423.563 5.017 10 0 HKAERN O=C(Nc1cccc(Cl)c1)N(Cc1ccc(C(F)(F)F)cc1)Cc1cccnc1 ZINC000020437485 558363230 /nfs/dbraw/zinc/36/32/30/558363230.db2.gz HZJKGEJGVXQVEN-UHFFFAOYSA-N 0 0 419.834 5.988 10 0 HKAERN FC(F)(F)c1cc(NC(=S)N(Cc2cccnc2)C2CCCC2)ccc1Cl ZINC000020479265 558374823 /nfs/dbraw/zinc/37/48/23/558374823.db2.gz VDNWISJPYSAHPE-UHFFFAOYSA-N 0 0 413.896 5.895 10 0 HKAERN Fc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccc(Cl)cc2Cl)cc1 ZINC000020479326 558374741 /nfs/dbraw/zinc/37/47/41/558374741.db2.gz VESAEAOEEUYOSS-UHFFFAOYSA-N 0 0 420.340 5.927 10 0 HKAERN O=C(Nc1cc(C(F)(F)F)ccc1Oc1cc(Cl)ccc1Cl)c1ccco1 ZINC000020479563 558375007 /nfs/dbraw/zinc/37/50/07/558375007.db2.gz PIGIDXKPKDVIQI-UHFFFAOYSA-N 0 0 416.182 6.650 10 0 HKAERN Fc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccccc2C(F)(F)F)c1 ZINC000020494866 558379950 /nfs/dbraw/zinc/37/99/50/558379950.db2.gz PDWYJAQAOIRVTK-UHFFFAOYSA-N 0 0 419.447 5.639 10 0 HKAERN Fc1ccccc1CN(C(=S)Nc1cc(Cl)ccc1C(F)(F)F)C1CC1 ZINC000020494934 558379880 /nfs/dbraw/zinc/37/98/80/558379880.db2.gz CQOYBJVATWARDT-UHFFFAOYSA-N 0 0 402.844 5.859 10 0 HKAERN Fc1ccc(NC(=S)N(Cc2ccccc2Cl)C[C@@H]2CCCO2)cc1Cl ZINC000020494949 558379946 /nfs/dbraw/zinc/37/99/46/558379946.db2.gz CVMKXZDEKHZBQW-HNNXBMFYSA-N 0 0 413.345 5.511 10 0 HKAERN Fc1ccc(NC(=S)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1Cl ZINC000020494951 526353552 /nfs/dbraw/zinc/35/35/52/526353552.db2.gz CVMKXZDEKHZBQW-OAHLLOKOSA-N 0 0 413.345 5.511 10 0 HKAERN Clc1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc(Cl)cc2)s1 ZINC000020508940 558381582 /nfs/dbraw/zinc/38/15/82/558381582.db2.gz FXEIUVFJMAZKNY-ATJXCDBQSA-N 0 0 417.386 6.866 10 0 HKAERN Cc1ncc(CO)c2c1Oc1nc(-c3cccc(Cl)c3)nc(SC(F)F)c1C2 ZINC000020515694 568623188 /nfs/dbraw/zinc/62/31/88/568623188.db2.gz ISDRTUIWBXKDSF-UHFFFAOYSA-N 0 0 421.856 5.004 10 0 HKAERN O=C(CCCc1ccc(Cl)cc1Cl)Nc1nnc(CCc2ccccc2)s1 ZINC000020522292 526455752 /nfs/dbraw/zinc/45/57/52/526455752.db2.gz CTIUYJCEHJYDQW-UHFFFAOYSA-N 0 0 420.365 5.592 10 0 HKAERN S=C(Nc1ccc(Oc2ccccc2)cc1)N(Cc1ccco1)Cc1ccncc1 ZINC000020530025 526385800 /nfs/dbraw/zinc/38/58/00/526385800.db2.gz BIPUZTPAQXJUPY-UHFFFAOYSA-N 0 0 415.518 5.866 10 0 HKAERN O=S1(=O)c2ccccc2-c2cc(-c3nc4ccccc4nc3-c3ccccc3)ccc21 ZINC000020530226 558383954 /nfs/dbraw/zinc/38/39/54/558383954.db2.gz ZRAHHQZYPIJGMY-UHFFFAOYSA-N 0 0 420.493 5.777 10 0 HKAERN Fc1ccc(-n2cccn2)c(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2ccccn2)c1 ZINC000020543176 526321105 /nfs/dbraw/zinc/32/11/05/526321105.db2.gz AUAMTHSHCUBFOX-SANMLTNESA-N 0 0 423.495 5.035 10 0 HKAERN Fc1ccc(-n2cccn2)c(CN2CCc3c4ccccc4[nH]c3[C@H]2c2ccccn2)c1 ZINC000020543178 526320976 /nfs/dbraw/zinc/32/09/76/526320976.db2.gz AUAMTHSHCUBFOX-AREMUKBSSA-N 0 0 423.495 5.035 10 0 HKAERN C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)CC(=O)c1ccccc1 ZINC000020568625 559286683 /nfs/dbraw/zinc/28/66/83/559286683.db2.gz OLKQLZLMLDNJIA-IHFIBMCWSA-N 0 0 404.550 5.298 10 0 HKAERN O=C(NCc1ccccn1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc21 ZINC000020731894 568641000 /nfs/dbraw/zinc/64/10/00/568641000.db2.gz IHHVJESZHXPCIG-UHFFFAOYSA-N 0 0 422.410 5.322 10 0 HKAERN COc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873906 558418352 /nfs/dbraw/zinc/41/83/52/558418352.db2.gz DBZCYNKVSLQOGZ-UHFFFAOYSA-N 0 0 416.315 5.228 10 0 HKAERN Cc1ccc(COc2ccc3ccccc3c2C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000020874220 558418537 /nfs/dbraw/zinc/41/85/37/558418537.db2.gz MQJXXCNJLAFJOJ-UHFFFAOYSA-N 0 0 411.501 5.715 10 0 HKAERN Clc1ccccc1CNCc1ccc(-c2ccc(Br)cc2Cl)o1 ZINC000020875615 558419216 /nfs/dbraw/zinc/41/92/16/558419216.db2.gz FFVNLWCJXXAALP-UHFFFAOYSA-N 0 0 411.126 6.306 10 0 HKAERN O=C([O-])c1ccc(C[NH2+]Cc2ccc(-c3ccc(Br)cc3Cl)o2)cc1 ZINC000020875677 558419206 /nfs/dbraw/zinc/41/92/06/558419206.db2.gz UOVTVAHBGQNXPK-UHFFFAOYSA-N 0 0 420.690 5.351 10 0 HKAERN Cc1cc(-c2ccc(C[NH2+]Cc3ccc(C(=O)[O-])cc3)o2)ccc1Br ZINC000020875815 558419124 /nfs/dbraw/zinc/41/91/24/558419124.db2.gz KGXFFWVHFJPHDX-UHFFFAOYSA-N 0 0 400.272 5.006 10 0 HKAERN Cc1cc(Br)ccc1-c1ccc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)o1 ZINC000020875945 558419200 /nfs/dbraw/zinc/41/92/00/558419200.db2.gz LLPRSZNMWJSBQY-UHFFFAOYSA-N 0 0 400.272 5.006 10 0 HKAERN COc1cccc(CNCc2ccccc2Cl)c1OCc1ccc(F)cc1Cl ZINC000020876184 558419092 /nfs/dbraw/zinc/41/90/92/558419092.db2.gz LZDGOOJKAAIFLW-UHFFFAOYSA-N 0 0 420.311 6.010 10 0 HKAERN CCCOc1c(Cl)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1Cl ZINC000020926519 558423594 /nfs/dbraw/zinc/42/35/94/558423594.db2.gz IKKRMMACJJWMDA-IBGZPJMESA-N 0 0 421.324 5.049 10 0 HKAERN CCCOc1c(Cl)cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1Cl ZINC000020926524 558423605 /nfs/dbraw/zinc/42/36/05/558423605.db2.gz IKKRMMACJJWMDA-LJQANCHMSA-N 0 0 421.324 5.049 10 0 HKAERN CCCOc1c(Cl)cc(Cl)cc1C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020930317 558424193 /nfs/dbraw/zinc/42/41/93/558424193.db2.gz JEDGECIRPFWVDI-IBGZPJMESA-N 0 0 421.324 5.049 10 0 HKAERN CCCOc1c(Cl)cc(Cl)cc1C[NH2+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000020930323 558424163 /nfs/dbraw/zinc/42/41/63/558424163.db2.gz JEDGECIRPFWVDI-LJQANCHMSA-N 0 0 421.324 5.049 10 0 HKAERN Cc1ccc(CN2c3sc4c(c3C(c3ccc(F)cc3)=NCC2=O)CCCC4)cc1 ZINC000021021713 568658301 /nfs/dbraw/zinc/65/83/01/568658301.db2.gz WZRFTXSRSJPFDG-UHFFFAOYSA-N 0 0 418.537 5.459 10 0 HKAERN CN1c2cc(Cl)c(Cl)c(Cl)c2-c2cc(Cl)c(Cl)cc2S1(=O)=O ZINC000021299183 132472365 /nfs/dbraw/zinc/47/23/65/132472365.db2.gz GLGCPQLUVFHGJW-UHFFFAOYSA-N 0 0 417.528 5.759 10 0 HKAERN Cc1ccc(-c2coc(-c3ccc(NC(=O)Nc4ccc5c(c4)CCC5)cc3)n2)cc1 ZINC000021356891 558437185 /nfs/dbraw/zinc/43/71/85/558437185.db2.gz BIDPSQIEOGVHBV-UHFFFAOYSA-N 0 0 409.489 6.450 10 0 HKAERN COc1ccc(Cl)cc1NC(=O)c1cnc2c(-c3cccc(C)c3)c(C)nn2c1C ZINC000021914491 558971424 /nfs/dbraw/zinc/97/14/24/558971424.db2.gz IPWBSMQNQROIRG-UHFFFAOYSA-N 0 0 420.900 5.236 10 0 HKAERN Cc1c(CC(=O)[C@@H]2[C@@H](/C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 ZINC000021983883 525695325 /nfs/dbraw/zinc/69/53/25/525695325.db2.gz URDFVRKNOVHDTP-VBNXPOJISA-N 0 0 406.875 6.731 10 0 HKAERN Cc1c(CC(=O)[C@H]2[C@@H](/C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 ZINC000021983885 525696189 /nfs/dbraw/zinc/69/61/89/525696189.db2.gz URDFVRKNOVHDTP-INQHFZPMSA-N 0 0 406.875 6.731 10 0 HKAERN Cc1c(CC(=O)[C@@H]2[C@H](/C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 ZINC000021983887 525696099 /nfs/dbraw/zinc/69/60/99/525696099.db2.gz URDFVRKNOVHDTP-KKEMCUSMSA-N 0 0 406.875 6.731 10 0 HKAERN Cc1c(CC(=O)[C@H]2[C@H](/C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 ZINC000021983889 525696548 /nfs/dbraw/zinc/69/65/48/525696548.db2.gz URDFVRKNOVHDTP-ROGNRHRKSA-N 0 0 406.875 6.731 10 0 HKAERN O=C(CC[C@@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 ZINC000022059278 568764519 /nfs/dbraw/zinc/76/45/19/568764519.db2.gz UEPZDXMEEKCJSP-JTHBVZDNSA-N 0 0 407.416 5.038 10 0 in-vitro HKAERN Clc1ccc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1Cl ZINC000023250058 558545865 /nfs/dbraw/zinc/54/58/65/558545865.db2.gz OBUBKYJVBHUZQX-UHFFFAOYSA-N 0 0 404.168 5.618 10 0 HKAERN COc1cccc(CCNC(=O)c2cc(-c3ccc(C4CCCCC4)cc3)on2)c1 ZINC000023305482 559095424 /nfs/dbraw/zinc/09/54/24/559095424.db2.gz DURMYJUPPFDRMM-UHFFFAOYSA-N 0 0 404.510 5.370 10 0 HKAERN O=C(COc1ccc(Cl)cc1)N(Cc1nc2cc(Cl)ccc2o1)C1CCCC1 ZINC000023310419 526951081 /nfs/dbraw/zinc/95/10/81/526951081.db2.gz YBZFMWUZAZWTRQ-UHFFFAOYSA-N 0 0 419.308 5.485 10 0 HKAERN C[C@@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)s1)c1ccc(Br)cc1 ZINC000023327125 559154849 /nfs/dbraw/zinc/15/48/49/559154849.db2.gz PBGKWWUTKMCDLK-LLVKDONJSA-N 0 0 422.294 5.947 10 0 HKAERN C[C@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)s1)c1ccc(Br)cc1 ZINC000023327129 559154796 /nfs/dbraw/zinc/15/47/96/559154796.db2.gz PBGKWWUTKMCDLK-NSHDSACASA-N 0 0 422.294 5.947 10 0 HKAERN Clc1ccc(SCc2csc(Cc3ccc4c(c3)OCO4)n2)cc1Cl ZINC000023327366 559154906 /nfs/dbraw/zinc/15/49/06/559154906.db2.gz QYDXLWOKUWEDEC-UHFFFAOYSA-N 0 0 410.347 6.062 10 0 HKAERN FC(F)(F)c1cccc(SCc2csc(Cc3ccc4c(c3)OCO4)n2)c1 ZINC000023330623 559169053 /nfs/dbraw/zinc/16/90/53/559169053.db2.gz XUYVIHGLNPMUJZ-UHFFFAOYSA-N 0 0 409.454 5.774 10 0 HKAERN Fc1ccc(Cc2nc(CSc3cccc(C(F)(F)F)c3)cs2)c(Cl)c1 ZINC000023330742 558549449 /nfs/dbraw/zinc/54/94/49/558549449.db2.gz SNDKSFXJTUQNCW-UHFFFAOYSA-N 0 0 417.880 6.838 10 0 HKAERN C/C=C/C(=O)Nc1c2ccn(Cc3ccccc3F)c2ccc1OC(=O)N(CC)CC ZINC000023331552 559170294 /nfs/dbraw/zinc/17/02/94/559170294.db2.gz RSRVROGSDQIDBP-RUDMXATFSA-N 0 0 423.488 5.184 10 0 HKAERN CC(=O)c1cccc(NC(=O)N2CCc3ccccc3[C@@H]2c2ccccc2Cl)c1 ZINC000023333692 558549716 /nfs/dbraw/zinc/54/97/16/558549716.db2.gz XPHLATQRAUTCSS-HSZRJFAPSA-N 0 0 404.897 5.722 10 0 HKAERN CC(=O)c1cccc(NC(=O)N2CCc3ccccc3[C@H]2c2ccccc2Cl)c1 ZINC000023333694 558549777 /nfs/dbraw/zinc/54/97/77/558549777.db2.gz XPHLATQRAUTCSS-QHCPKHFHSA-N 0 0 404.897 5.722 10 0 HKAERN CCC(CC)C(=O)Nc1cccc(-c2cccc(-c3ccc4c(c3)NC(=O)CO4)n2)c1 ZINC000023335305 568825469 /nfs/dbraw/zinc/82/54/69/568825469.db2.gz OJZHXPDBYXXSTR-UHFFFAOYSA-N 0 0 415.493 5.121 10 0 HKAERN C[C@@H]1CCCN(C(=O)c2cncn2-c2cccc(-c3ccccc3C(F)(F)F)c2)C1 ZINC000023335351 568825510 /nfs/dbraw/zinc/82/55/10/568825510.db2.gz RBUQNQFVXPFVOZ-MRXNPFEDSA-N 0 0 413.443 5.430 10 0 HKAERN C[C@H]1CCCN(C(=O)c2cncn2-c2cccc(-c3ccccc3C(F)(F)F)c2)C1 ZINC000023335352 568825482 /nfs/dbraw/zinc/82/54/82/568825482.db2.gz RBUQNQFVXPFVOZ-INIZCTEOSA-N 0 0 413.443 5.430 10 0 HKAERN CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3nc2-c2ccc(OC)c(F)c2)cc1 ZINC000023336653 559172528 /nfs/dbraw/zinc/17/25/28/559172528.db2.gz BJZXUAOMISLMIU-MRXNPFEDSA-N 0 0 402.469 5.714 10 0 HKAERN CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3nc2-c2ccc(OC)c(F)c2)cc1 ZINC000023336654 559172520 /nfs/dbraw/zinc/17/25/20/559172520.db2.gz BJZXUAOMISLMIU-INIZCTEOSA-N 0 0 402.469 5.714 10 0 HKAERN O=C(c1ccco1)N(Cc1nc2cc(Cl)ccc2o1)Cc1cccc(Cl)c1 ZINC000023435014 559174521 /nfs/dbraw/zinc/17/45/21/559174521.db2.gz JZYJEKSMFKZUGT-UHFFFAOYSA-N 0 0 401.249 5.570 10 0 HKAERN Clc1ccc(Cc2nc(CSc3nc4ccccc4o3)cs2)cc1Cl ZINC000023440127 559174855 /nfs/dbraw/zinc/17/48/55/559174855.db2.gz QVAUSKPSNKTQSG-UHFFFAOYSA-N 0 0 407.347 6.474 10 0 HKAERN COc1cccc(-c2cc(-c3ccc(C(=O)NCc4ccccc4Cl)cc3)n[nH]2)c1 ZINC000023441424 559174922 /nfs/dbraw/zinc/17/49/22/559174922.db2.gz QLRBCFBMBDDZFA-UHFFFAOYSA-N 0 0 417.896 5.336 10 0 HKAERN O=C(NCc1ccc(-c2nc(-c3ccc(F)cc3)c[nH]2)cc1)c1cc(Cl)ccc1F ZINC000023442953 559174988 /nfs/dbraw/zinc/17/49/88/559174988.db2.gz SBRFYZKIASBWHT-UHFFFAOYSA-N 0 0 423.850 5.605 10 0 HKAERN Cc1cc(C(=O)NCc2cccc(-c3nc(-c4ccc(F)cc4)c[nH]3)c2)cc(Cl)n1 ZINC000023446120 559175348 /nfs/dbraw/zinc/17/53/48/559175348.db2.gz WGXCORRCXYLXRV-UHFFFAOYSA-N 0 0 420.875 5.170 10 0 HKAERN O=C(NCC1CC1)c1cncn1-c1cccc(-c2ccc(Oc3ccccc3)cc2)c1 ZINC000023446221 568825544 /nfs/dbraw/zinc/82/55/44/568825544.db2.gz SMGZOTIQSNHNCG-UHFFFAOYSA-N 0 0 409.489 5.471 10 0 HKAERN C[C@@H](NC(=O)c1ccc(-c2ccc3c(c2)OCO3)s1)c1cccc2ccccc21 ZINC000023452155 525317865 /nfs/dbraw/zinc/31/78/65/525317865.db2.gz