smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCN(CCCC)C(=O)Cn1c2ccccc2nc1-c1ccc(F)cc1 ZINC000008787323 209801086 /nfs/dbraw/zinc/80/10/86/209801086.db2.gz VXPWSPJYOFVITQ-UHFFFAOYSA-N 0 0 381.495 5.271 10 0 GKAERN C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008562724 209784876 /nfs/dbraw/zinc/78/48/76/209784876.db2.gz ISLAVZJNBNQTAR-AWEZNQCLSA-N 0 0 386.278 6.066 10 0 GKAERN O=C(Oc1ccc(OCc2ccccc2)cc1)c1sc2ccccc2c1Cl ZINC000006228499 209638862 /nfs/dbraw/zinc/63/88/62/209638862.db2.gz XVPFPDMYFIHFHQ-UHFFFAOYSA-N 0 0 394.879 6.353 10 0 GKAERN O=C(NC1CCCCCCCCCCC1)c1ccccc1CCc1ccccc1 ZINC000005603072 209605342 /nfs/dbraw/zinc/60/53/42/209605342.db2.gz FVARYWCZWFXQNV-UHFFFAOYSA-N 0 0 391.599 6.875 10 0 GKAERN CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1 ZINC000005520455 209600238 /nfs/dbraw/zinc/60/02/38/209600238.db2.gz YKACMOQPAHCYMP-UHFFFAOYSA-N 0 0 396.556 6.028 10 0 GKAERN CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@]21[C@]1(OC(=O)c2ccccc21)[C@@H]3CCC ZINC000040934213 291146794 /nfs/dbraw/zinc/14/67/94/291146794.db2.gz KKXDPTDDMLHVAK-MUSNRYMWSA-N 0 0 378.468 5.046 10 0 biogenic,in-vitro GKAERN COc1ccc2nc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)sc2c1 ZINC000004756495 209523094 /nfs/dbraw/zinc/52/30/94/209523094.db2.gz QBEIBQRKDGDZIA-XVNBXDOJSA-N 0 0 379.268 5.264 10 0 GKAERN Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000004589861 209501675 /nfs/dbraw/zinc/50/16/75/209501675.db2.gz VGNVCDODPDPWAD-NRFANRHFSA-N 0 0 392.886 5.067 10 0 GKAERN O=C(Nc1ccc(Cl)cc1)c1ccccc1C(=O)Nc1ccc(Cl)cc1 ZINC000003087483 209411835 /nfs/dbraw/zinc/41/18/35/209411835.db2.gz DDBVBGZVSRAJBZ-UHFFFAOYSA-N 0 0 385.250 5.498 10 0 GKAERN CCCCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(OC)cc1 ZINC000002614966 209370890 /nfs/dbraw/zinc/37/08/90/209370890.db2.gz YSZVLQVBKYGNET-UHFFFAOYSA-N 0 0 381.472 5.303 10 0 GKAERN CC(=C/c1ccccc1)/C=C1\SC(=S)N(c2ccc3ccccc3c2)C1=O ZINC000002233557 209351644 /nfs/dbraw/zinc/35/16/44/209351644.db2.gz BYALEJWJFJWPLW-UGSYRSLKSA-N 0 0 387.529 6.192 10 0 GKAERN O=C1/C(=C/c2ccc(Cl)cc2Cl)CC/C1=C/c1ccc(Cl)cc1Cl ZINC000002190080 209350356 /nfs/dbraw/zinc/35/03/56/209350356.db2.gz IXJAKPMSFCFUDZ-MFUUIURDSA-N 0 0 398.116 7.130 10 0 GKAERN COc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2C)cc1Br