MTGWPLOHWMALOU-OAHLLOKOSA-N 0 0 401.487 5.788 10 0 HKAERN C[C@H](NC(=O)c1ccc(-c2ccc3c(c2)OCO3)s1)c1cccc2ccccc21 ZINC000023452158 525204310 /nfs/dbraw/zinc/20/43/10/525204310.db2.gz MTGWPLOHWMALOU-HNNXBMFYSA-N 0 0 401.487 5.788 10 0 HKAERN CCOC(=O)c1ccc2c(c1)nc(SCc1ccc(F)cc1)n2Cc1ccccn1 ZINC000023454426 559176027 /nfs/dbraw/zinc/17/60/27/559176027.db2.gz PIKGNEQRRJSCCB-UHFFFAOYSA-N 0 0 421.497 5.088 10 0 HKAERN CCOC(=O)c1ccc(-n2cnc3cc(C)c(C)cc32)c(NC(=O)c2ccccc2)c1 ZINC000023457042 559176260 /nfs/dbraw/zinc/17/62/60/559176260.db2.gz YSMVUJLLKLTNKP-UHFFFAOYSA-N 0 0 413.477 5.071 10 0 HKAERN COc1ccc(-c2ccc3nc(-c4c(F)cccc4OC)oc3c2)c(OC)c1OC ZINC000023458901 559175625 /nfs/dbraw/zinc/17/56/25/559175625.db2.gz LVPNCBCTGXIYTB-UHFFFAOYSA-N 0 0 409.413 5.335 10 0 HKAERN CN(CCc1ccccc1)c1nc(-c2ccc(-c3ccccc3)cc2)nc2ccccc21 ZINC000025150455 568754326 /nfs/dbraw/zinc/75/43/26/568754326.db2.gz YZMHVLHPNWUTHM-UHFFFAOYSA-N 0 0 415.540 6.643 10 0 HKAERN O=C(Nc1ccccc1)/C(=C\c1ccccc1)C(=O)Nc1ccc(Br)cc1 ZINC000027520474 569327952 /nfs/dbraw/zinc/32/79/52/569327952.db2.gz WLIRLGGGLXIRNU-HMMYKYKNSA-N 0 0 421.294 5.110 10 0 HKAERN O=C(Nc1cccc(Br)c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000028355730 558699722 /nfs/dbraw/zinc/69/97/22/558699722.db2.gz LNZPZPUQTXOTOR-UHFFFAOYSA-N 0 0 411.082 6.268 10 0 HKAERN O=C(Nc1cccc(Br)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000028355737 558699812 /nfs/dbraw/zinc/69/98/12/558699812.db2.gz FALJZVSEWGXHLR-UHFFFAOYSA-N 0 0 411.082 6.268 10 0 HKAERN CCCC(CCC)N1CCn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c32 ZINC000028465228 132492996 /nfs/dbraw/zinc/49/29/96/132492996.db2.gz AKLMUGFDGONMAA-UHFFFAOYSA-N 0 0 417.384 6.502 10 0 HKAERN C[C@@]12CC[C@H]([C@]3(C)CCC(=O)O3)[C@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C ZINC000028639129 560091651 /nfs/dbraw/zinc/09/16/51/560091651.db2.gz NOLGXQBEFHYZHI-QPBHWVAKSA-N 0 0 414.630 6.336 10 0 biogenic,in-vitro HKAERN C[C@@]12CC[C@H]([C@]3(C)CCC(=O)O3)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000028639135 560091649 /nfs/dbraw/zinc/09/16/49/560091649.db2.gz AHDUWGQSZYSNEY-HUOCPXEISA-N 0 0 416.646 6.128 10 0 biogenic,in-vitro HKAERN CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000028876470 574413987 /nfs/dbraw/zinc/41/39/87/574413987.db2.gz YSKVBPGQYRAUQO-XCFYOIDPSA-N 0 0 414.718 8.025 10 0 endogenous,in-man HKAERN CNc1cc(Oc2ccc3c(cccc3C(=O)Nc3ccc(Cl)cc3)c2)ncn1 ZINC000029134933 581095574 /nfs/dbraw/zinc/09/55/74/581095574.db2.gz AQVFWRSBDBVMFI-UHFFFAOYSA-N 0 0 404.857 5.370 10 0 HKAERN C/C=C(/CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000030729696 574413997 /nfs/dbraw/zinc/41/39/97/574413997.db2.gz XPRWWANUPMYKMF-KHTXEUEFSA-N 0 0 410.686 7.865 10 0 endogenous,in-man HKAERN C/C=C(/CC[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000030729704 574414006 /nfs/dbraw/zinc/41/40/06/574414006.db2.gz XPRWWANUPMYKMF-JAGAOIHCSA-N 0 0 410.686 7.865 10 0 endogenous,in-man HKAERN CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000030729733 571742220 /nfs/dbraw/zinc/74/22/20/571742220.db2.gz DDJMOMHMVFXEQF-JBQSTXLYSA-N 0 0 400.691 7.923 10 0 endogenous,in-man HKAERN CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000030729824 571741885 /nfs/dbraw/zinc/74/18/85/571741885.db2.gz XGIZPVUTLMXXTK-VNSZYHACSA-N 0 0 416.690 6.894 10 0 endogenous,in-man HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000030730049 574414004 /nfs/dbraw/zinc/41/40/04/574414004.db2.gz FYHRVINOXYETMN-RPEBBDFASA-N 0 0 414.718 8.169 10 0 endogenous,in-man HKAERN Cc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNc4ccccn4)C=C3C)o2)cc1 ZINC000030883185 291290611 /nfs/dbraw/zinc/29/06/11/291290611.db2.gz WVPOKSPRJOBKGE-VABKMULXSA-N 0 0 416.569 5.949 10 0 HKAERN Oc1cc(O)c2c(c1)CCCCCCCCC/C=C\CCCc1cc(O)c-2c(O)c1 ZINC000031168860 291298846 /nfs/dbraw/zinc/29/88/46/291298846.db2.gz KTLZDUANNXLDEG-ALCCZGGFSA-N 0 0 410.554 6.732 10 0 HKAERN Cc1cc(C(=O)N(Cc2ccccc2)[C@@H](C)C2C(C)(C)C2(C)C)c(Cl)cc1Cl ZINC000032106411 569357832 /nfs/dbraw/zinc/35/78/32/569357832.db2.gz NWASAMQYBJGAFY-INIZCTEOSA-N 0 0 418.408 7.015 10 0 HKAERN Cc1cc(C(=O)N(Cc2ccccc2)[C@H](C)C2C(C)(C)C2(C)C)c(Cl)cc1Cl ZINC000032106412 569357824 /nfs/dbraw/zinc/35/78/24/569357824.db2.gz NWASAMQYBJGAFY-MRXNPFEDSA-N 0 0 418.408 7.015 10 0 HKAERN C=COc1ccc(-c2ccc(C(=O)Oc3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000032106515 569357849 /nfs/dbraw/zinc/35/78/49/569357849.db2.gz PDSYYACDBJLBMO-UHFFFAOYSA-N 0 0 422.480 6.771 10 0 HKAERN COc1ccc2c(c1)oc(-c1ccc(OC)c(OCc3ccccc3)c1)c(OC)c2=O ZINC000032286153 525608146 /nfs/dbraw/zinc/60/81/46/525608146.db2.gz GNHKQNSNYQHQOM-UHFFFAOYSA-N 0 0 418.445 5.065 10 0 HKAERN CC(C)=CCC/C(C)=C\CC/C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000032303392 519403773 /nfs/dbraw/zinc/40/37/73/519403773.db2.gz RZFHLOLGZPDCHJ-SAOMPGFLSA-N 0 0 424.669 8.601 10 0 HKAERN CC(C)=CCC/C(C)=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 ZINC000032303393 519403294 /nfs/dbraw/zinc/40/32/94/519403294.db2.gz RZFHLOLGZPDCHJ-DLQZEEBKSA-N 0 0 424.669 8.601 10 0 HKAERN CSc1ccccc1C(=O)Nc1cnc(C)n1-c1nc(-c2ccccc2)cs1 ZINC000032642111 526153466 /nfs/dbraw/zinc/15/34/66/526153466.db2.gz ATUWEAXEZNPDIZ-UHFFFAOYSA-N 0 0 406.536 5.278 10 0 HKAERN Cc1ncc(NC(=O)c2cc3ccccc3o2)n1-c1nc(-c2ccccc2)cs1 ZINC000032642156 527299967 /nfs/dbraw/zinc/29/99/67/527299967.db2.gz HUPZXLFUHNSLNQ-UHFFFAOYSA-N 0 0 400.463 5.303 10 0 HKAERN Cc1ncc(NC(=O)c2ccc(Cl)cc2)n1-c1nc(-c2cccs2)cs1 ZINC000032642166 527300499 /nfs/dbraw/zinc/30/04/99/527300499.db2.gz DKCDXQLFUOJCKD-UHFFFAOYSA-N 0 0 400.916 5.271 10 0 HKAERN O=C(c1ccco1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 ZINC000032677778 526831897 /nfs/dbraw/zinc/83/18/97/526831897.db2.gz SBJLBYZBOIPTTD-PMFNZQAOSA-N 0 0 418.443 5.995 10 0 HKAERN O=C(c1ccco1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 ZINC000032677781 526832351 /nfs/dbraw/zinc/83/23/51/526832351.db2.gz SBJLBYZBOIPTTD-MFNCEHKZSA-N 0 0 418.443 5.995 10 0 HKAERN CCOC(=O)c1ccc(Nc2ncnc3c2c(C)c(C)n3-c2ccc(F)c(F)c2)cc1 ZINC000032960456 521522660 /nfs/dbraw/zinc/52/26/60/521522660.db2.gz QAVARPZEGXTBPT-UHFFFAOYSA-N 0 0 422.435 5.236 10 0 HKAERN O=C(NCCC1=CCCCC1)c1cccc(Nc2ccc(-c3ccc(F)cc3)nn2)c1 ZINC000032996956 558758045 /nfs/dbraw/zinc/75/80/45/558758045.db2.gz NNJYUGHFXAUFMN-UHFFFAOYSA-N 0 0 416.500 5.647 10 0 HKAERN CN(Cc1ccccc1)C(=O)c1cccc(Nc2ccnc(-c3ccc(F)cc3)n2)c1 ZINC000033025206 558844916 /nfs/dbraw/zinc/84/49/16/558844916.db2.gz UFZCABDFUCJVLD-UHFFFAOYSA-N 0 0 412.468 5.299 10 0 HKAERN CCOC(=O)c1cccc(NC(=O)c2cc(C)nc3c(-c4ccc(C)cc4)cccc23)c1 ZINC000033036876 521543457 /nfs/dbraw/zinc/54/34/57/521543457.db2.gz FTJVQWCGNNAYPC-UHFFFAOYSA-N 0 0 424.500 5.948 10 0 HKAERN COc1cc(C(=O)Nc2cccc(-c3ccc4ccccc4n3)c2)cc(OC)c1OC ZINC000033113783 558875508 /nfs/dbraw/zinc/87/55/08/558875508.db2.gz LCGYVXJSKCZEAQ-UHFFFAOYSA-N 0 0 414.461 5.180 10 0 HKAERN COc1ccc(NC(=O)Nc2c3cc(F)ccc3[nH]c2-c2ccncc2)c(OC)c1 ZINC000033130809 571315821 /nfs/dbraw/zinc/31/58/21/571315821.db2.gz NMIQYYNOSIURNM-UHFFFAOYSA-N 0 0 406.417 5.030 10 0 HKAERN COc1ccc(Cl)cc1NC(=O)C1CCN(c2nccc3sc(C)cc32)CC1 ZINC000033171983 571309136 /nfs/dbraw/zinc/30/91/36/571309136.db2.gz REVKCRHMDUYHOT-UHFFFAOYSA-N 0 0 415.946 5.122 10 0 HKAERN Cc1cc2c(ccnc2N2CCC(C(=O)Nc3cccc(Cl)c3F)CC2)s1 ZINC000033171998 558900797 /nfs/dbraw/zinc/90/07/97/558900797.db2.gz QJKDCGVHYCKTAZ-UHFFFAOYSA-N 0 0 403.910 5.252 10 0 HKAERN O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(-c2noc(C3CC3)n2)cc1 ZINC000033254266 558918278 /nfs/dbraw/zinc/91/82/78/558918278.db2.gz YRSPGILMCRPEBK-UHFFFAOYSA-N 0 0 421.460 5.410 10 0 HKAERN Cc1cc(C)cc(NC(=O)N2Cc3c4c(sc3-n3cccc3[C@@H]2C)CN(C)CC4)c1 ZINC000033265605 558985703 /nfs/dbraw/zinc/98/57/03/558985703.db2.gz ACNZLVANIVKWDC-KRWDZBQOSA-N 0 0 420.582 5.252 10 0 HKAERN Cc1cc(C)cc(NC(=O)N2Cc3c4c(sc3-n3cccc3[C@H]2C)CN(C)CC4)c1 ZINC000033265606 558985781 /nfs/dbraw/zinc/98/57/81/558985781.db2.gz ACNZLVANIVKWDC-QGZVFWFLSA-N 0 0 420.582 5.252 10 0 HKAERN Nc1cc(-c2ccc(F)cc2)nn1-c1nc(-c2ccc(Br)cc2)cs1 ZINC000033413640 558768530 /nfs/dbraw/zinc/76/85/30/558768530.db2.gz HHTPJKNFUQBRFG-UHFFFAOYSA-N 0 0 415.291 5.147 10 0 HKAERN COC(=O)c1c(NC(=O)/C=C\c2ccco2)sc(C)c1-c1ccc(Cl)cc1 ZINC000033684389 521762563 /nfs/dbraw/zinc/76/25/63/521762563.db2.gz UGMBYRPIHJWYHF-KTKRTIGZSA-N 0 0 401.871 5.408 10 0 HKAERN CCOc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(SC)cc2)cc1 ZINC000033712617 559233612 /nfs/dbraw/zinc/23/36/12/559233612.db2.gz KBEOZLHJWLZBJJ-JOCHJYFZSA-N 0 0 407.539 5.246 10 0 HKAERN CCOc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2ccc(SC)cc2)cc1 ZINC000033712619 559233746 /nfs/dbraw/zinc/23/37/46/559233746.db2.gz KBEOZLHJWLZBJJ-QFIPXVFZSA-N 0 0 407.539 5.246 10 0 HKAERN CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000033820605 291288472 /nfs/dbraw/zinc/28/84/72/291288472.db2.gz ARYTXMNEANMLMU-OZEQXKMUSA-N 0 0 402.707 7.715 10 0 biogenic,in-vitro HKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000033902367 560087857 /nfs/dbraw/zinc/08/78/57/560087857.db2.gz YSKVBPGQYRAUQO-UBCZCFGNSA-N 0 0 414.718 8.025 10 0 biogenic HKAERN CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000033903762 291292508 /nfs/dbraw/zinc/29/25/08/291292508.db2.gz LGJMUZUPVCAVPU-RMEUMSAISA-N 0 0 416.734 8.105 10 0 biogenic,in-vitro HKAERN Fc1ccc(-c2cc(-c3ccccc3)c(N3CCN(c4ccccc4)CC3)nn2)cc1 ZINC000033940834 132227761 /nfs/dbraw/zinc/22/77/61/132227761.db2.gz RSJOSFPGRLWVAY-UHFFFAOYSA-N 0 0 410.496 5.276 10 0 HKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000034187470 291289114 /nfs/dbraw/zinc/28/91/14/291289114.db2.gz FNKOKHZCQSJJOQ-LAPMKBIWSA-N 0 0 424.713 8.089 10 0 biogenic,in-vitro HKAERN O=C(Nc1cnc(-c2cc(C(F)(F)F)ccc2Cl)cn1)c1c(F)cccc1F ZINC000034661334 568416487 /nfs/dbraw/zinc/41/64/87/568416487.db2.gz LWJKSVUJZBEXCH-UHFFFAOYSA-N 0 0 413.733 5.346 10 0 HKAERN O=C(Nc1ccc(F)cc1)c1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000034684584 132795335 /nfs/dbraw/zinc/79/53/35/132795335.db2.gz XNBHKFRZAFTVOR-UHFFFAOYSA-N 0 0 423.919 5.054 10 0 HKAERN Cc1ccc(C)c(COc2ccc(-c3nc(C(=O)Nc4ccccc4)cs3)cc2)c1 ZINC000034711808 557391076 /nfs/dbraw/zinc/39/10/76/557391076.db2.gz FOBWXJKICMSRGB-UHFFFAOYSA-N 0 0 414.530 6.258 10 0 HKAERN O=C(Nc1ccccc1)c1csc(-c2ccc(OCc3c(F)cccc3F)cc2)n1 ZINC000034711879 557391436 /nfs/dbraw/zinc/39/14/36/557391436.db2.gz LJPJUWXNXFUOQG-UHFFFAOYSA-N 0 0 422.456 5.920 10 0 HKAERN CCNC(=O)c1csc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)n1 ZINC000034711976 557391764 /nfs/dbraw/zinc/39/17/64/557391764.db2.gz KGHRSKZOSRBADX-UHFFFAOYSA-N 0 0 406.429 5.158 10 0 HKAERN CCN(C)C(=O)c1csc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)n1 ZINC000034711991 571313683 /nfs/dbraw/zinc/31/36/83/571313683.db2.gz XTGZBIXJIFHLNS-UHFFFAOYSA-N 0 0 420.456 5.500 10 0 HKAERN CCN(C)C(=O)c1csc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)n1 ZINC000034712645 571313795 /nfs/dbraw/zinc/31/37/95/571313795.db2.gz SRVOHTSWBHQISE-UHFFFAOYSA-N 0 0 420.456 5.500 10 0 HKAERN O=C(NC1CC1)c1csc(-c2cccc(OCc3cccc(C(F)(F)F)c3)c2)n1 ZINC000034712923 568818935 /nfs/dbraw/zinc/81/89/35/568818935.db2.gz CFHOWXVAFYIDPO-UHFFFAOYSA-N 0 0 418.440 5.300 10 0 HKAERN CC(C)NC(=O)c1csc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)n1 ZINC000034712991 557392584 /nfs/dbraw/zinc/39/25/84/557392584.db2.gz XFEVNMYMICJIDP-UHFFFAOYSA-N 0 0 421.349 5.834 10 0 HKAERN CCN(C)C(=O)c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2F)n1 ZINC000034713486 557393339 /nfs/dbraw/zinc/39/33/39/557393339.db2.gz WXFAEXIXSRIHQE-UHFFFAOYSA-N 0 0 404.894 5.274 10 0 HKAERN CN(Cc1ccccc1)C(=O)c1csc(-c2ccccc2OCc2ccccc2)n1 ZINC000034714057 557396291 /nfs/dbraw/zinc/39/62/91/557396291.db2.gz WPTFYBAAYXWCEL-UHFFFAOYSA-N 0 0 414.530 5.661 10 0 HKAERN CC(C)N(C)C(=O)c1csc(-c2cccc(OCc3c(F)cccc3Cl)c2)n1 ZINC000034717451 557431666 /nfs/dbraw/zinc/43/16/66/557431666.db2.gz DKYBTTMRNQUYPU-UHFFFAOYSA-N 0 0 418.921 5.662 10 0 HKAERN Cc1cccc(CN2CCCN(c3ccc(NC(=O)Cc4ccccc4)cc3)C2=O)c1 ZINC000034733936 557440758 /nfs/dbraw/zinc/44/07/58/557440758.db2.gz DJXGUBUXPOLYAC-UHFFFAOYSA-N 0 0 413.521 5.009 10 0 HKAERN Cc1ccccc1CN1CCCN(c2cccc(NC(=O)c3ccc(F)cc3)c2)C1=O ZINC000034735319 132797558 /nfs/dbraw/zinc/79/75/58/132797558.db2.gz WPAXVNSHYKPVLF-UHFFFAOYSA-N 0 0 417.484 5.219 10 0 HKAERN Cc1cccc(CN2CCCN(c3ccc(C)cc3NC(=O)C3CCCC3)C2=O)c1 ZINC000034735884 132797849 /nfs/dbraw/zinc/79/78/49/132797849.db2.gz KSDXIISGJFIXKK-UHFFFAOYSA-N 0 0 405.542 5.264 10 0 HKAERN Cc1ccc(C)c(CN2CCCN(c3cccc(NC(=O)C4CCCC4)c3)C2=O)c1 ZINC000034736851 557446906 /nfs/dbraw/zinc/44/69/06/557446906.db2.gz FWNQALCEPHEHTP-UHFFFAOYSA-N 0 0 405.542 5.264 10 0 HKAERN CC(C)C(=O)Nc1cc(N2CCCN(Cc3cccc(Cl)c3)C2=O)ccc1Cl ZINC000034739650 571313733 /nfs/dbraw/zinc/31/37/33/571313733.db2.gz RWFPDZLVFZFMDW-UHFFFAOYSA-N 0 0 420.340 5.420 10 0 HKAERN O=C(COc1ccc(Cl)cc1)Nc1c(-c2ccc(Cl)cc2)n[nH]c1C1CC1 ZINC000034794341 557470782 /nfs/dbraw/zinc/47/07/82/557470782.db2.gz QWBXLBFXBHPARB-UHFFFAOYSA-N 0 0 402.281 5.278 10 0 HKAERN COc1ccccc1C(=O)Nc1c(-c2ccc(C(F)(F)F)cc2)n[nH]c1C1CC1 ZINC000034795563 557471330 /nfs/dbraw/zinc/47/13/30/557471330.db2.gz ADYFEWHUSUQFRN-UHFFFAOYSA-N 0 0 401.388 5.234 10 0 HKAERN COc1cccc(CC(=O)Nc2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2C2CC2)c1 ZINC000034795844 557471544 /nfs/dbraw/zinc/47/15/44/557471544.db2.gz XQYQRMZVQGPETE-UHFFFAOYSA-N 0 0 403.526 5.441 10 0 HKAERN CCc1[nH]nc(-c2ccc(OC)cc2OC)c1NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000034796008 557471518 /nfs/dbraw/zinc/47/15/18/557471518.db2.gz AQLPXERFNPYCLD-UHFFFAOYSA-N 0 0 420.296 5.215 10 0 HKAERN O=C(Nc1c(-c2ccccc2)n[nH]c1C1CCOCC1)c1ccc(C(F)(F)F)cc1 ZINC000034796891 557472043 /nfs/dbraw/zinc/47/20/43/557472043.db2.gz DWXBCSAWBQNSIJ-UHFFFAOYSA-N 0 0 415.415 5.242 10 0 HKAERN O[C@@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1ccncc1 ZINC000034798086 558784213 /nfs/dbraw/zinc/78/42/13/558784213.db2.gz WKIHEQYNXPKUBJ-HHHXNRCGSA-N 0 0 417.512 5.200 10 0 HKAERN O[C@H](c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1ccncc1 ZINC000034798087 558784262 /nfs/dbraw/zinc/78/42/62/558784262.db2.gz WKIHEQYNXPKUBJ-MHZLTWQESA-N 0 0 417.512 5.200 10 0 HKAERN O=C(/C=C/c1ccccc1)N1CCC[C@@H]1c1nc2cc(-c3cccc(F)c3)ccc2o1 ZINC000034907782 557474661 /nfs/dbraw/zinc/47/46/61/557474661.db2.gz AZOUPHJBNVKFSD-RBNVVWFDSA-N 0 0 412.464 6.011 10 0 HKAERN O=C(/C=C/c1ccccc1)N1CCC[C@H]1c1nc2cc(-c3cccc(F)c3)ccc2o1 ZINC000034907783 557474712 /nfs/dbraw/zinc/47/47/12/557474712.db2.gz AZOUPHJBNVKFSD-UDFXALJUSA-N 0 0 412.464 6.011 10 0 HKAERN COc1ccccc1NC(=O)N1CCC[C@@H]1c1nc2cc(-c3ccccc3)ccc2o1 ZINC000034908524 557475371 /nfs/dbraw/zinc/47/53/71/557475371.db2.gz BMHNSQXKOBOYDZ-OAQYLSRUSA-N 0 0 413.477 5.872 10 0 HKAERN COc1ccccc1NC(=O)N1CCC[C@H]1c1nc2cc(-c3ccccc3)ccc2o1 ZINC000034908525 557475439 /nfs/dbraw/zinc/47/54/39/557475439.db2.gz BMHNSQXKOBOYDZ-NRFANRHFSA-N 0 0 413.477 5.872 10 0 HKAERN COc1ccc(-c2ccc3oc([C@@H]4CCCN4C(=O)NC4CCCCC4)nc3c2)cc1 ZINC000034908606 557475322 /nfs/dbraw/zinc/47/53/22/557475322.db2.gz WEQZPPJGSPLFQZ-QFIPXVFZSA-N 0 0 419.525 5.683 10 0 HKAERN COc1ccc(-c2ccc3oc([C@H]4CCCN4C(=O)NC4CCCCC4)nc3c2)cc1 ZINC000034908607 557475385 /nfs/dbraw/zinc/47/53/85/557475385.db2.gz WEQZPPJGSPLFQZ-JOCHJYFZSA-N 0 0 419.525 5.683 10 0 HKAERN Cc1ccccc1-c1ccc2oc([C@@H]3CCCN3S(=O)(=O)c3ccccc3)nc2c1 ZINC000034909047 557475534 /nfs/dbraw/zinc/47/55/34/557475534.db2.gz LMAISAUATQUFLL-QFIPXVFZSA-N 0 0 418.518 5.329 10 0 HKAERN Cc1ccccc1-c1ccc2oc([C@H]3CCCN3S(=O)(=O)c3ccccc3)nc2c1 ZINC000034909049 557475504 /nfs/dbraw/zinc/47/55/04/557475504.db2.gz LMAISAUATQUFLL-JOCHJYFZSA-N 0 0 418.518 5.329 10 0 HKAERN CCc1ccc(C(=O)Nc2c(-c3ccc(C(F)(F)F)cc3)nc3ccccn32)cc1 ZINC000034913005 557487353 /nfs/dbraw/zinc/48/73/53/557487353.db2.gz UJZMNOCMDYOSLI-UHFFFAOYSA-N 0 0 409.411 5.835 10 0 HKAERN Cc1cc(C)cc(-c2nc3ccccn3c2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000034914994 557481893 /nfs/dbraw/zinc/48/18/93/557481893.db2.gz IMIRDXQWGSCPRQ-DHZHZOJOSA-N 0 0 412.449 5.178 10 0 HKAERN Cc1ccn2c(c1)nc(-c1cc(C)cc(C)c1)c2NC(=O)COc1ccc(Cl)cc1 ZINC000034915042 557481919 /nfs/dbraw/zinc/48/19/19/557481919.db2.gz MWNBRLKALHJLCO-UHFFFAOYSA-N 0 0 419.912 5.597 10 0 HKAERN COc1ccc(-c2cc(CN(Cc3ccco3)C(=O)Nc3ccc(C)cc3)no2)cc1 ZINC000034922354 557484287 /nfs/dbraw/zinc/48/42/87/557484287.db2.gz MFCRPXLSGVPWFU-UHFFFAOYSA-N 0 0 417.465 5.486 10 0 HKAERN CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000035181223 558788958 /nfs/dbraw/zinc/78/89/58/558788958.db2.gz CXIHBTMFGNXJDM-HHHXNRCGSA-N 0 0 408.545 6.082 10 0 HKAERN CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)C(c1ccccc1)c1ccccc1 ZINC000035181224 558788927 /nfs/dbraw/zinc/78/89/27/558788927.db2.gz CXIHBTMFGNXJDM-MHZLTWQESA-N 0 0 408.545 6.082 10 0 HKAERN CC(=O)Nc1ccc(Oc2ccc(-c3noc(-c4cccc5[nH]ccc54)n3)cc2)cc1 ZINC000035454609 558792190 /nfs/dbraw/zinc/79/21/90/558792190.db2.gz CHRISQSUFXSQMN-UHFFFAOYSA-N 0 0 410.433 5.636 10 0 HKAERN O=C(C1CC1)N(Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000035615842 569046437 /nfs/dbraw/zinc/04/64/37/569046437.db2.gz MZYPEIWKDHQYDK-KRWDZBQOSA-N 0 0 421.299 5.064 10 0 HKAERN O=C(C1CC1)N(Cc1cccc(F)c1)C[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000035615845 569046414 /nfs/dbraw/zinc/04/64/14/569046414.db2.gz MZYPEIWKDHQYDK-QGZVFWFLSA-N 0 0 421.299 5.064 10 0 HKAERN CCN(CC)C(=O)c1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1N(C)C ZINC000035706177 571313784 /nfs/dbraw/zinc/31/37/84/571313784.db2.gz MWKGFBQKUUTQIX-UHFFFAOYSA-N 0 0 423.344 5.185 10 0 HKAERN COc1ccc([C@H]2SCCN2C(=O)c2ccc(F)cc2)cc1OCc1ccccc1 ZINC000035816305 569061447 /nfs/dbraw/zinc/06/14/47/569061447.db2.gz SZSHAUFFDSXBRD-XMMPIXPASA-N 0 0 423.509 5.301 10 0 HKAERN COc1ccc([C@@H]2SCCN2C(=O)c2ccc(F)cc2)cc1OCc1ccccc1 ZINC000035816308 569061464 /nfs/dbraw/zinc/06/14/64/569061464.db2.gz SZSHAUFFDSXBRD-DEOSSOPVSA-N 0 0 423.509 5.301 10 0 HKAERN CCCCN(CCc1nc(-c2cccc(Cl)c2)no1)C(=O)CCc1ccccc1 ZINC000035845346 569062582 /nfs/dbraw/zinc/06/25/82/569062582.db2.gz HNPLMSMWRQILLC-UHFFFAOYSA-N 0 0 411.933 5.194 10 0 HKAERN O=C1CCCCN1c1cc(-c2cc(O)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000035860128 132227919 /nfs/dbraw/zinc/22/79/19/132227919.db2.gz DUKDRXGIVIPASF-UHFFFAOYSA-N 0 0 403.322 5.614 10 0 HKAERN COc1ccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)cc1 ZINC000035860443 558795468 /nfs/dbraw/zinc/79/54/68/558795468.db2.gz KQJHEAUPUFGPOR-UHFFFAOYSA-N 0 0 412.497 5.728 10 0 HKAERN CCOc1cccc2c1cc(C(=O)NCc1ccc(F)cc1)n2Cc1ccccc1C ZINC000035927943 569066527 /nfs/dbraw/zinc/06/65/27/569066527.db2.gz MJFIKZUWUCHCQS-UHFFFAOYSA-N 0 0 416.496 5.466 10 0 HKAERN Cc1nn(-c2cccc(Cl)c2)c(N(C)C)c1CN(Cc1ccccc1)C(=O)C(C)C ZINC000035969947 569069361 /nfs/dbraw/zinc/06/93/61/569069361.db2.gz MBZBIQGQRKBJDJ-UHFFFAOYSA-N 0 0 424.976 5.085 10 0 HKAERN CCNC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC1CC1 ZINC000035978609 558796212 /nfs/dbraw/zinc/79/62/12/558796212.db2.gz LRVPIXGYNKDDHH-UHFFFAOYSA-N 0 0 418.541 5.223 10 0 HKAERN O=C(c1cccs1)N(Cc1cc(-c2cccs2)on1)Cc1ccc2c(c1)OCO2 ZINC000036012055 569075757 /nfs/dbraw/zinc/07/57/57/569075757.db2.gz FSFDURJUYSIUJF-UHFFFAOYSA-N 0 0 424.503 5.036 10 0 HKAERN CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl ZINC000036014923 558796687 /nfs/dbraw/zinc/79/66/87/558796687.db2.gz OWGOWXFAXIIJOV-UHFFFAOYSA-N 0 0 408.910 6.268 10 0 HKAERN O=C(c1cccs1)N(Cc1csc(COc2ccc(Cl)cc2)n1)C1CC1 ZINC000036031997 569081092 /nfs/dbraw/zinc/08/10/92/569081092.db2.gz VFJAWOBXSGQXMK-UHFFFAOYSA-N 0 0 404.944 5.242 10 0 HKAERN CCCN(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccccc1C ZINC000036105633 569092833 /nfs/dbraw/zinc/09/28/33/569092833.db2.gz SGOTXLJBXILUFJ-UHFFFAOYSA-N 0 0 414.958 5.736 10 0 HKAERN CC[C@@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1ccc(OC)cc1 ZINC000036106442 569093064 /nfs/dbraw/zinc/09/30/64/569093064.db2.gz APWFDTGKGZPQCE-GOSISDBHSA-N 0 0 424.566 5.480 10 0 HKAERN CC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1ccc(OC)cc1 ZINC000036106444 569093054 /nfs/dbraw/zinc/09/30/54/569093054.db2.gz APWFDTGKGZPQCE-SFHVURJKSA-N 0 0 424.566 5.480 10 0 HKAERN CC[C@@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1ccccc1F ZINC000036106464 569093121 /nfs/dbraw/zinc/09/31/21/569093121.db2.gz IHHXKNWTNBQOQE-QGZVFWFLSA-N 0 0 412.530 5.611 10 0 HKAERN CC[C@H](C)N(Cc1csc(COc2cccc(C)c2)n1)C(=O)c1ccccc1F ZINC000036106466 569093046 /nfs/dbraw/zinc/09/30/46/569093046.db2.gz IHHXKNWTNBQOQE-KRWDZBQOSA-N 0 0 412.530 5.611 10 0 HKAERN CC[C@@H](C)N(Cc1csc(COc2cccc(Cl)c2)n1)C(=O)c1cccs1 ZINC000036106701 569093188 /nfs/dbraw/zinc/09/31/88/569093188.db2.gz VGMSTXQOFUOWFO-CQSZACIVSA-N 0 0 420.987 5.878 10 0 HKAERN CC[C@H](C)N(Cc1csc(COc2cccc(Cl)c2)n1)C(=O)c1cccs1 ZINC000036106703 569093189 /nfs/dbraw/zinc/09/31/89/569093189.db2.gz VGMSTXQOFUOWFO-AWEZNQCLSA-N 0 0 420.987 5.878 10 0 HKAERN CC(C)CN(Cc1csc(COc2cccc3ccccc32)n1)C(=O)c1ccco1 ZINC000036115020 569094156 /nfs/dbraw/zinc/09/41/56/569094156.db2.gz IEUFNNJTJMIEGF-UHFFFAOYSA-N 0 0 420.534 5.767 10 0 HKAERN CC(=O)Oc1c(-c2ccc(NC(=O)C3CC3)cc2)c(C(C)C)nn1-c1ccc(C)cc1 ZINC000036145270 569098373 /nfs/dbraw/zinc/09/83/73/569098373.db2.gz NEWPVRVHBFBGMQ-UHFFFAOYSA-N 0 0 417.509 5.245 10 0 HKAERN Cc1ccc(CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000036246176 524424090 /nfs/dbraw/zinc/42/40/90/524424090.db2.gz MFFKWGGMONGKAX-UHFFFAOYSA-N 0 0 416.340 5.153 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1cccc(C(F)(F)F)c1 ZINC000036639313 526991799 /nfs/dbraw/zinc/99/17/99/526991799.db2.gz LNTBJWICRWPJPP-UHFFFAOYSA-N 0 0 410.848 5.967 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccc(Cl)c(Cl)c1 ZINC000036639321 526992818 /nfs/dbraw/zinc/99/28/18/526992818.db2.gz LQJOGAKUKVLKIR-UHFFFAOYSA-N 0 0 411.741 6.255 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1cc(Cl)ccc1Cl ZINC000036639322 526992333 /nfs/dbraw/zinc/99/23/33/526992333.db2.gz PEOBGTRIYKUKAB-UHFFFAOYSA-N 0 0 411.741 6.255 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1cccc(Br)c1 ZINC000036639323 526992690 /nfs/dbraw/zinc/99/26/90/526992690.db2.gz KAWKDEAWJLFKOA-UHFFFAOYSA-N 0 0 421.747 5.711 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccc(Br)cc1 ZINC000036639324 526992851 /nfs/dbraw/zinc/99/28/51/526992851.db2.gz IFNHPKRUFBOVKB-UHFFFAOYSA-N 0 0 421.747 