ZINC000001986152 209343746 /nfs/dbraw/zinc/34/37/46/209343746.db2.gz BPFFUAVIALRRIX-XBXARRHUSA-N 0 0 380.669 5.071 10 0 GKAERN Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)nc1-c1ccc(C)cc1 ZINC000001959551 209343763 /nfs/dbraw/zinc/34/37/63/209343763.db2.gz WTLWFWRDGRRDFO-NTEUORMPSA-N 0 0 376.525 6.202 10 0 GKAERN CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1 ZINC000001974472 209343016 /nfs/dbraw/zinc/34/30/16/209343016.db2.gz AXOPNBZWEPSHFX-AWNIVKPZSA-N 0 0 398.915 5.823 10 0 GKAERN O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1nc(-c2ccccc2)cs1 ZINC000001937200 209342693 /nfs/dbraw/zinc/34/26/93/209342693.db2.gz RKSHWXQAIPJEED-VQHVLOKHSA-N 0 0 375.280 5.769 10 0 GKAERN COc1ccccc1CNc1c(F)c(F)c2nc3snc(C)c3cc2c1F ZINC000000642852 209254110 /nfs/dbraw/zinc/25/41/10/209254110.db2.gz LBWFXHBRBHYOPS-UHFFFAOYSA-N 0 0 389.402 5.191 10 0 GKAERN Cc1cc2c(Br)cc(-c3ccccc3)nc2cc1Br ZINC000036075699 209245493 /nfs/dbraw/zinc/24/54/93/209245493.db2.gz WOZFXRMFUWQSRE-UHFFFAOYSA-N 0 0 377.079 5.735 10 0 GKAERN COc1ccc(NC=Cc2nc(SCc3ccc(Cl)cc3)nnc2C)cc1 ZINC000100363783 209244668 /nfs/dbraw/zinc/24/46/68/209244668.db2.gz IXMDMWFMKBQXTJ-QXMHVHEDSA-N 0 0 398.919 5.217 10 0 GKAERN CCCCc1nc(Cl)c([C@@H]2C[C@H](c3ccccc3)ON2c2ccccc2)[nH]1 ZINC000090429150 209237055 /nfs/dbraw/zinc/23/70/55/209237055.db2.gz ZGNGEZQDYZKCOQ-RBUKOAKNSA-N 0 0 381.907 6.030 10 0 GKAERN Cc1cccc(N2O[C@@H](c3ccccc3)C[C@H]2c2ccc(-c3ccccc3)cc2)c1 ZINC000090398063 209236786 /nfs/dbraw/zinc/23/67/86/209236786.db2.gz STAPOHCBRJJQLB-WUFINQPMSA-N 0 0 391.514 7.286 10 0 GKAERN COC(=O)c1c(NC(=O)c2ccc(C)c(C)c2)sc(C)c1-c1ccccc1 ZINC000001974011 212262181 /nfs/dbraw/zinc/26/21/81/212262181.db2.gz HCXVUDVCHDSMKO-UHFFFAOYSA-N 0 0 379.481 5.379 10 0 GKAERN O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)c(Cl)c1 ZINC000001324055 212235600 /nfs/dbraw/zinc/23/56/00/212235600.db2.gz FHZJPYKPESGDDM-UHFFFAOYSA-N 0 0 383.687 6.023 10 0 GKAERN Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccc(C(C)C)cc3)cc2)c(C)c1 ZINC000001284247 212234310 /nfs/dbraw/zinc/23/43/10/212234310.db2.gz HBCIDXNCSIBRFW-UHFFFAOYSA-N 0 0 387.479 5.898 10 0 GKAERN CC(C)=CCOc1ccc(-c2coc3c(ccc4c3C=CC(C)(C)O4)c2=O)cc1 ZINC000004716529 209188801 /nfs/dbraw/zinc/18/88/01/209188801.db2.gz KMTVRFNKQCNYOQ-UHFFFAOYSA-N 