5.711 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Br)cc2)sc1Cc1ccc(F)cc1 ZINC000036639334 526992010 /nfs/dbraw/zinc/99/20/10/526992010.db2.gz XENBQSVDAAZLDO-UHFFFAOYSA-N 0 0 405.292 5.196 10 0 HKAERN COc1ccc(Cc2sc(NC(=O)c3ccc(Br)cc3)nc2C)cc1 ZINC000036639335 524173435 /nfs/dbraw/zinc/17/34/35/524173435.db2.gz AKUSEQQJKDYSFK-UHFFFAOYSA-N 0 0 417.328 5.066 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Br)cc2)sc1Cc1ccc(Cl)cc1 ZINC000036639336 526991845 /nfs/dbraw/zinc/99/18/45/526991845.db2.gz PZKAMLCOJZGEOL-UHFFFAOYSA-N 0 0 421.747 5.711 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Br)cc2)sc1Cc1cccc(Cl)c1 ZINC000036639337 526992398 /nfs/dbraw/zinc/99/23/98/526992398.db2.gz HBPAUZOZCXMEFF-UHFFFAOYSA-N 0 0 421.747 5.711 10 0 HKAERN Cc1nc(NC(=O)c2ccc(Br)cc2)sc1Cc1ccccc1Cl ZINC000036639338 526992900 /nfs/dbraw/zinc/99/29/00/526992900.db2.gz NXGVBPBRWSPWFS-UHFFFAOYSA-N 0 0 421.747 5.711 10 0 HKAERN Cc1ccc(C2=NO[C@H](CN(Cc3ccccc3Cl)C(=O)c3cccs3)C2)cc1 ZINC000037439120 569299480 /nfs/dbraw/zinc/29/94/80/569299480.db2.gz RKTDZUHNHAYCRN-IBGZPJMESA-N 0 0 424.953 5.546 10 0 HKAERN Cc1ccc(C2=NO[C@@H](CN(Cc3ccccc3Cl)C(=O)c3cccs3)C2)cc1 ZINC000037439123 569299531 /nfs/dbraw/zinc/29/95/31/569299531.db2.gz RKTDZUHNHAYCRN-LJQANCHMSA-N 0 0 424.953 5.546 10 0 HKAERN Cc1ccc(CSc2nc(Oc3ccc(C)c(C)c3)cc(C(F)(F)F)n2)cc1 ZINC000037509514 569301867 /nfs/dbraw/zinc/30/18/67/569301867.db2.gz LNTMRPXEYRYQRA-UHFFFAOYSA-N 0 0 404.457 6.505 10 0 HKAERN Cc1ccccc1Oc1cc(C(F)(F)F)nc(SCc2ccccc2Cl)n1 ZINC000037510864 558805487 /nfs/dbraw/zinc/80/54/87/558805487.db2.gz CBQKDEORUDJUQC-UHFFFAOYSA-N 0 0 410.848 6.542 10 0 HKAERN Fc1cccc(F)c1CN1CCCn2cccc2[C@H]1c1ccccc1C(F)(F)F ZINC000037522519 569303209 /nfs/dbraw/zinc/30/32/09/569303209.db2.gz MSXPLTSHQQBDLB-OAQYLSRUSA-N 0 0 406.398 5.780 10 0 HKAERN Fc1cccc(F)c1CN1CCCn2cccc2[C@@H]1c1ccccc1C(F)(F)F ZINC000037522520 569303267 /nfs/dbraw/zinc/30/32/67/569303267.db2.gz MSXPLTSHQQBDLB-NRFANRHFSA-N 0 0 406.398 5.780 10 0 HKAERN COc1cc(OC)c(CN2CCCn3cccc3[C@H]2c2cc(C)ccc2C)c(OC)c1 ZINC000037522967 569303363 /nfs/dbraw/zinc/30/33/63/569303363.db2.gz LBGKUWUZFNPUFQ-AREMUKBSSA-N 0 0 420.553 5.126 10 0 HKAERN COc1cc(OC)c(CN2CCCn3cccc3[C@@H]2c2cc(C)ccc2C)c(OC)c1 ZINC000037522968 569303388 /nfs/dbraw/zinc/30/33/88/569303388.db2.gz LBGKUWUZFNPUFQ-SANMLTNESA-N 0 0 420.553 5.126 10 0 HKAERN O=C(NCc1ccco1)c1cc2sccc2n1Cc1ccc(C(F)(F)F)cc1 ZINC000037525737 569304202 /nfs/dbraw/zinc/30/42/02/569304202.db2.gz RBSKOXOJZGSNTK-UHFFFAOYSA-N 0 0 404.413 5.293 10 0 HKAERN O=C(NCc1cccnc1)c1cc2sccc2n1Cc1ccc(C(F)(F)F)cc1 ZINC000037526427 571313974 /nfs/dbraw/zinc/31/39/74/571313974.db2.gz LOOALJWWBJFRPZ-UHFFFAOYSA-N 0 0 415.440 5.095 10 0 HKAERN Cc1cccc(C(=O)Nc2ccc(N3CCCN(Cc4ccc(F)cc4)C3=O)cc2)c1 ZINC000037544164 569305353 /nfs/dbraw/zinc/30/53/53/569305353.db2.gz NWEHBDLDMGOAEH-UHFFFAOYSA-N 0 0 417.484 5.219 10 0 HKAERN O=C(Nc1ccccc1)Nc1cccc(N2CCCN(Cc3ccccc3F)C2=O)c1 ZINC000037545354 571314009 /nfs/dbraw/zinc/31/40/09/571314009.db2.gz BWVMJRPATOLJRZ-UHFFFAOYSA-N 0 0 418.472 5.302 10 0 HKAERN CC[C@@H](C)NC(=O)CCc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000037546700 569305922 /nfs/dbraw/zinc/30/59/22/569305922.db2.gz IWTNKPGEZVPCJA-OAHLLOKOSA-N 0 0 413.468 5.005 10 0 HKAERN CC[C@H](C)NC(=O)CCc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000037546701 569305929 /nfs/dbraw/zinc/30/59/29/569305929.db2.gz IWTNKPGEZVPCJA-HNNXBMFYSA-N 0 0 413.468 5.005 10 0 HKAERN Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc(C)n2)c2ccccn2)c1C ZINC000038547607 571317567 /nfs/dbraw/zinc/31/75/67/571317567.db2.gz IDFQIRDXIWNVEI-NRFANRHFSA-N 0 0 418.522 5.510 10 0 HKAERN Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc(C)n2)c2ccccn2)c1C ZINC000038547609 571317589 /nfs/dbraw/zinc/31/75/89/571317589.db2.gz IDFQIRDXIWNVEI-OAQYLSRUSA-N 0 0 418.522 5.510 10 0 HKAERN CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@@]21C ZINC000038799467 290695714 /nfs/dbraw/zinc/69/57/14/290695714.db2.gz BCQNFYWIPQQTGS-UBYXKGFDSA-N 0 0 424.713 8.233 10 0 biogenic HKAERN CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C ZINC000039370067 557283286 /nfs/dbraw/zinc/28/32/86/557283286.db2.gz ZNYZYASFVYLKPE-PCWAKFEDSA-N 0 0 416.646 6.726 10 0 HKAERN CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000040164531 571756636 /nfs/dbraw/zinc/75/66/36/571756636.db2.gz ISBSSBGEYIBVTO-SOBUPEORSA-N 0 0 418.662 5.474 10 0 endogenous,in-man HKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CCC(=O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000040393108 291289469 /nfs/dbraw/zinc/28/94/69/291289469.db2.gz XUPCBKGIPJPDGW-VZTATICASA-N 0 0 424.713 8.377 10 0 biogenic,in-vitro HKAERN CN1CCc2nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c3c(-c3ccco3)c2C1 ZINC000040570181 524002812 /nfs/dbraw/zinc/00/28/12/524002812.db2.gz RLDZKRIHOOZMNU-UHFFFAOYSA-N 0 0 423.925 5.011 10 0 HKAERN CCCCNc1nn(C)c2cc(Oc3ccnc4cc(OC)c(OC)cc43)ccc21 ZINC000040845402 520699879 /nfs/dbraw/zinc/69/98/79/520699879.db2.gz OCOSYFAWILUPTE-UHFFFAOYSA-N 0 0 406.486 5.143 10 0 HKAERN O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000040897699 527174651 /nfs/dbraw/zinc/17/46/51/527174651.db2.gz PPEQNASVAHVCKO-UHFFFAOYSA-N 0 0 419.695 6.522 10 0 HKAERN CCCCC(=O)Nc1sc(C)c(-c2ccc(Br)cc2)c1C(=O)OC ZINC000040939176 519915576 /nfs/dbraw/zinc/91/55/76/519915576.db2.gz QAVPPWKLCTYLCC-UHFFFAOYSA-N 0 0 410.333 5.401 10 0 HKAERN Clc1cc(Cl)cc(Nc2nc3ccccc3c(NCCc3ccccc3)n2)c1 ZINC000041153103 526928511 /nfs/dbraw/zinc/92/85/11/526928511.db2.gz XVRSIWNNEFABML-UHFFFAOYSA-N 0 0 409.320 6.335 10 0 HKAERN CCNC(=O)Nc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cc1 ZINC000043206150 521742991 /nfs/dbraw/zinc/74/29/91/521742991.db2.gz CMUSHOBDZLOGFH-UHFFFAOYSA-N 0 0 412.892 5.887 10 0 HKAERN C[C@H](Nc1ncc(-c2ccsc2)c(-c2nccs2)n1)c1ccc2c(c1)OCCO2 ZINC000045201410 525680507 /nfs/dbraw/zinc/68/05/07/525680507.db2.gz UOMZXSNOIQKCRC-ZDUSSCGKSA-N 0 0 422.535 5.273 10 0 HKAERN C[C@@H](Nc1ncc(-c2ccsc2)c(-c2nccs2)n1)c1ccc2c(c1)OCCO2 ZINC000045201412 525728340 /nfs/dbraw/zinc/72/83/40/525728340.db2.gz UOMZXSNOIQKCRC-CYBMUJFWSA-N 0 0 422.535 5.273 10 0 HKAERN Cc1nn(C)c2nc(OCc3nc(-c4ccccc4)oc3C)cc(-c3ccccc3)c12 ZINC000045995148 527684205 /nfs/dbraw/zinc/68/42/05/527684205.db2.gz GGQLBLUOMSIYNT-UHFFFAOYSA-N 0 0 410.477 5.486 10 0 HKAERN Cc1nn(C)c2nc(OCc3nc(-c4cccs4)oc3C)cc(-c3ccccc3)c12 ZINC000045995171 527684061 /nfs/dbraw/zinc/68/40/61/527684061.db2.gz KQJIGPOKGJWWGT-UHFFFAOYSA-N 0 0 416.506 5.548 10 0 HKAERN Cc1nn(C)c2nc(OCC(=O)c3c(C)n(C)c4ccccc43)cc(-c3ccccc3)c12 ZINC000045995192 527684186 /nfs/dbraw/zinc/68/41/86/527684186.db2.gz IVZKQWPZBRXNTB-UHFFFAOYSA-N 0 0 424.504 5.006 10 0 HKAERN COc1cccc(COc2cc(C)c3c(C)nn(-c4cccc(Cl)c4C)c3n2)c1 ZINC000046046829 571314306 /nfs/dbraw/zinc/31/43/06/571314306.db2.gz OBPAAJPOEQXBOE-UHFFFAOYSA-N 0 0 407.901 5.587 10 0 HKAERN O=C(Nc1nc2c(cccc2Cl)s1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000048520912 568442685 /nfs/dbraw/zinc/44/26/85/568442685.db2.gz WNVPVMPBVHPGKX-UHFFFAOYSA-N 0 0 406.216 6.266 10 0 HKAERN CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(Cc3ccccc3)cc12 ZINC000048523008 569358314 /nfs/dbraw/zinc/35/83/14/569358314.db2.gz YKZNWGNZTNADHP-UHFFFAOYSA-N 0 0 401.437 5.077 10 0 HKAERN CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(Cc3ccccc3)cc12 ZINC000048523010 569358310 /nfs/dbraw/zinc/35/83/10/569358310.db2.gz AFZMNASZXJDDCT-UHFFFAOYSA-N 0 0 417.892 5.591 10 0 HKAERN CC(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)n2cnc(-c3ccccc3)cc12 ZINC000048523519 569358327 /nfs/dbraw/zinc/35/83/27/569358327.db2.gz LMDDWAGHRMVBMF-UHFFFAOYSA-N 0 0 408.379 5.454 10 0 HKAERN CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccccc3Cl)cc12 ZINC000048523555 569358379 /nfs/dbraw/zinc/35/83/79/569358379.db2.gz FYIYYRKWDKTFKQ-UHFFFAOYSA-N 0 0 422.843 5.202 10 0 HKAERN CCOC(=O)c1cc(C(=O)c2ccccc2)n2c3ccccc3n(Cc3ccccc3)c12 ZINC000048523619 569358371 /nfs/dbraw/zinc/35/83/71/569358371.db2.gz XLBSUTDMDYZXBO-UHFFFAOYSA-N 0 0 422.484 5.350 10 0 HKAERN CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)(F)F)cc2)cc1 ZINC000048524077 569358375 /nfs/dbraw/zinc/35/83/75/569358375.db2.gz YRQYGWWMDFCPHY-UHFFFAOYSA-N 0 0 424.415 5.584 10 0 HKAERN CC(=O)O[C@]1(c2ccccc2)C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1C#N ZINC000048524289 569358382 /nfs/dbraw/zinc/35/83/82/569358382.db2.gz GFDIGVJWMYNDNS-MHZLTWQESA-N 0 0 405.453 5.089 10 0 HKAERN CC(=O)O[C@@]1(c2ccccc2)C=C(c2ccccc2)C(=O)C(c2ccccc2)=C1C#N ZINC000048524291 569358318 /nfs/dbraw/zinc/35/83/18/569358318.db2.gz GFDIGVJWMYNDNS-HHHXNRCGSA-N 0 0 405.453 5.089 10 0 HKAERN Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1)O2 ZINC000048524580 569358340 /nfs/dbraw/zinc/35/83/40/569358340.db2.gz BADFIUZQKRAXFH-AZGAKELHSA-N 0 0 410.904 6.736 10 0 HKAERN Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1)O2 ZINC000048524582 569358360 /nfs/dbraw/zinc/35/83/60/569358360.db2.gz BADFIUZQKRAXFH-AHWVRZQESA-N 0 0 410.904 6.736 10 0 HKAERN Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](C1CCCCC1)O2 ZINC000048524590 569358389 /nfs/dbraw/zinc/35/83/89/569358389.db2.gz AIQBALGYMNABOH-AZGAKELHSA-N 0 0 416.952 6.943 10 0 HKAERN Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](C1CCCCC1)O2 ZINC000048524591 569358376 /nfs/dbraw/zinc/35/83/76/569358376.db2.gz AIQBALGYMNABOH-AOYPEHQESA-N 0 0 416.952 6.943 10 0 HKAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)s1 ZINC000048534045 569358407 /nfs/dbraw/zinc/35/84/07/569358407.db2.gz JUXIJJYQMKVVJX-QFIPXVFZSA-N 0 0 407.535 5.192 10 0 HKAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)s1 ZINC000048534049 569358481 /nfs/dbraw/zinc/35/84/81/569358481.db2.gz JUXIJJYQMKVVJX-JOCHJYFZSA-N 0 0 407.535 5.192 10 0 HKAERN Cc1c(Br)cccc1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000048534132 568442687 /nfs/dbraw/zinc/44/26/87/568442687.db2.gz ZVPVHTJNRPWODG-PKNBQFBNSA-N 0 0 416.702 6.323 10 0 HKAERN Cc1cccc(Br)c1NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000048534135 568442784 /nfs/dbraw/zinc/44/27/84/568442784.db2.gz CVMIROOAQWUWRQ-PKNBQFBNSA-N 0 0 416.702 6.323 10 0 HKAERN O=C(/C=C/c1ccc(-c2cccc(Cl)c2)o1)Nc1cccc(Br)c1 ZINC000048534143 568442792 /nfs/dbraw/zinc/44/27/92/568442792.db2.gz NDXMRIRNOYBOKV-CSKARUKUSA-N 0 0 402.675 6.014 10 0 HKAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(-c2ccccc2)cs1 ZINC000048534323 569358424 /nfs/dbraw/zinc/35/84/24/569358424.db2.gz JGVZVCZELKMQAB-QFIPXVFZSA-N 0 0 407.535 5.192 10 0 HKAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(-c2ccccc2)cs1 ZINC000048534326 569358419 /nfs/dbraw/zinc/35/84/19/569358419.db2.gz JGVZVCZELKMQAB-JOCHJYFZSA-N 0 0 407.535 5.192 10 0 HKAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(-c2ccccc2)cs1 ZINC000048534330 569358478 /nfs/dbraw/zinc/35/84/78/569358478.db2.gz CSMKYYQMFYCROS-HSZRJFAPSA-N 0 0 421.562 5.582 10 0 HKAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(-c2ccccc2)cs1 ZINC000048534331 569358476 /nfs/dbraw/zinc/35/84/76/569358476.db2.gz CSMKYYQMFYCROS-QHCPKHFHSA-N 0 0 421.562 5.582 10 0 HKAERN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1ccc(Cl)cc1 ZINC000048534423 569358433 /nfs/dbraw/zinc/35/84/33/569358433.db2.gz NCCNUKQCXKKPDB-JXMROGBWSA-N 0 0 403.221 5.814 10 0 HKAERN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)Nc1ccccc1Cl ZINC000048534435 569358494 /nfs/dbraw/zinc/35/84/94/569358494.db2.gz KCRONXSIRMWKFM-JXMROGBWSA-N 0 0 403.221 5.814 10 0 HKAERN COc1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1Cl ZINC000048544470 569358472 /nfs/dbraw/zinc/35/84/72/569358472.db2.gz VVWOCQJFCOTZCJ-WEVVVXLNSA-N 0 0 422.695 6.567 10 0 HKAERN O=C(/C=C/c1ccc(-c2ccccc2)s1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000048544481 569358484 /nfs/dbraw/zinc/35/84/84/569358484.db2.gz PNRJVDQGCQWOSW-DHZHZOJOSA-N 0 0 407.844 6.739 10 0 HKAERN Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1Cl ZINC000048544574 569358483 /nfs/dbraw/zinc/35/84/83/569358483.db2.gz DBJSPGZCVKMMCL-RMKNXTFCSA-N 0 0 406.696 6.867 10 0 HKAERN COc1cc(CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(Cl)c1OC ZINC000048544632 568442929 /nfs/dbraw/zinc/44/29/29/568442929.db2.gz FPVFNGDPLKLKHU-UHFFFAOYSA-N 0 0 422.230 5.601 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(Cl)c1OC ZINC000048544641 568442824 /nfs/dbraw/zinc/44/28/24/568442824.db2.gz JWPXNEXFISRAEI-ZZXKWVIFSA-N 0 0 420.214 5.681 10 0 HKAERN COc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)cc1Cl ZINC000048544650 558845774 /nfs/dbraw/zinc/84/57/74/558845774.db2.gz TXLAAVILLRDAFS-DHZHZOJOSA-N 0 0 421.802 6.279 10 0 HKAERN Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)cc1Cl ZINC000048544656 558845815 /nfs/dbraw/zinc/84/58/15/558845815.db2.gz TVHGOSKPAQKSNE-PKNBQFBNSA-N 0 0 405.803 6.579 10 0 HKAERN O=C(/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1)Nc1ccccc1[N+](=O)[O-] ZINC000048544660 569358420 /nfs/dbraw/zinc/35/84/20/569358420.db2.gz KWZZIMMSUWBCFE-ZRDIBKRKSA-N 0 0 402.328 5.526 10 0 HKAERN Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000048544664 569358451 /nfs/dbraw/zinc/35/84/51/569358451.db2.gz NXVCMEGSWAZDRA-PKNBQFBNSA-N 0 0 405.803 6.579 10 0 HKAERN COc1ccc(C)cc1NC(=O)/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000048544666 558845859 /nfs/dbraw/zinc/84/58/59/558845859.db2.gz QATYHDHLNLYXDB-FMIVXFBMSA-N 0 0 401.384 5.934 10 0 HKAERN O=C(/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1)Nc1ccc2c(c1)OCO2 ZINC000048544668 558846004 /nfs/dbraw/zinc/84/60/04/558846004.db2.gz FFJUPBNDBKSVIX-JXMROGBWSA-N 0 0 401.340 5.346 10 0 HKAERN O=C(/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1)Nc1cccc2c1OCO2 ZINC000048544726 569358492 /nfs/dbraw/zinc/35/84/92/569358492.db2.gz AYBKCGGJWQCLOV-PKNBQFBNSA-N 0 0 401.340 5.346 10 0 HKAERN Cc1c(Cl)cccc1NC(=O)/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000048544734 569358417 /nfs/dbraw/zinc/35/84/17/569358417.db2.gz DLECTGNLHJTAPD-ZRDIBKRKSA-N 0 0 405.803 6.579 10 0 HKAERN O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1ccccc1 ZINC000048544769 569358441 /nfs/dbraw/zinc/35/84/41/569358441.db2.gz SALDKFFJVKEMRN-XNTDXEJSSA-N 0 0 408.295 5.680 10 0 HKAERN CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc3ccc(Cl)cc3c12 ZINC000048544881 558845939 /nfs/dbraw/zinc/84/59/39/558845939.db2.gz OCZIMYBUWKITKY-UHFFFAOYSA-N 0 0 413.260 5.202 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)c1OCc1ccccc1 ZINC000048544919 569358437 /nfs/dbraw/zinc/35/84/37/569358437.db2.gz VTGSBXJZWRWFRU-SAPNQHFASA-N 0 0 401.506 6.050 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)c1OCc1ccccc1 ZINC000048544923 569358488 /nfs/dbraw/zinc/35/84/88/569358488.db2.gz QXJMGAIGFWHNCR-BUHFOSPRSA-N 0 0 401.506 5.851 10 0 HKAERN COc1ccc(NC(=O)/C=C/c2cccc(OC)c2OCc2ccccc2)cc1Cl ZINC000048544931 569358588 /nfs/dbraw/zinc/35/85/88/569358588.db2.gz PFPUZHSTHXYZIF-SDNWHVSQSA-N 0 0 423.896 5.588 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)c1OCc1ccccc1 ZINC000048544933 569358544 /nfs/dbraw/zinc/35/85/44/569358544.db2.gz ZTTQUSYVOYBGSJ-WYMLVPIESA-N 0 0 407.897 5.888 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)c1OCc1ccccc1 ZINC000048544935 569358554 /nfs/dbraw/zinc/35/85/54/569358554.db2.gz TXKYIGOEOGPOGT-WYMLVPIESA-N 0 0 407.897 5.888 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2cccc(Cl)c2C)c1OCc1ccccc1 ZINC000048544937 569358553 /nfs/dbraw/zinc/35/85/53/569358553.db2.gz QBCFJBHXQVQFJT-CCEZHUSRSA-N 0 0 407.897 5.888 10 0 HKAERN COc1ccc(C)cc1NC(=O)/C=C/c1cccc(OC)c1OCc1ccccc1 ZINC000048544939 569358581 /nfs/dbraw/zinc/35/85/81/569358581.db2.gz RWNFQTNIOWDMOX-FYWRMAATSA-N 0 0 403.478 5.243 10 0 HKAERN COc1cccc(CCC(=O)Nc2c(C)cc(C)cc2C)c1OCc1ccccc1 ZINC000048544957 569358573 /nfs/dbraw/zinc/35/85/73/569358573.db2.gz RIJBMXZBBHSEII-UHFFFAOYSA-N 0 0 403.522 5.771 10 0 HKAERN O=C(/C=C/c1ccc(-c2ccsc2)s1)OCc1ccc(Br)cc1 ZINC000048545143 568442859 /nfs/dbraw/zinc/44/28/59/568442859.db2.gz XWLSHWNPRKVYQP-SOFGYWHQSA-N 0 0 405.338 5.996 10 0 HKAERN Cc1c(Cl)cccc1NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000048545303 569358549 /nfs/dbraw/zinc/35/85/49/569358549.db2.gz GQSSYOREBVODIE-NTEUORMPSA-N 0 0 412.316 6.533 10 0 HKAERN Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000048545307 569358568 /nfs/dbraw/zinc/35/85/68/569358568.db2.gz JZCKXLZXROXPPJ-NTUHNPAUSA-N 0 0 412.316 6.533 10 0 HKAERN Cc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1Cl ZINC000048545311 558846001 /nfs/dbraw/zinc/84/60/01/558846001.db2.gz MWSCOZAUFIGKFG-NTUHNPAUSA-N 0 0 412.316 6.533 10 0 HKAERN CC(C)c1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1 ZINC000048545323 569358583 /nfs/dbraw/zinc/35/85/83/569358583.db2.gz SMCVLUTXZFOSEK-FRKPEAEDSA-N 0 0 405.925 6.694 10 0 HKAERN Cc1cc(C)c(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)c(C)c1 ZINC000048545329 569358570 /nfs/dbraw/zinc/35/85/70/569358570.db2.gz OMRUXPZLOLJQDG-MDWZMJQESA-N 0 0 405.925 6.496 10 0 HKAERN O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000048545333 569358591 /nfs/dbraw/zinc/35/85/91/569358591.db2.gz PLEUENZXHMXBEI-MDWZMJQESA-N 0 0 408.841 5.479 10 0 HKAERN O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)Nc1c(Cl)cccc1Cl ZINC000048545443 569358580 /nfs/dbraw/zinc/35/85/80/569358580.db2.gz PEVHZPIVWFCWGO-PKNBQFBNSA-N 0 0 403.221 5.814 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C)cc2)c1OCc1ccc(Cl)cc1 ZINC000048545525 569358577 /nfs/dbraw/zinc/35/85/77/569358577.db2.gz WRZOUODHENUGTE-XNTDXEJSSA-N 0 0 407.897 5.888 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2cccc(C)c2)c1OCc1ccc(Cl)cc1 ZINC000048545527 569358557 /nfs/dbraw/zinc/35/85/57/569358557.db2.gz ZLRWWQXAJBRLQI-SDNWHVSQSA-N 0 0 407.897 5.888 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2ccccc2C)c1OCc1ccc(Cl)cc1 ZINC000048545529 569358585 /nfs/dbraw/zinc/35/85/85/569358585.db2.gz DLWGBGHEEDFIID-NTCAYCPXSA-N 0 0 407.897 5.888 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2cc(C)ccc2C)c1OCc1ccc(Cl)cc1 ZINC000048545533 569358552 /nfs/dbraw/zinc/35/85/52/569358552.db2.gz NVVLCOZMZCPWJU-SDNWHVSQSA-N 0 0 421.924 6.196 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2cc(C)cc(C)c2)c1OCc1ccc(Cl)cc1 ZINC000048545537 569358556 /nfs/dbraw/zinc/35/85/56/569358556.db2.gz YVMXRFLOWRHLQW-FMIVXFBMSA-N 0 0 421.924 6.196 10 0 HKAERN COc1ccc(NC(=O)/C=C/c2cccc(OC)c2OCc2ccc(Cl)cc2)cc1 ZINC000048545539 569358576 /nfs/dbraw/zinc/35/85/76/569358576.db2.gz LDPHCGIMBHGNBG-OVCLIPMQSA-N 0 0 423.896 5.588 10 0 HKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C)c(C)c2)c1OCc1ccc(Cl)cc1 ZINC000048545553 569358547 /nfs/dbraw/zinc/35/85/47/569358547.db2.gz MZNVFZZQWKLRDL-GXDHUFHOSA-N 0 0 421.924 6.196 10 0 HKAERN COc1cc(/C=C/C(=O)NCc2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000048545630 569358562 /nfs/dbraw/zinc/35/85/62/569358562.db2.gz XRHAIOGJZVNBPO-GXDHUFHOSA-N 0 0 407.897 5.257 10 0 HKAERN O=C(/C=C/c1c2c(ccc1Br)OCO2)Nc1c(Cl)cccc1Cl ZINC000048545660 569358569 /nfs/dbraw/zinc/35/85/69/569358569.db2.gz CFRHXFBBHRFHDP-QPJJXVBHSA-N 0 0 415.070 5.137 10 0 HKAERN Cc1cccc([N+](=O)[O-])c1-c1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000048545676 569358566 /nfs/dbraw/zinc/35/85/66/569358566.db2.gz KXJKOHUGFSQLBQ-QFIPXVFZSA-N 0 0 417.465 5.291 10 0 HKAERN Cc1cccc([N+](=O)[O-])c1-c1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000048545678 569358550 /nfs/dbraw/zinc/35/85/50/569358550.db2.gz KXJKOHUGFSQLBQ-JOCHJYFZSA-N 0 0 417.465 5.291 10 0 HKAERN Cc1cccc([N+](=O)[O-])c1-c1ccc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)o1 ZINC000048545730 558845984 /nfs/dbraw/zinc/84/59/84/558845984.db2.gz ANHCLDMHUWSQEJ-PKNBQFBNSA-N 0 0 417.248 6.122 10 0 HKAERN Cc1cccc([N+](=O)[O-])c1-c1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)o1 ZINC000048545734 569358586 /nfs/dbraw/zinc/35/85/86/569358586.db2.gz DMCVDCCXYQAIOU-ZRDIBKRKSA-N 0 0 416.355 5.834 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2c(C)cccc2Cl)ccc1OCc1ccccc1 ZINC000048545776 569358545 /nfs/dbraw/zinc/35/85/45/569358545.db2.gz YLVMTYOGFBZDIP-WYMLVPIESA-N 0 0 407.897 5.888 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2c(C)cccc2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000048545778 569358555 /nfs/dbraw/zinc/35/85/55/569358555.db2.gz NWRDYTJKJTWMIM-WYMLVPIESA-N 0 0 418.449 5.143 10 0 HKAERN COc1cc(/C=C/C(=O)OCc2ccc(Cl)cc2)ccc1OCc1ccccc1 ZINC000048545812 569358635 /nfs/dbraw/zinc/35/86/35/569358635.db2.gz MDAASEFLFKOYKR-GXDHUFHOSA-N 0 0 408.881 5.684 10 0 HKAERN COc1ccccc1NC(=O)/C=C/c1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000048545948 569358696 /nfs/dbraw/zinc/35/86/96/569358696.db2.gz LYTCLHLBRJRXKM-WYMLVPIESA-N 0 0 423.896 5.588 10 0 HKAERN COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)cc1 ZINC000048545950 569358714 /nfs/dbraw/zinc/35/87/14/569358714.db2.gz MQGKXNVZOHHEGF-RIYZIHGNSA-N 0 0 423.896 5.588 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)ccc1OCc1ccccc1Cl ZINC000048545952 569358667 /nfs/dbraw/zinc/35/86/67/569358667.db2.gz NRDFHPNXMYGPIL-GXDHUFHOSA-N 0 0 407.897 5.888 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2ccccc2Cl)ccc1OCc1ccc(F)cc1 ZINC000048545975 569358693 /nfs/dbraw/zinc/35/86/93/569358693.db2.gz FFDUAWFSSQNJIA-UKTHLTGXSA-N 0 0 411.860 5.719 10 0 HKAERN COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1 ZINC000048545981 569358676 /nfs/dbraw/zinc/35/86/76/569358676.db2.gz DYZMOJXMMSYFGL-MKMNVTDBSA-N 0 0 407.441 5.074 10 0 HKAERN COc1ccccc1NC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(OC)c1 ZINC000048545985 569358690 /nfs/dbraw/zinc/35/86/90/569358690.db2.gz RZIGAIHLZXDTOH-GXDHUFHOSA-N 0 0 407.441 5.074 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccc(F)cc1 ZINC000048545999 569358718 /nfs/dbraw/zinc/35/87/18/569358718.db2.gz YAQLHQMXYOKFCW-MDWZMJQESA-N 0 0 405.469 5.682 10 0 HKAERN COc1cc(/C=C/C(=O)Nc2cc(C)ccc2C)ccc1OCc1ccc(F)cc1 ZINC000048546003 569358679 /nfs/dbraw/zinc/35/86/79/569358679.db2.gz DIDVZBLMJWUPIL-UKTHLTGXSA-N 0 0 405.469 5.682 10 0 HKAERN Brc1ccc(/N=C2\C=CC(=CNc3ccc(Br)cc3)O2)cc1 ZINC000048546685 569358680 /nfs/dbraw/zinc/35/86/80/569358680.db2.gz YUOPEZZHIDDVNC-KCLOMAENSA-N 0 0 420.104 5.782 10 0 HKAERN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cc2ccccc2)c1O ZINC000048546752 569358684 /nfs/dbraw/zinc/35/86/84/569358684.db2.gz URLWSQIXHUBCHK-UHFFFAOYSA-N 0 0 406.696 6.196 10 0 HKAERN O=C(Nc1cc(C(F)(F)F)ccc1Cl)Oc1ccc(OCc2ccccc2)cc1 ZINC000048547195 569358831 /nfs/dbraw/zinc/35/88/31/569358831.db2.gz ZYVULISZVBYASE-UHFFFAOYSA-N 0 0 421.802 6.549 10 0 HKAERN Oc1ccc2ccccc2c1C1=CC(c2ccccc2)=N[C@H]2OC(c3ccccc3)=N[C@H]12 ZINC000048547400 569358779 /nfs/dbraw/zinc/35/87/79/569358779.db2.gz NOVFAPVAXSTJHN-IAPPQJPRSA-N 0 0 416.480 5.603 10 0 HKAERN Oc1ccc2ccccc2c1C1=CC(c2ccccc2)=N[C@@H]2OC(c3ccccc3)=N[C@H]12 ZINC000048547402 569358815 /nfs/dbraw/zinc/35/88/15/569358815.db2.gz NOVFAPVAXSTJHN-IXCJQBJRSA-N 0 0 416.480 5.603 10 0 HKAERN Oc1ccc2ccccc2c1C1=CC(c2ccccc2)=N[C@H]2OC(c3ccccc3)=N[C@@H]12 ZINC000048547403 569358834 /nfs/dbraw/zinc/35/88/34/569358834.db2.gz NOVFAPVAXSTJHN-XCZPVHLTSA-N 0 0 416.480 5.603 10 0 HKAERN Oc1ccc2ccccc2c1C1=CC(c2ccccc2)=N[C@@H]2OC(c3ccccc3)=N[C@@H]12 ZINC000048547405 569358809 /nfs/dbraw/zinc/35/88/09/569358809.db2.gz NOVFAPVAXSTJHN-XTEPFMGCSA-N 0 0 416.480 5.603 10 0 HKAERN Clc1ccc(Cn2c3ccccc3nc2C2=NN[C@H](c3ccccc3)C2)c(Cl)c1 ZINC000048547645 569358848 /nfs/dbraw/zinc/35/88/48/569358848.db2.gz OYSINLYCESFJRE-FQEVSTJZSA-N 0 0 421.331 5.830 10 0 HKAERN Clc1ccc(Cn2c3ccccc3nc2C2=NN[C@@H](c3ccccc3)C2)c(Cl)c1 ZINC000048547647 569358828 /nfs/dbraw/zinc/35/88/28/569358828.db2.gz OYSINLYCESFJRE-HXUWFJFHSA-N 0 0 421.331 5.830 10 0 HKAERN CC(C)c1cccc(C(C)C)c1NC(=O)C1=CC(=O)C[C@H](c2ccc(N(C)C)cc2)O1 ZINC000048547743 569358842 /nfs/dbraw/zinc/35/88/42/569358842.db2.gz FUYWQDZUFJNHCS-HSZRJFAPSA-N 0 0 420.553 5.553 10 0 HKAERN CC(C)c1cccc(C(C)C)c1NC(=O)C1=CC(=O)C[C@@H](c2ccc(N(C)C)cc2)O1 ZINC000048547745 569358786 /nfs/dbraw/zinc/35/87/86/569358786.db2.gz FUYWQDZUFJNHCS-QHCPKHFHSA-N 0 0 420.553 5.553 10 0 HKAERN O=C(N[C@@](Nc1ccccc1)(c1ccccc1)C(F)(F)F)OCc1ccccc1 ZINC000048564401 569358981 /nfs/dbraw/zinc/35/89/81/569358981.db2.gz WWSVFCQHVSYBSU-NRFANRHFSA-N 0 0 400.400 5.440 10 0 HKAERN O=C(N[C@](Nc1ccccc1)(c1ccccc1)C(F)(F)F)OCc1ccccc1 ZINC000048564405 569358904 /nfs/dbraw/zinc/35/89/04/569358904.db2.gz WWSVFCQHVSYBSU-OAQYLSRUSA-N 0 0 400.400 5.440 10 0 HKAERN COc1ccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c(F)c1 ZINC000055098788 569388578 /nfs/dbraw/zinc/38/85/78/569388578.db2.gz YSUCOXMECCQGKT-UHFFFAOYSA-N 0 0 413.876 5.255 10 0 HKAERN COc1ccc(CN(Cc2ccncc2)Cc2cnc(-c3cccc(C)c3)nc2)cc1 ZINC000055270402 558878089 /nfs/dbraw/zinc/87/80/89/558878089.db2.gz PSJSGHZJKAWGIK-UHFFFAOYSA-N 0 0 410.521 5.058 10 0 HKAERN COc1ccc(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c(F)c1 ZINC000055307654 569399621 /nfs/dbraw/zinc/39/96/21/569399621.db2.gz DZTXROLSSRAPEV-UHFFFAOYSA-N 0 0 413.514 5.274 10 0 HKAERN C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000056871167 574415315 /nfs/dbraw/zinc/41/53/15/574415315.db2.gz OQIJRBFRXGIHMI-WKNWCLFJSA-N 0 0 420.678 5.412 10 0 endogenous,in-man HKAERN C[C@H](CCC[C@H](C)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000056871168 574415293 /nfs/dbraw/zinc/41/52/93/574415293.db2.gz OQIJRBFRXGIHMI-AKMLQBJYSA-N 0 0 420.678 5.412 10 0 endogenous,in-man HKAERN O=C1c2c(-c3ccco3)nn(-c3ccccc3)c2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000058899395 558930712 /nfs/dbraw/zinc/93/07/12/558930712.db2.gz CRXHRINUFYZYOL-UHFFFAOYSA-N 0 0 424.243 5.240 10 0 HKAERN CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O ZINC000059091391 291284705 /nfs/dbraw/zinc/28/47/05/291284705.db2.gz QNPMSYLDWCXEOI-CEMXSPGASA-N 0 0 424.493 5.451 10 0 biogenic,in-vitro HKAERN Cc1cccc(-c2nccc([C@@H]3CCCN(C(=O)Nc4cc(F)ccc4F)C3)n2)c1 ZINC000064459562 558264057 /nfs/dbraw/zinc/26/40/57/558264057.db2.gz IXEZDGNALGGZMO-QGZVFWFLSA-N 0 0 408.452 5.142 10 0 HKAERN Cc1cccc(-c2nccc([C@H]3CCCN(C(=O)Nc4cc(F)ccc4F)C3)n2)c1 ZINC000064459565 558264066 /nfs/dbraw/zinc/26/40/66/558264066.db2.gz IXEZDGNALGGZMO-KRWDZBQOSA-N 0 0 408.452 5.142 10 0 HKAERN O=S(=O)(NCCC1=CCCCC1)c1ccc(-c2cnc(C3CCCC3)o2)s1 ZINC000065004585 558969255 /nfs/dbraw/zinc/96/92/55/558969255.db2.gz SUTADJYBVNJXAF-UHFFFAOYSA-N 0 0 406.573 5.230 10 0 HKAERN COc1ccc(NC(=O)c2ccc(-c3cnc(NCc4ccccc4)nc3)cc2)cc1 ZINC000065025629 569156467 /nfs/dbraw/zinc/15/64/67/569156467.db2.gz OCNIAZZZKZVMHH-UHFFFAOYSA-N 0 0 410.477 5.017 10 0 HKAERN COc1ccc(NC(=O)c2cccc(-c3cnc(N4CCCCC4)nc3)c2)cc1Cl ZINC000065025754 569156471 /nfs/dbraw/zinc/15/64/71/569156471.db2.gz OYYUXTUCCFVXJY-UHFFFAOYSA-N 0 0 422.916 5.048 10 0 HKAERN C[C@H](NC(=O)CC[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2)C1)c1ccccc1 ZINC000065136901 558637798 /nfs/dbraw/zinc/63/77/98/558637798.db2.gz WSRDJGWHRXVHRE-ROUUACIJSA-N 0 0 413.949 5.242 10 0 HKAERN C[C@@H](NC(=O)CC[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2)C1)c1ccccc1 ZINC000065136902 558637701 /nfs/dbraw/zinc/63/77/01/558637701.db2.gz WSRDJGWHRXVHRE-MSOLQXFVSA-N 0 0 413.949 5.242 10 0 HKAERN C[C@H](NC(=O)CC[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2)C1)c1ccccc1 ZINC000065136903 558637760 /nfs/dbraw/zinc/63/77/60/558637760.db2.gz WSRDJGWHRXVHRE-ZWKOTPCHSA-N 0 0 413.949 5.242 10 0 HKAERN C[C@@H](NC(=O)CC[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2)C1)c1ccccc1 ZINC000065136904 558637681 /nfs/dbraw/zinc/63/76/81/558637681.db2.gz WSRDJGWHRXVHRE-QZTJIDSGSA-N 0 0 413.949 5.242 10 0 HKAERN CSc1ccccc1NC(=O)c1cnc(-c2ccc(F)cc2)nc1-c1ccncc1 ZINC000065154081 569187763 /nfs/dbraw/zinc/18/77/63/569187763.db2.gz VEWWXGDSUPXXAB-UHFFFAOYSA-N 0 0 416.481 5.319 10 0 HKAERN OC(COc1cccc2[nH]c3ccccc3c21)COc1cccc2[nH]c3ccccc3c21 ZINC000065734870 569393173 /nfs/dbraw/zinc/39/31/73/569393173.db2.gz QYSFAJDXMJPYOM-UHFFFAOYSA-N 0 0 422.484 5.774 10 0 in-vitro HKAERN CC(C)CCCCCCN(CCCCCCC(C)C)S(=O)(=O)C(F)(F)F ZINC000065734889 569393218 /nfs/dbraw/zinc/39/32/18/569393218.db2.gz SGIULDUAUYRDLD-UHFFFAOYSA-N 0 0 401.579 6.351 10 0 in-vitro HKAERN CC(C)(C)OC(=O)N1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1 ZINC000065735059 569393182 /nfs/dbraw/zinc/39/31/82/569393182.db2.gz AOGDBIDPRJPHCK-UHFFFAOYSA-N 0 0 413.905 5.077 10 0 in-vitro HKAERN COc1cc(/C=C2/CCCN([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 ZINC000067172225 558985638 /nfs/dbraw/zinc/98/56/38/558985638.db2.gz PUOAETJYKQITMO-LZAZYHHXSA-N 0 0 419.500 5.095 10 0 HKAERN CCOC(=O)C[C@@H](C(C)C)N(Cc1ccc(F)cc1)C(=O)Nc1cccc(C)c1 ZINC000070451302 558892067 /nfs/dbraw/zinc/89/20/67/558892067.db2.gz VJFNUVQOXIRFSN-NRFANRHFSA-N 0 0 400.494 5.146 10 0 HKAERN CCOC(=O)C[C@H](C(C)C)N(Cc1ccc(F)cc1)C(=O)Nc1cccc(C)c1 ZINC000070451303 558892058 /nfs/dbraw/zinc/89/20/58/558892058.db2.gz VJFNUVQOXIRFSN-OAQYLSRUSA-N 0 0 400.494 5.146 10 0 HKAERN CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)CCC[C@]43C)[C@@H]2C1 ZINC000070454863 291289110 /nfs/dbraw/zinc/28/91/10/291289110.db2.gz ZTLIRKGRXLVPOF-GAXUHWGVSA-N 0 0 410.730 9.198 10 0 biogenic,in-vitro HKAERN CC(C)=CCCC1=CC[C@H](C(=O)CCc2ccccc2)[C@@H](CCc2ccccc2)C1 ZINC000070455128 291285049 /nfs/dbraw/zinc/28/50/49/291285049.db2.gz NXIXBHMKUKUWCV-NSOVKSMOSA-N 0 0 400.606 7.520 10 0 biogenic,in-vitro HKAERN S=C(Nc1ccc(Br)cc1)[C@H]1CCc2[nH]cnc2[C@H]1c1ccccc1 ZINC000070503683 558892487 /nfs/dbraw/zinc/89/24/87/558892487.db2.gz WNPBBSDMAMIORG-WMZOPIPTSA-N 0 0 412.356 5.306 10 0 HKAERN S=C(Nc1ccc(Br)cc1)[C@H]1CCc2[nH]cnc2[C@@H]1c1ccccc1 ZINC000070503684 558892448 /nfs/dbraw/zinc/89/24/48/558892448.db2.gz WNPBBSDMAMIORG-FUHWJXTLSA-N 0 0 412.356 5.306 10 0 HKAERN S=C(Nc1ccc(Br)cc1)[C@@H]1CCc2[nH]cnc2[C@H]1c1ccccc1 ZINC000070503685 558892376 /nfs/dbraw/zinc/89/23/76/558892376.db2.gz WNPBBSDMAMIORG-AEFFLSMTSA-N 0 0 412.356 5.306 10 0 HKAERN S=C(Nc1ccc(Br)cc1)[C@@H]1CCc2[nH]cnc2[C@@H]1c1ccccc1 ZINC000070503686 558892536 /nfs/dbraw/zinc/89/25/36/558892536.db2.gz WNPBBSDMAMIORG-SJLPKXTDSA-N 0 0 412.356 5.306 10 0 HKAERN Cc1cc(C(=O)Cn2c(=O)scc2-c2cccc(C(F)(F)F)c2)c(C)n1C1CC1 ZINC000072291796 558725952 /nfs/dbraw/zinc/72/59/52/558725952.db2.gz SDQMWIGOEFHLKJ-UHFFFAOYSA-N 0 0 420.456 5.232 10 0 HKAERN S=c1oc(-c2ccc(Br)cc2)cn1-c1ccc(Br)cc1 ZINC000073658990 526389117 /nfs/dbraw/zinc/38/91/17/526389117.db2.gz RTLDUUOBEJLDRR-UHFFFAOYSA-N 0 0 411.118 5.992 10 0 HKAERN CC(=O)O[C@@H]1C=C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]12C ZINC000077287134 568924254 /nfs/dbraw/zinc/92/42/54/568924254.db2.gz FBNSBVRDAJVLAM-SEFGFODJSA-N 0 0 402.534 5.829 10 0 in-vitro HKAERN CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C[C@@H](O)C[C@@H]1O ZINC000077300881 569391386 /nfs/dbraw/zinc/39/13/86/569391386.db2.gz TVRDOFYYUWHDKA-JWNDDEFXSA-N 0 0 412.658 6.612 10 0 in-vitro HKAERN CCCc1ccc(O[P@@](=O)(Oc2ccccc2)Oc2cccc(C(C)C)c2)cc1 ZINC000077301497 569391384 /nfs/dbraw/zinc/39/13/84/569391384.db2.gz CPBYVQDBGFQUND-GDLZYMKVSA-N 0 0 410.450 7.407 10 0 in-vitro HKAERN CCCc1ccc(O[P@](=O)(Oc2ccccc2)Oc2cccc(C(C)C)c2)cc1 ZINC000077301501 569391428 /nfs/dbraw/zinc/39/14/28/569391428.db2.gz CPBYVQDBGFQUND-LJAQVGFWSA-N 0 0 410.450 7.407 10 0 in-vitro HKAERN C[C@]1(O[C@@H]2CCCCO2)CC[C@H]2[C@@H]3CC[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000077303389 569391398 /nfs/dbraw/zinc/39/13/98/569391398.db2.gz PRHDHXHSTQFNJQ-QCEAEOAHSA-N 0 0 412.618 5.669 10 0 in-vitro HKAERN C[C@]1(O[C@H]2CCCCO2)CC[C@H]2[C@@H]3CC[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@H]3CC[C@@]21C ZINC000077303392 569391440 /nfs/dbraw/zinc/39/14/40/569391440.db2.gz PRHDHXHSTQFNJQ-YSGCURHHSA-N 0 0 412.618 5.669 10 0 in-vitro HKAERN C[C@@H](CCN(CC[C@@H](C)CC(C)(C)C)S(=O)(=O)C(F)(F)F)CC(C)(C)C ZINC000077319827 569391485 /nfs/dbraw/zinc/39/14/85/569391485.db2.gz MGKIYGVCNYCAGL-IYBDPMFKSA-N 0 0 401.579 6.063 10 0 in-vitro HKAERN C[C@H](CCN(CC[C@@H](C)CC(C)(C)C)S(=O)(=O)C(F)(F)F)CC(C)(C)C ZINC000077319831 569391554 /nfs/dbraw/zinc/39/15/54/569391554.db2.gz MGKIYGVCNYCAGL-HZPDHXFCSA-N 0 0 401.579 6.063 10 0 in-vitro HKAERN C[C@@H](CCN(CC[C@H](C)CC(C)(C)C)S(=O)(=O)C(F)(F)F)CC(C)(C)C ZINC000077319834 569391626 /nfs/dbraw/zinc/39/16/26/569391626.db2.gz MGKIYGVCNYCAGL-HOTGVXAUSA-N 0 0 401.579 6.063 10 0 in-vitro HKAERN Fc1ccccc1-c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000077319932 568924146 /nfs/dbraw/zinc/92/41/46/568924146.db2.gz KXEPTKQNAIEYSK-UHFFFAOYSA-N 0 0 406.464 5.319 10 0 in-vitro HKAERN CC(C)=CCC/C(C)=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 ZINC000077952770 519402382 /nfs/dbraw/zinc/40/23/82/519402382.db2.gz OTXNTMVVOOBZCV-XBKCXTRYSA-N 0 0 410.642 8.292 10 0 HKAERN CCCCC/C=C/C/C=C/C/C=C\CCCCC(=O)Oc1ccc2ccc(=O)oc2c1 ZINC000083429673 519916344 /nfs/dbraw/zinc/91/63/44/519916344.db2.gz LPIXSKJJCANUQD-RNCOHGIQSA-N 0 0 422.565 7.288 10 0 HKAERN COC(=O)c1cccc(NC(=O)Nc2c3ccccc3[nH]c2-c2ccc(F)cc2)c1 ZINC000085808232 560897217 /nfs/dbraw/zinc/89/72/17/560897217.db2.gz RDVYCKXKYLXXTF-UHFFFAOYSA-N 0 0 403.413 5.405 10 0 HKAERN Cc1c(Br)cc(Br)c(Br)c1Br ZINC000087492634 559061912 /nfs/dbraw/zinc/06/19/12/559061912.db2.gz JNQLNTQRNCJMPJ-UHFFFAOYSA-N 0 0 407.725 5.045 10 0 HKAERN CCOc1ccc(CCc2c(NC(C)=O)ccc(OCC)c2OCC)cc1OCC ZINC000087492683 559061914 /nfs/dbraw/zinc/06/19/14/559061914.db2.gz SUCIXOYVXSEJIQ-UHFFFAOYSA-N 0 0 415.530 5.025 10 0 HKAERN O=C1c2ccc(Br)cc2Cc2ccc3cc(Br)ccc3c21 ZINC000087492721 559061917 /nfs/dbraw/zinc/06/19/17/559061917.db2.gz RYIUNWVRUYFAAL-UHFFFAOYSA-N 0 0 402.085 5.500 10 0 HKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3)C(C)C ZINC000087493030 559147071 /nfs/dbraw/zinc/14/70/71/559147071.db2.gz ODKQKCINTCFCGY-VOSAXSBLSA-N 0 0 412.702 8.089 10 0 HKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3)C(C)C ZINC000087493031 569352572 /nfs/dbraw/zinc/35/25/72/569352572.db2.gz ODKQKCINTCFCGY-QYHPSCTCSA-N 0 0 412.702 8.089 10 0 HKAERN CC(C)(C)OC(=O)n1cc(I)c2c1cccc2-c1ccccc1 ZINC000089203786 518862635 /nfs/dbraw/zinc/86/26/35/518862635.db2.gz YZXMNJHVDUKYFU-UHFFFAOYSA-N 0 0 419.262 5.696 10 0 HKAERN Cc1c2c(c(C)c(O)c1C)[C@H](Cn1nccc1-c1cccc3c1NCC3)C(C)(C)O2 ZINC000089210123 525933139 /nfs/dbraw/zinc/93/31/39/525933139.db2.gz SMGUJOXNYHENBD-IBGZPJMESA-N 0 0 403.526 5.104 10 0 HKAERN Cc1c2c(c(C)c(O)c1C)[C@@H](Cn1ccc(-c3cccc4c3NCC4)n1)C(C)(C)O2 ZINC000089210143 525932509 /nfs/dbraw/zinc/93/25/09/525932509.db2.gz ZRYHBHFXPNHCPD-LJQANCHMSA-N 0 0 403.526 5.104 10 0 HKAERN Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)ncc12 ZINC000089219996 527597311 /nfs/dbraw/zinc/59/73/11/527597311.db2.gz XQOJRTHPAADZOS-UHFFFAOYSA-N 0 0 409.920 6.233 10 0 HKAERN CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CC)cc4)c(F)c3)cc2)CC1 ZINC000090414813 569352595 /nfs/dbraw/zinc/35/25/95/569352595.db2.gz LISSPHZBHDPEMP-UHFFFAOYSA-N 0 0 400.581 8.796 10 0 HKAERN COc1ccc(-c2coc3c(CC=C(C)C)c4c(c(=O)c-3c2O)C=CC(C)(C)O4)cc1 ZINC000091301206 569065917 /nfs/dbraw/zinc/06/59/17/569065917.db2.gz GNPQWDWOWJVYMD-UHFFFAOYSA-N 0 0 418.489 5.867 10 0 HKAERN CCCC[C@@H](CC)C(=O)c1cc2c(Br)sc(Br)c2s1 ZINC000091301386 558890464 /nfs/dbraw/zinc/89/04/64/558890464.db2.gz UHHOTOYDCIDUJQ-MRVPVSSYSA-N 0 0 424.223 6.887 10 0 HKAERN CCCC[C@H](CC)C(=O)c1cc2c(Br)sc(Br)c2s1 ZINC000091301388 558890487 /nfs/dbraw/zinc/89/04/87/558890487.db2.gz UHHOTOYDCIDUJQ-QMMMGPOBSA-N 0 0 424.223 6.887 10 0 HKAERN CCOC(=O)N1CCc2c(c3cc(F)ccc3n2CCCCc2ccc(F)cc2)C1 ZINC000095092970 559079344 /nfs/dbraw/zinc/07/93/44/559079344.db2.gz ZIEHDCBSWSBSEY-UHFFFAOYSA-N 0 0 412.480 5.457 10 0 HKAERN Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc32)c1 ZINC000095587687 568638580 /nfs/dbraw/zinc/63/85/80/568638580.db2.gz ZCWXCBKGPJOAFQ-UHFFFAOYSA-N 0 0 417.534 5.245 10 0 HKAERN CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000095636507 574417139 /nfs/dbraw/zinc/41/71/39/574417139.db2.gz SGNBVLSWZMBQTH-LTWGNQDYSA-N 0 0 400.691 7.635 10 0 endogenous,in-man HKAERN C[C@@]12CC[C@H]([C@]3(C)CCC(=O)O3)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000096023844 559147439 /nfs/dbraw/zinc/14/74/39/559147439.db2.gz AHDUWGQSZYSNEY-BWNRNTQFSA-N 0 0 416.646 6.128 10 0 biogenic HKAERN C/C(=C\COc1c2ccoc2cc2oc(=O)ccc21)CC[C@H]1OC(C)(C)OC1(C)C ZINC000096023911 559089677 /nfs/dbraw/zinc/08/96/77/559089677.db2.gz DLFOGGFNAICJAO-XMUSRXTASA-N 0 0 412.482 5.575 10 0 biogenic HKAERN O=C(c1ccc(C(F)(F)F)cc1)N1CCS[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000096230589 568706803 /nfs/dbraw/zinc/70/68/03/568706803.db2.gz OCGKGNOAQVFEOE-MRXNPFEDSA-N 0 0 405.363 5.612 10 0 HKAERN O=C(c1ccc(C(F)(F)F)cc1)N1CCS[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000096230590 568706711 /nfs/dbraw/zinc/70/67/11/568706711.db2.gz OCGKGNOAQVFEOE-INIZCTEOSA-N 0 0 405.363 5.612 10 0 HKAERN COc1ccc([C@H](CC(=O)NCC(C)C)c2c[nH]c3ccc(Cl)cc32)cc1OC ZINC000096276827 568715554 /nfs/dbraw/zinc/71/55/54/568715554.db2.gz RMRMCALGQZOLMO-KRWDZBQOSA-N 0 0 414.933 5.133 10 0 HKAERN COc1ccc([C@@H](CC(=O)NCC(C)C)c2c[nH]c3ccc(Cl)cc32)cc1OC ZINC000096276828 568715584 /nfs/dbraw/zinc/71/55/84/568715584.db2.gz RMRMCALGQZOLMO-QGZVFWFLSA-N 0 0 414.933 5.133 10 0 HKAERN Cc1ccc2c(c1)Oc1ccc(C)cc1C(N1CCCN(C(=O)NC(C)(C)C)CC1)=N2 ZINC000096503588 558959313 /nfs/dbraw/zinc/95/93/13/558959313.db2.gz OLRTYFYQIGADMO-UHFFFAOYSA-N 0 0 420.557 5.003 10 0 HKAERN CC(C)c1noc(-c2ccc(NC(=O)[C@@H](C)c3ccc(F)cc3F)c(Cl)c2)n1 ZINC000097108190 568768236 /nfs/dbraw/zinc/76/82/36/568768236.db2.gz WILYFUNSOYEVNA-NSHDSACASA-N 0 0 405.832 5.534 10 0 HKAERN CC(C)c1noc(-c2ccc(NC(=O)[C@H](C)c3ccc(F)cc3F)c(Cl)c2)n1 ZINC000097108191 568768138 /nfs/dbraw/zinc/76/81/38/568768138.db2.gz WILYFUNSOYEVNA-LLVKDONJSA-N 0 0 405.832 5.534 10 0 HKAERN CC(C)(C)[P@]1(=O)Cc2ccccc2[C@H]1[C@@H]1c2ccccc2C[P@@]1(=O)C(C)(C)C ZINC000098210705 559127226 /nfs/dbraw/zinc/12/72/26/559127226.db2.gz CIZQXUYUWMNQSB-MPPVQRIUSA-N 0 0 414.466 7.819 10 0 HKAERN CC(C)(C)[P@@]1(=O)Cc2ccccc2[C@@H]1[C@H]1c2ccccc2C[P@]1(=O)C(C)(C)C ZINC000098210706 559127193 /nfs/dbraw/zinc/12/71/93/559127193.db2.gz CIZQXUYUWMNQSB-TUJIQRHUSA-N 0 0 414.466 7.819 10 0 HKAERN O=C1c2ccccc2C2=Nc3ccccc3S[C@H](c3ccccc3C(F)(F)F)C12 ZINC000101429234 560794370 /nfs/dbraw/zinc/79/43/70/560794370.db2.gz VZRKRWMVLKIEIS-JOCHJYFZSA-N 0 0 409.432 6.956 10 0 HKAERN O=C1c2ccccc2C2=Nc3ccccc3S[C@@H](c3ccccc3C(F)(F)F)C12 ZINC000101429235 560794373 /nfs/dbraw/zinc/79/43/73/560794373.db2.gz VZRKRWMVLKIEIS-QFIPXVFZSA-N 0 0 409.432 6.956 10 0 HKAERN CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O ZINC000101773754 291284722 /nfs/dbraw/zinc/28/47/22/291284722.db2.gz QNPMSYLDWCXEOI-CMBCZCRSSA-N 0 0 424.493 5.451 10 0 biogenic HKAERN CC(C)=CCC[C@]1(C)CCc2c(cc(O)c3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1 ZINC000101774275 291285334 /nfs/dbraw/zinc/28/53/34/291285334.db2.gz HERLGEHEPTZEHE-SQJMNOBHSA-N 0 0 424.493 5.340 10 0 biogenic HKAERN CC(C)=CCC[C@@]1(C)CCc2c(cc(O)c3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1 ZINC000101774277 291285275 /nfs/dbraw/zinc/28/52/75/291285275.db2.gz HERLGEHEPTZEHE-OFVILXPXSA-N 0 0 424.493 5.340 10 0 biogenic HKAERN CC(C)=CCC[C@]1(C)CCc2c(cc(O)c3c2O[C@@H](c2ccc(O)cc2O)CC3=O)O1 ZINC000101774280 291285384 /nfs/dbraw/zinc/28/53/84/291285384.db2.gz HERLGEHEPTZEHE-PXDATVDWSA-N 0 0 424.493 5.340 10 0 biogenic HKAERN CC(C)=CCC[C@@]1(C)CCc2c(cc(O)c3c2O[C@@H](c2ccc(O)cc2O)CC3=O)O1 ZINC000101774284 291285287 /nfs/dbraw/zinc/28/52/87/291285287.db2.gz HERLGEHEPTZEHE-BWKNWUBXSA-N 0 0 424.493 5.340 10 0 biogenic HKAERN CC(C)=CCCC1=CC[C@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1 ZINC000101774334 291285034 /nfs/dbraw/zinc/28/50/34/291285034.db2.gz NXIXBHMKUKUWCV-IZLXSDGUSA-N 0 0 400.606 7.520 10 0 biogenic HKAERN CC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1 ZINC000101774339 291285030 /nfs/dbraw/zinc/28/50/30/291285030.db2.gz NXIXBHMKUKUWCV-VSGBNLITSA-N 0 0 400.606 7.520 10 0 biogenic HKAERN CC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@@H](CCc2ccccc2)C1 ZINC000101774345 291284975 /nfs/dbraw/zinc/28/49/75/291284975.db2.gz NXIXBHMKUKUWCV-WUFINQPMSA-N 0 0 400.606 7.520 10 0 biogenic HKAERN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@]12N=NC[C@@H]2c1ccc(Cl)cc1Cl ZINC000102934476 559153574 /nfs/dbraw/zinc/15/35/74/559153574.db2.gz MIPAISKJWUAMTD-YFXJRYMSSA-N 0 0 423.299 6.298 10 0 HKAERN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@@]12N=NC[C@@H]2c1ccc(Cl)cc1Cl ZINC000102934479 559153704 /nfs/dbraw/zinc/15/37/04/559153704.db2.gz MIPAISKJWUAMTD-LEOXJPRUSA-N 0 0 423.299 6.298 10 0 HKAERN O=C1c2cccc3c(Br)ccc(c32)C([O-])=C1c1ccc2ccccc2n1 ZINC000103560069 559156276 /nfs/dbraw/zinc/15/62/76/559156276.db2.gz JWOBQCWNPQCVIA-HXUWFJFHSA-N 0 0 402.247 5.313 10 0 HKAERN O=C1c2cccc3c(Br)ccc(c32)C([O-])=C1c1ccc2ccccc2n1 ZINC000103560080 559156291 /nfs/dbraw/zinc/15/62/91/559156291.db2.gz JWOBQCWNPQCVIA-FQEVSTJZSA-N 0 0 402.247 5.313 10 0 HKAERN C/C(=C\c1nsc(Nc2ccc(Cl)cc2Cl)n1)NCc1ccc(C)cc1 ZINC000103573548 559156430 /nfs/dbraw/zinc/15/64/30/559156430.db2.gz OCNBVMBCKNFWBE-UKTHLTGXSA-N 0 0 405.354 6.048 10 0 HKAERN CCOc1ccc(N=C(C)Cc2nsc(Nc3ccc(F)c(Cl)c3)n2)cc1 ZINC000103606496 559156543 /nfs/dbraw/zinc/15/65/43/559156543.db2.gz QFMNKJQVIOPBME-ZRDIBKRKSA-N 0 0 404.898 5.946 10 0 HKAERN Cc1ccc(C2=C(c3ccc(C)cc3)C2(c2ccc(C)cc2)c2ccc(C)cc2)cc1 ZINC000106021563 569359324 /nfs/dbraw/zinc/35/93/24/569359324.db2.gz OKTYSCCEVLDLPA-UHFFFAOYSA-N 0 0 400.565 7.831 10 0 HKAERN CC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)CN(c2nccs2)CC1 ZINC000114976436 559186955 /nfs/dbraw/zinc/18/69/55/559186955.db2.gz FGGBQDLVIIWCEN-UHFFFAOYSA-N 0 0 411.477 5.357 10 0 HKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118912630 559205001 /nfs/dbraw/zinc/20/50/01/559205001.db2.gz YGJKELZDRWFHOR-PNWIJZDHSA-N 0 0 404.679 6.584 10 0 HKAERN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 ZINC000118913578 291296820 /nfs/dbraw/zinc/29/68/20/291296820.db2.gz GMBQZIIUCVWOCD-ARFBNMCRSA-N 0 0 416.646 5.794 10 0 biogenic,in-vitro HKAERN CC(=O)[C@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@@H](C)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118914000 559205213 /nfs/dbraw/zinc/20/52/13/559205213.db2.gz PATZWJFBWJISFP-SFIXMMKQSA-N 0 0 402.619 5.126 10 0 HKAERN CC(=O)[C@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118914002 559205182 /nfs/dbraw/zinc/20/51/82/559205182.db2.gz PATZWJFBWJISFP-BVBONTAFSA-N 0 0 402.619 5.126 10 0 HKAERN CC(=O)[C@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@@H](C)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118914004 559205326 /nfs/dbraw/zinc/20/53/26/559205326.db2.gz PATZWJFBWJISFP-NKNRJSGTSA-N 0 0 402.619 5.126 10 0 HKAERN CC(=O)[C@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118914005 559205279 /nfs/dbraw/zinc/20/52/79/559205279.db2.gz PATZWJFBWJISFP-MGIPXRKESA-N 0 0 402.619 5.126 10 0 HKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5CC=CC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118914006 559205274 /nfs/dbraw/zinc/20/52/74/559205274.db2.gz XGZQDBRFMPJPBO-AKAKXLQSSA-N 0 0 410.598 6.032 10 0 HKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5CC=CC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118914008 559205333 /nfs/dbraw/zinc/20/53/33/559205333.db2.gz XGZQDBRFMPJPBO-YOYLUOPQSA-N 0 0 410.598 6.032 10 0 HKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5CC=CC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118914010 559205315 /nfs/dbraw/zinc/20/53/15/559205315.db2.gz XGZQDBRFMPJPBO-GLUAJHGWSA-N 0 0 410.598 6.032 10 0 HKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5CC=CC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000118914011 559205304 /nfs/dbraw/zinc/20/53/04/559205304.db2.gz XGZQDBRFMPJPBO-ONMDTXNYSA-N 0 0 410.598 6.032 10 0 HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000136730837 559278378 /nfs/dbraw/zinc/27/83/78/559278378.db2.gz LZHRRGGNNXYJOT-MEAJOKFQSA-N 0 0 402.663 6.360 10 0 HKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000136730884 559278391 /nfs/dbraw/zinc/27/83/91/559278391.db2.gz LZHRRGGNNXYJOT-RYEROESMSA-N 0 0 402.663 6.360 10 0 HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000136730929 559278386 /nfs/dbraw/zinc/27/83/86/559278386.db2.gz LZHRRGGNNXYJOT-CJITWLRWSA-N 0 0 402.663 6.360 10 0 HKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000136730980 559278324 /nfs/dbraw/zinc/27/83/24/559278324.db2.gz LZHRRGGNNXYJOT-CCHXTOEHSA-N 0 0 402.663 6.360 10 0 HKAERN Cc1cc(O)cc2c1O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C=C2 ZINC000138280315 569053725 /nfs/dbraw/zinc/05/37/25/569053725.db2.gz FEGYJQTVMVOWKC-LOYIFYEOSA-N 0 0 400.647 8.304 10 0 HKAERN CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1ccc(O)cc1 ZINC000142281379 569359529 /nfs/dbraw/zinc/35/95/29/569359529.db2.gz OJXVMIIWGTVRRX-DOFZRALJSA-N 0 0 423.641 7.197 10 0 biogenic HKAERN Brc1c2ccccc2c(-c2ccccc2-c2ccccc2)c2ccccc12 ZINC000144772245 569355193 /nfs/dbraw/zinc/35/51/93/569355193.db2.gz NANUBXRTTQXXDS-UHFFFAOYSA-N 0 0 409.326 8.090 10 0 HKAERN FC(F)(F)c1cc(-c2ccc(Cl)c(Cl)c2)nc(I)n1 ZINC000145196132 560545445 /nfs/dbraw/zinc/54/54/45/560545445.db2.gz CQOWHTJSNCSOTN-UHFFFAOYSA-N 0 0 418.971 5.074 10 0 HKAERN O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCC[C@H]2c2ccco2)c(Cl)c1 ZINC000170629170 569250813 /nfs/dbraw/zinc/25/08/13/569250813.db2.gz OPSKHACTDWRIFY-HNNXBMFYSA-N 0 0 410.688 5.127 10 0 HKAERN O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCC[C@@H]2c2ccco2)c(Cl)c1 ZINC000170629173 569250802 /nfs/dbraw/zinc/25/08/02/569250802.db2.gz OPSKHACTDWRIFY-OAHLLOKOSA-N 0 0 410.688 5.127 10 0 HKAERN CC(Cc1ccccc1)(C1=N[C@@H](c2ccccc2)CO1)C1=N[C@@H](c2ccccc2)CO1 ZINC000205374288 569355500 /nfs/dbraw/zinc/35/55/00/569355500.db2.gz ZTYRVDVKIHBGIV-DNQXCXABSA-N 0 0 410.517 5.575 10 0 HKAERN Cc1ccc(N2C(=O)CN(c3ccccc3C)C(=O)[C@H]2/C=C\c2ccccc2)c(C)c1 ZINC000208305576 569292515 /nfs/dbraw/zinc/29/25/15/569292515.db2.gz LIKADVYDGSRTOX-QISJAXFESA-N 0 0 410.517 5.074 10 0 HKAERN Cc1ccc(N2C(=O)CN(c3ccccc3C)C(=O)[C@@H]2/C=C\c2ccccc2)c(C)c1 ZINC000208305616 569292494 /nfs/dbraw/zinc/29/24/94/569292494.db2.gz LIKADVYDGSRTOX-BZUDVJPZSA-N 0 0 410.517 5.074 10 0 HKAERN C/C(=C/c1ccccc1)[C@@H]1C(=O)N(c2ccc(C)c(C)c2)CC(=O)N1c1ccccc1 ZINC000208306700 569292514 /nfs/dbraw/zinc/29/25/14/569292514.db2.gz CJZXHVJIJJXSKJ-NBPRYXLLSA-N 0 0 410.517 5.155 10 0 HKAERN C/C(=C/c1ccccc1)[C@H]1C(=O)N(c2ccc(C)c(C)c2)CC(=O)N1c1ccccc1 ZINC000208306743 569292500 /nfs/dbraw/zinc/29/25/00/569292500.db2.gz CJZXHVJIJJXSKJ-YSCROCJJSA-N 0 0 410.517 5.155 10 0 HKAERN Clc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1 ZINC000222051612 569356595 /nfs/dbraw/zinc/35/65/95/569356595.db2.gz NOXDCUCUJFTIHW-UHFFFAOYSA-N 0 0 419.915 7.193 10 0 HKAERN O=C1C(Cl)=C(Cl)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000242463792 569369854 /nfs/dbraw/zinc/36/98/54/569369854.db2.gz DLYCWYGPVZYTLK-UHFFFAOYSA-N 0 0 408.284 5.037 10 0 HKAERN CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000248290294 574420865 /nfs/dbraw/zinc/42/08/65/574420865.db2.gz SGNBVLSWZMBQTH-YUQIDDJWSA-N 0 0 400.691 7.635 10 0 endogenous,in-man HKAERN Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](C1CCCCC1)O2 ZINC000253488357 569373299 /nfs/dbraw/zinc/37/32/99/569373299.db2.gz AIQBALGYMNABOH-AHWVRZQESA-N 0 0 416.952 6.943 10 0 HKAERN Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](C1CCCCC1)O2 ZINC000253488358 569373305 /nfs/dbraw/zinc/37/33/05/569373305.db2.gz AIQBALGYMNABOH-RSXGOPAZSA-N 0 0 416.952 6.943 10 0 HKAERN Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccccc1)O2 ZINC000253488535 569373492 /nfs/dbraw/zinc/37/34/92/569373492.db2.gz BADFIUZQKRAXFH-AOYPEHQESA-N 0 0 410.904 6.736 10 0 HKAERN Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccccc1)O2 ZINC000253488536 569373471 /nfs/dbraw/zinc/37/34/71/569373471.db2.gz BADFIUZQKRAXFH-RSXGOPAZSA-N 0 0 410.904 6.736 10 0 HKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253609192 569374251 /nfs/dbraw/zinc/37/42/51/569374251.db2.gz GLGKHJIHOAQVPU-CMDWPDLHSA-N 0 0 400.647 6.856 10 0 HKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253609194 569374226 /nfs/dbraw/zinc/37/42/26/569374226.db2.gz GLGKHJIHOAQVPU-GUNSNTELSA-N 0 0 400.647 6.856 10 0 HKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253609196 569374195 /nfs/dbraw/zinc/37/41/95/569374195.db2.gz GLGKHJIHOAQVPU-MYLXFVLPSA-N 0 0 400.647 6.856 10 0 HKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253609198 569374197 /nfs/dbraw/zinc/37/41/97/569374197.db2.gz GLGKHJIHOAQVPU-XFVXPVTDSA-N 0 0 400.647 6.856 10 0 HKAERN CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C ZINC000253609251 571855524 /nfs/dbraw/zinc/85/55/24/571855524.db2.gz JZVFJDZBLUFKCA-GWKAOZPZSA-N 0 0 412.702 7.801 10 0 endogenous,in-man HKAERN CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000253609252 574421658 /nfs/dbraw/zinc/42/16/58/574421658.db2.gz JZVFJDZBLUFKCA-UPNIJAAQSA-N 0 0 412.702 7.801 10 0 endogenous,in-man HKAERN CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C ZINC000253609253 574421659 /nfs/dbraw/zinc/42/16/59/574421659.db2.gz JZVFJDZBLUFKCA-ZRNIUWCVSA-N 0 0 412.702 7.801 10 0 endogenous,in-man HKAERN CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000253609254 574421655 /nfs/dbraw/zinc/42/16/55/574421655.db2.gz JZVFJDZBLUFKCA-ZSSIVFQDSA-N 0 0 412.702 7.801 10 0 endogenous,in-man HKAERN CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253609460 571855550 /nfs/dbraw/zinc/85/55/50/571855550.db2.gz SGNBVLSWZMBQTH-GTEDDXGXSA-N 0 0 400.691 7.635 10 0 endogenous,in-man HKAERN CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253609461 574421649 /nfs/dbraw/zinc/42/16/49/574421649.db2.gz SGNBVLSWZMBQTH-UOWUDCCCSA-N 0 0 400.691 7.635 10 0 endogenous,in-man HKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253609526 569374237 /nfs/dbraw/zinc/37/42/37/569374237.db2.gz YMMFNKXZULYSOQ-COHDLUESSA-N 0 0 420.678 5.554 10 0 HKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253609527 569374352 /nfs/dbraw/zinc/37/43/52/569374352.db2.gz YMMFNKXZULYSOQ-IZSHRCOMSA-N 0 0 420.678 5.554 10 0 HKAERN C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000255231862 291271523 /nfs/dbraw/zinc/27/15/23/291271523.db2.gz MCWVPSBQQXUCTB-XXCCSUBDSA-N 0 0 412.702 7.945 10 0 biogenic HKAERN Clc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@@H]2[C@@H]3c2ccccc2)cc1 ZINC000261493103 569380647 /nfs/dbraw/zinc/38/06/47/569380647.db2.gz BRPGZPULJRNMIB-GAUDMLSGSA-N 0 0 423.741 6.030 10 0 HKAERN Clc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@H]2[C@@H]3c2ccccc2)cc1 ZINC000261493104 569380689 /nfs/dbraw/zinc/38/06/89/569380689.db2.gz BRPGZPULJRNMIB-MGLHCMEQSA-N 0 0 423.741 6.030 10 0 HKAERN Clc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@@H]2[C@H]3c2ccccc2)cc1 ZINC000261493105 569380670 /nfs/dbraw/zinc/38/06/70/569380670.db2.gz BRPGZPULJRNMIB-NWSVULJOSA-N 0 0 423.741 6.030 10 0 HKAERN Clc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@H](c4ccccc4)[C@@H]23)cc1 ZINC000261493106 569380714 /nfs/dbraw/zinc/38/07/14/569380714.db2.gz BRPGZPULJRNMIB-QFDPPKTOSA-N 0 0 423.741 6.030 10 0 HKAERN Brc1ccc(-c2cs/c(=N/Cc3ccco3)n2-c2ccccc2)cc1 ZINC000261493173 569380620 /nfs/dbraw/zinc/38/06/20/569380620.db2.gz ZUZOGZSFQMAJIT-LSDHQDQOSA-N 0 0 411.324 5.662 10 0 HKAERN CCCCOC(=O)c1cc(N2C[C@]3(C)CCCC[C@]3(C)C2)c2cc(F)cc(F)c2n1 ZINC000261507238 569380792 /nfs/dbraw/zinc/38/07/92/569380792.db2.gz GTEGUYPNZWFGCP-PSWAGMNNSA-N 0 0 416.512 5.877 10 0 HKAERN CC(=O)O[C@@]1(I)CC[C@@H]2[C@H]3CC[C@@H]4CCC[C@H]4[C@@H]3CC[C@H]2C1 ZINC000263584704 519757821 /nfs/dbraw/zinc/75/78/21/519757821.db2.gz ZLTQIWYGKVMGPO-DSEYRMEUSA-N 0 0 416.343 5.333 10 0 HKAERN CC(=O)O[C@]1(I)CC[C@@H]2[C@H]3CC[C@@H]4CCC[C@H]4[C@@H]3CC[C@H]2C1 ZINC000263584705 519758430 /nfs/dbraw/zinc/75/84/30/519758430.db2.gz ZLTQIWYGKVMGPO-LWWDEJTHSA-N 0 0 416.343 5.333 10 0 HKAERN CC(=O)O[C@]1(I)CC[C@H]2[C@H](CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]32)C1 ZINC000263584706 519758469 /nfs/dbraw/zinc/75/84/69/519758469.db2.gz ZLTQIWYGKVMGPO-NOQVWOFTSA-N 0 0 416.343 5.333 10 0 HKAERN CCC1(CC)CC(C)(C)c2c1cc1c(c2Br)C(C)(C)CC1(CC)CC ZINC000263615714 569380947 /nfs/dbraw/zinc/38/09/47/569380947.db2.gz DTVNULIVVOTHAI-UHFFFAOYSA-N 0 0 405.464 7.927 10 0 HKAERN CO[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 ZINC000263618071 569380897 /nfs/dbraw/zinc/38/08/97/569380897.db2.gz RCXPTZJNVLDKKV-DODVTEIESA-N 0 0 400.691 8.043 10 0 HKAERN CO[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 ZINC000263618072 569380956 /nfs/dbraw/zinc/38/09/56/569380956.db2.gz RCXPTZJNVLDKKV-HMZWGCPASA-N 0 0 400.691 8.043 10 0 HKAERN CO[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 ZINC000263618073 569380939 /nfs/dbraw/zinc/38/09/39/569380939.db2.gz RCXPTZJNVLDKKV-NMMIOWLESA-N 0 0 400.691 8.043 10 0 HKAERN C[C@@H](CCOC(=O)C1CCC(C(=O)OCC[C@@H](C)CC(C)(C)C)CC1)CC(C)(C)C ZINC000263618896 569380963 /nfs/dbraw/zinc/38/09/63/569380963.db2.gz WAZDXGJKJAFKFP-FDRBHKFBSA-N 0 0 424.666 6.804 10 0 HKAERN C[C@H](CCOC(=O)C1CCC(C(=O)OCC[C@@H](C)CC(C)(C)C)CC1)CC(C)(C)C ZINC000263618897 569380859 /nfs/dbraw/zinc/38/08/59/569380859.db2.gz WAZDXGJKJAFKFP-JTVPBKEVSA-N 0 0 424.666 6.804 10 0 HKAERN C[C@@H](CCOC(=O)C1CCC(C(=O)OCC[C@H](C)CC(C)(C)C)CC1)CC(C)(C)C ZINC000263618898 569380864 /nfs/dbraw/zinc/38/08/64/569380864.db2.gz WAZDXGJKJAFKFP-PHZLKFDYSA-N 0 0 424.666 6.804 10 0 HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000263619341 569380951 /nfs/dbraw/zinc/38/09/51/569380951.db2.gz YEYCQJVCAMFWCO-DODVTEIESA-N 0 0 414.674 7.569 10 0 HKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000263619342 569380890 /nfs/dbraw/zinc/38/08/90/569380890.db2.gz YEYCQJVCAMFWCO-NMMIOWLESA-N 0 0 414.674 7.569 10 0 HKAERN C=C(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C ZINC000299817745 568783551 /nfs/dbraw/zinc/78/35/51/568783551.db2.gz RCXORQWZHHYMBR-UETQSQTQSA-N 0 0 424.713 8.233 10 0 biogenic HKAERN O=C(N[C@@H](CO)Cc1cccc2ccccc21)OCC1c2ccccc2-c2ccccc21 ZINC000390823130 526859823 /nfs/dbraw/zinc/85/98/23/526859823.db2.gz TWTMYLHPVTYDKL-OAQYLSRUSA-N 0 0 423.512 5.282 10 0 HKAERN Cc1c(C)c(OCc2c(C(C)C)nnn2-c2c(Cl)cccc2Cl)ccc1CO ZINC000498049362 569259641 /nfs/dbraw/zinc/25/96/41/569259641.db2.gz QSZZRAYSXJIIDD-UHFFFAOYSA-N 0 0 420.340 5.386 10 0 HKAERN C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(N=O)c1ccccc1 ZINC000536553496 560771675 /nfs/dbraw/zinc/77/16/75/560771675.db2.gz MRCCKBKIGAZOBG-HSZRJFAPSA-N 0 0 422.528 6.572 10 0 HKAERN C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(N=O)c1ccccc1 ZINC000536553500 560771704 /nfs/dbraw/zinc/77/17/04/560771704.db2.gz MRCCKBKIGAZOBG-QHCPKHFHSA-N 0 0 422.528 6.572 10 0 HKAERN CC(C)Oc1cc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl ZINC000583652953 569024695 /nfs/dbraw/zinc/02/46/95/569024695.db2.gz KUXXRFZRBKCRSZ-UHFFFAOYSA-N 0 0 423.287 6.608 10 0 HKAERN O=c1nc(N2CCOCC2)oc2c1cccc2-c1cccc2c3ccccc3sc21 ZINC000653813192 568765931 /nfs/dbraw/zinc/76/59/31/568765931.db2.gz SMMSWOMXOZLOPI-UHFFFAOYSA-N 0 0 414.486 5.060 10 0 HKAERN CC[C@H]1[C@@H](O)[C@@H]2[C@H]3CC[C@@H]([C@@H](C)CCCO)[C@]3(C)CC[C@H]2[C@]2(C)CC[C@H](O)C[C@H]12 ZINC000669678958 569070307 /nfs/dbraw/zinc/07/03/07/569070307.db2.gz DQBAHTQWQZRMFH-RYAHHEOFSA-N 0 0 406.651 5.022 10 0 HKAERN C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C ZINC000725236950 571317886 /nfs/dbraw/zinc/31/78/86/571317886.db2.gz FYHRJWMENCALJY-CCLDBICNSA-N 0 0 402.663 6.361 10 0 HKAERN CC(C)(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1cccs1 ZINC000725264997 559173672 /nfs/dbraw/zinc/17/36/72/559173672.db2.gz MREUWJSHZQQTBG-VAWYXSNFSA-N 0 0 411.548 6.084 10 0 HKAERN CC(C)(C)OC(=O)/C=C/c1cc(Cl)ccc1OCc1ccccc1Br ZINC000725273766 559179148 /nfs/dbraw/zinc/17/91/48/559179148.db2.gz BQLARWIQJCJCAC-DHZHZOJOSA-N 0 0 423.734 6.036 10 0 HKAERN CC(C)(C)OC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl ZINC000725273788 559179171 /nfs/dbraw/zinc/17/91/71/559179171.db2.gz GSADJEZOPCLYNY-DHZHZOJOSA-N 0 0 423.734 6.036 10 0 HKAERN