0 0 388.463 5.989 10 0 GKAERN CCOc1ccc2nc(-n3c(=O)c4ccccc4nc3-c3ccccc3)sc2c1 ZINC000103290545 212158063 /nfs/dbraw/zinc/15/80/63/212158063.db2.gz VGWPUESBTIGJAP-UHFFFAOYSA-N 0 0 399.475 5.061 10 0 GKAERN CCc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)s1 ZINC000090415600 212151857 /nfs/dbraw/zinc/15/18/57/212151857.db2.gz IDXNPNGJFKXVGC-UHFFFAOYSA-N 0 0 383.560 8.064 10 0 GKAERN Clc1ccc2c(c1)nccc2Nc1cccc(-c2nc3ccccc3s2)c1 ZINC000090493887 212152050 /nfs/dbraw/zinc/15/20/50/212152050.db2.gz MUCYAODTPGRAAJ-UHFFFAOYSA-N 0 0 387.895 6.909 10 0 GKAERN CCOC(=O)Cn1c(/C=C\c2ccc(Cl)cc2Cl)nc2ccccc21 ZINC000098023238 212157188 /nfs/dbraw/zinc/15/71/88/212157188.db2.gz PQQLVBYEZSLESJ-NTMALXAHSA-N 0 0 375.255 5.077 10 0 GKAERN COc1ccc(N(c2ccccc2)c2ccccc2)cc1-c1nc2ccccc2o1 ZINC000090548041 212150784 /nfs/dbraw/zinc/15/07/84/212150784.db2.gz ATNZFNJEOBJQDL-UHFFFAOYSA-N 0 0 392.458 6.973 10 0 GKAERN O=C(Nc1ccccc1-c1ccc(Cl)nc1)c1ccccc1C(F)(F)F ZINC000090488044 212150732 /nfs/dbraw/zinc/15/07/32/212150732.db2.gz WDCYTFZEUZURBD-UHFFFAOYSA-N 0 0 376.765 5.673 10 0 GKAERN Clc1ccccc1/C=C/C1=NN(c2ccccc2)[C@H](c2ccccc2Cl)C1 ZINC000096328857 203834108 /nfs/dbraw/zinc/83/41/08/203834108.db2.gz RGEREJNBGBQLQN-NSFRLNINSA-N 0 0 393.317 7.014 10 0 GKAERN CCCC(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)OCC ZINC000001906298 203922467 /nfs/dbraw/zinc/92/24/67/203922467.db2.gz ADXAHGQHIDJAER-UHFFFAOYSA-N 0 0 396.306 5.093 10 0 GKAERN CCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCCC)cc2)cc1 ZINC000001965253 203923293 /nfs/dbraw/zinc/92/32/93/203923293.db2.gz DRMCBDJXUWWDPU-OVCLIPMQSA-N 0 0 381.472 5.084 10 0 GKAERN COC(=O)c1c(NC(=O)c2c(C)cc(C)cc2C)sc(C)c1-c1ccccc1 ZINC000001973856 203924107 /nfs/dbraw/zinc/92/41/07/203924107.db2.gz DIZRDQUIXQVJCG-UHFFFAOYSA-N 0 0 393.508 5.688 10 0 GKAERN Cc1nc2cc(C(C)C)c(-c3ccc(Cl)c(OCC4CC4)c3)cc2c(=O)[nH]1 ZINC000003820237 204019473 /nfs/dbraw/zinc/01/94/73/204019473.db2.gz JERXWDBVRYWKDD-UHFFFAOYSA-N 0 0 382.891 5.464 10 0 GKAERN CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccccc1OC ZINC000004192417 204031172 /nfs/dbraw/zinc/03/11/72/204031172.db2.gz PRRXTTMIDKYZNJ-UHFFFAOYSA-N 0 0 390.361 5.183 10 0 GKAERN Cc1ccc2c(c1)[C@H](SCC(=O)N[C@@H]1CCCC[C@@H]1C)CC1(CCCC1)O2 ZINC000004714841 204067790 /nfs/dbraw/zinc/06/77/90/204067790.db2.gz VOPBHKZODMWSTO-FBBABVLZSA-N 0 0 387.589 5.560 10 0 GKAERN Cc1ccc2cc3cc(C(=O)N(Cc4cccs4)C4CCCC4)oc3nc2c1 ZINC000004906846 204089716 /nfs/dbraw/zinc/08/97/16/204089716.db2.gz OVCVEKIKVLVUCG-UHFFFAOYSA-N 0 0 390.508 5.936 10 0 GKAERN COc1ccc([C@H](C(=O)c2ccccc2)c2ccc(Br)cc2)cc1 ZINC000005360482 204128153 /nfs/dbraw/zinc/12/81/53/204128153.db2.gz AVHFBCAWJFYWJD-HXUWFJFHSA-N 0 0 381.269 5.473 10 0 GKAERN Cc1ccc(NC(=O)COc2ccc(C(C)C)c(C)c2)c(Br)c1 ZINC000005698007 204147850 /nfs/dbraw/zinc/14/78/50/204147850.db2.gz IUHCRCXURWOVDP-UHFFFAOYSA-N 0 0 376.294 5.207 10 0 GKAERN Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000005724988 204148491 /nfs/dbraw/zinc/14/84/91/204148491.db2.gz UURHYJPNUQPDAS-UHFFFAOYSA-N 0 0 378.177 5.338 10 0 GKAERN Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000005753426 204149738 /nfs/dbraw/zinc/14/97/38/204149738.db2.gz WFHCFDNXKPMEOP-UHFFFAOYSA-N 0 0 385.385 5.698 10 0 GKAERN CC(C)CCCCCOP(OCCCCCC(C)C)Oc1ccccc1 ZINC000005758475 204150087 /nfs/dbraw/zinc/15/00/87/204150087.db2.gz GPKQLHLOONCFDY-UHFFFAOYSA-N 0 0 382.525 7.758 10 0 GKAERN COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(-c2ccc(C)cc2)cc1 ZINC000005814808 204153540 /nfs/dbraw/zinc/15/35/40/204153540.db2.gz HHUKKLDLOZZJQF-UHFFFAOYSA-N 0 0 395.886 5.650 10 0 GKAERN Cc1nc2scc(-c3cccs3)c2c(Sc2nnc3n2CCCCC3)n1 ZINC000005937559 204158826 /nfs/dbraw/zinc/15/88/26/204158826.db2.gz TUQZRKNXOGNZEF-UHFFFAOYSA-N 0 0 399.570 5.197 10 0 GKAERN O=C1S/C(=C\c2ccccc2Cl)C(=O)N1c1ccc(Br)cc1 ZINC000005583307 204141786 /nfs/dbraw/zinc/14/17/86/204141786.db2.gz PHNSZNHBMAYVPB-ZROIWOOFSA-N 0 0 394.677 5.343 10 0 GKAERN Cc1cccc(C)c1OCC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 ZINC000006216640 204170927 /nfs/dbraw/zinc/17/09/27/204170927.db2.gz MEABQVLWEACMSP-UHFFFAOYSA-N 0 0 392.524 5.323 10 0 GKAERN COc1ccc(/C=C/c2nc3ccccc3n2Cc2cccc3ccccc32)cc1 ZINC000006368565 204175543 /nfs/dbraw/zinc/17/55/43/204175543.db2.gz DSCWIICLKJVTFA-OBGWFSINSA-N 0 0 390.486 6.417 10 0 GKAERN Cc1sc(NC(=O)c2cccc(F)c2)nc1-c1ccc(Br)cc1 ZINC000006375921 204175643 /nfs/dbraw/zinc/17/56/43/204175643.db2.gz HNCLLPOVOLUFBX-UHFFFAOYSA-N 0 0 391.265 5.272 10 0 GKAERN CCCOc1ccc(-c2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1 ZINC000006398435 204177716 /nfs/dbraw/zinc/17/77/16/204177716.db2.gz MGKKVWKSBSFSHZ-UHFFFAOYSA-N 0 0 387.892 5.896 10 0 GKAERN Cc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)c3cccs3)c2)cc1 ZINC000006735112 204197743 /nfs/dbraw/zinc/19/77/43/204197743.db2.gz ZRVHTOGLUHWREZ-OAQYLSRUSA-N 0 0 394.521 5.087 10 0 GKAERN Cc1cc(OCC(=O)Oc2c(C)cc(Br)cc2C)cc(C)c1Cl ZINC000006922078 204225359 /nfs/dbraw/zinc/22/53/59/204225359.db2.gz QWTURFYIUFKURY-UHFFFAOYSA-N 0 0 397.696 5.321 10 0 GKAERN Clc1ccc(-c2csc(SCc3cccc(Br)c3)n2)cc1 ZINC000012129725 204374349 /nfs/dbraw/zinc/37/43/49/204374349.db2.gz MPIKPIPOXPOIMB-UHFFFAOYSA-N 0 0 396.762 6.518 10 0 GKAERN CCc1cccc(CC)c1NC(=O)/C=C/c1cc(Br)ccc1OC ZINC000015960726 204586124 /nfs/dbraw/zinc/58/61/24/204586124.db2.gz SMGYRIANQJCSDE-FMIVXFBMSA-N 0 0 388.305 5.234 10 0 GKAERN CSc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2scc3c2CCCC3)C1 ZINC000020909284 204744712 /nfs/dbraw/zinc/74/47/12/204744712.db2.gz GWPSIWGAJCURGJ-HNNXBMFYSA-N 0 0 399.581 5.084 10 0 GKAERN Cc1nc(NC(=O)c2ccccc2)sc1Cc1cccc(Br)c1 ZINC000036639233 205019657 /nfs/dbraw/zinc/01/96/57/205019657.db2.gz JSHJVNFHJNIXPV-UHFFFAOYSA-N 0 0 387.302 5.057 10 0 GKAERN C[C@H](NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cccc2ccccc21 ZINC000045484567 205097219 /nfs/dbraw/zinc/09/72/19/205097219.db2.gz ZAMUQCLCZMDPSF-NSHDSACASA-N 0 0 377.387 5.137 10 0 GKAERN CCc1ccc(Oc2ncnc(Nc3cc(Cl)ccc3Cl)c2N)cc1 ZINC000040778446 205070922 /nfs/dbraw/zinc/07/09/22/205070922.db2.gz UZLSCDZACMZTBB-UHFFFAOYSA-N 0 0 375.259 5.464 10 0 GKAERN COc1ccc(OC)c(NC(=O)c2sc3ccc4ccccc4c3c2Cl)c1 ZINC000040828387 205072140 /nfs/dbraw/zinc/07/21/40/205072140.db2.gz DALKUOYHAOWQIH-UHFFFAOYSA-N 0 0 397.883 5.977 10 0 GKAERN Cc1ccc(OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(Br)c1 ZINC000040868228 205074460 /nfs/dbraw/zinc/07/44/60/205074460.db2.gz MAJOIXYBJRQKOQ-QPJJXVBHSA-N 0 0 386.072 5.683 10 0 GKAERN COc1ccc(CNc2nc(Nc3ccc(Cl)cc3)nc3ccccc32)cc1 ZINC000072260695 205318956 /nfs/dbraw/zinc/31/89/56/205318956.db2.gz BGWGDPGWSBXSTH-UHFFFAOYSA-N 0 0 390.874 5.648 10 0 GKAERN COc1ccc(Nc2nc(Nc3cc(Cl)ccc3O)nc3ccccc32)cc1 ZINC000072261041 205319024 /nfs/dbraw/zinc/31/90/24/205319024.db2.gz ZHZDIKPYMKZREP-UHFFFAOYSA-N 0 0 392.846 5.485 10 0 GKAERN CC(=O)c1ccc(Nc2nc3ccccc3c(NCc3ccc(C)cc3)n2)cc1 ZINC000072260620 205319176 /nfs/dbraw/zinc/31/91/76/205319176.db2.gz VZFOCIQWIOCIFO-UHFFFAOYSA-N 0 0 382.467 5.497 10 0 GKAERN Clc1ccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)cc1 ZINC000072260507 205319303 /nfs/dbraw/zinc/31/93/03/205319303.db2.gz NSEKGTIKCCUCIW-UHFFFAOYSA-N 0 0 395.293 6.292 10 0 GKAERN Cc1ccc(CNc2nc(Nc3cc(Cl)ccc3C)nc3ccccc32)cc1 ZINC000072260646 205319444 /nfs/dbraw/zinc/31/94/44/205319444.db2.gz OWOKBNMPZVQERM-UHFFFAOYSA-N 0 0 388.902 6.256 10 0 GKAERN Cc1ccc(CNc2nc(Nc3ccc(C)c(Cl)c3)nc3ccccc32)cc1 ZINC000072260644 205319536 /nfs/dbraw/zinc/31/95/36/205319536.db2.gz QNONICPXQQVPER-UHFFFAOYSA-N 0 0 388.902 6.256 10 0 GKAERN O=C(c1ccccc1CSC1CCC1)c1ccccc1CSC1CCC1 ZINC000095933751 205504226 /nfs/dbraw/zinc/50/42/26/205504226.db2.gz QVTGMQDNDWZAFM-UHFFFAOYSA-N 0 0 382.594 6.489 10 0 GKAERN Cc1cc(C)cc(-c2nnc3cc(Cl)c(Br)cc3c2Cl)c1 ZINC000095705127 205505277 /nfs/dbraw/zinc/50/52/77/205505277.db2.gz RYPRUPCWXVWIAN-UHFFFAOYSA-N 0 0 382.088 5.983 10 0 GKAERN O=C(Nc1cccc(/C=C\c2ccncc2)c1)C(c1ccccc1)c1ccccc1 ZINC000096482264 205568100 /nfs/dbraw/zinc/56/81/00/205568100.db2.gz DGTKNVPPPSPCDO-PFONDFGASA-N 0 0 390.486 6.023 10 0 GKAERN CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)NCc1ccoc1 ZINC000306146354 209108140 /nfs/dbraw/zinc/10/81/40/209108140.db2.gz FZNNBSHTNRBBBD-LIJGZOPESA-N 0 0 383.576 7.042 10 0 GKAERN Cc1cc(C(=O)c2cc(Br)sc2Br)c(C)s1 ZINC000204773587 205822852 /nfs/dbraw/zinc/82/28/52/205822852.db2.gz YQHMZVRZEXWGEA-UHFFFAOYSA-N 0 0 380.126 5.182 10 0 GKAERN CC[C@@H]1C[C@]2(c3ccc(Cl)cc3)CCC[C@](C(=O)NCc3ccncc3)(C1)C2 ZINC000226551607 206096358 /nfs/dbraw/zinc/09/63/58/206096358.db2.gz QHEUBJAFWQJUDI-QFWMQHCXSA-N 0 0 396.962 5.670 10 0 GKAERN CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)NCc1ccoc1 ZINC000306146353 206209269 /nfs/dbraw/zinc/20/92/69/206209269.db2.gz FZNNBSHTNRBBBD-BHVWNTRMSA-N 0 0 383.576 7.042 10 0 GKAERN Cc1ncc(NC(=O)CCC2CCCC2)n1-c1nc(-c2ccc(C)cc2)cs1 ZINC000032508776 206257649 /nfs/dbraw/zinc/25/76/49/206257649.db2.gz XGYOPRVNNVGUJS-UHFFFAOYSA-N 0 0 394.544 5.522 10 0 GKAERN O=P1(CNc2ccccc2)CN(c2ccccc2)CN(c2ccccc2)C1 ZINC000001872955 206291507 /nfs/dbraw/zinc/29/15/07/206291507.db2.gz RLJGXZSSEKQPOF-UHFFFAOYSA-N 0 0 377.428 5.318 10 0 GKAERN CCOc1ccc2nc(Cl)c(CN(Cc3ccco3)C(=O)C3CCC3)cc2c1 ZINC000001367895 206291288 /nfs/dbraw/zinc/29/12/88/206291288.db2.gz GJXBHGVBASLQBN-UHFFFAOYSA-N 0 0 398.890 5.209 10 0 GKAERN O=C(Nc1ccccn1)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1 ZINC000090624080 206299155 /nfs/dbraw/zinc/29/91/55/206299155.db2.gz ADQWVYOZABUXCT-UHFFFAOYSA-N 0 0 392.764 5.798 10 0 GKAERN O=c1c2ccccc2nc(CCCc2c[nH]c3ccccc23)n1-c1ccccc1 ZINC000026570196 206303253 /nfs/dbraw/zinc/30/32/53/206303253.db2.gz SLXYRRRGRLCWSN-UHFFFAOYSA-N 0 0 379.463 5.042 10 0 GKAERN C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(Cl)cc1 ZINC000000849832 206328065 /nfs/dbraw/zinc/32/80/65/206328065.db2.gz JTPOQCSQWCOQMK-HRAATJIYSA-N 0 0 391.902 6.324 10 0 GKAERN Cc1cc(C)c(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c(Cl)c1 ZINC000001925809 206394204 /nfs/dbraw/zinc/39/42/04/206394204.db2.gz FNPLEQLRJBXJRT-JLHYYAGUSA-N 0 0 391.898 6.188 10 0 GKAERN CCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2OCC)cc1OC ZINC000001904503 206394281 /nfs/dbraw/zinc/39/42/81/206394281.db2.gz AXTIQVOWRVRXCP-FYWRMAATSA-N 0 0 383.488 5.315 10 0 GKAERN CC(C)Oc1ccc(-c2csc(NC(=O)/C=C/c3cccc(Cl)c3)n2)cc1 ZINC000001909450 206394358 /nfs/dbraw/zinc/39/43/58/206394358.db2.gz DWIBIYGCRKIGOA-IZZDOVSWSA-N 0 0 398.915 5.903 10 0 GKAERN Cc1sc(NC(=O)/C=C/c2c(Cl)cccc2Cl)nc1-c1ccccc1 ZINC000001940369 206394428 /nfs/dbraw/zinc/39/44/28/206394428.db2.gz QIAVJYYECDTLAL-ZHACJKMWSA-N 0 0 389.307 6.077 10 0 GKAERN COC(=O)c1c(NC(=O)/C=C/c2ccc(F)cc2)sc(C)c1-c1ccccc1 ZINC000001974586 206395688 /nfs/dbraw/zinc/39/56/88/206395688.db2.gz QOBWUVHGGQFRLH-JLHYYAGUSA-N 0 0 395.455 5.301 10 0 GKAERN CCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000001965294 206396112 /nfs/dbraw/zinc/39/61/12/206396112.db2.gz PQXURBSWJQMOTM-BJMVGYQFSA-N 0 0 383.797 5.800 10 0 GKAERN COc1ccccc1-c1c(C)nn2c1nc(C)cc2N[C@H]1CCCc2ccccc21 ZINC000003063563 206455525 /nfs/dbraw/zinc/45/55/25/206455525.db2.gz YRMXZXSXPJDRPK-NRFANRHFSA-N 0 0 398.510 5.511 10 0 GKAERN CCN1c2cc(C(=O)N[C@H]3CCCC[C@H]3C)ccc2Sc2ccccc2C1=O ZINC000003061149 206456469 /nfs/dbraw/zinc/45/64/69/206456469.db2.gz SQGYYGIMZGXXRZ-QAPCUYQASA-N 0 0 394.540 5.126 10 0 GKAERN Cc1ccc(Cl)c2sc(NC(=O)c3cccc(Br)c3)nc21 ZINC000004330876 206514964 /nfs/dbraw/zinc/51/49/64/206514964.db2.gz ZFCJBFDBGYNOHK-UHFFFAOYSA-N 0 0 381.682 5.273 10 0 GKAERN CN(C)c1ccc(Oc2ccc3c(c2)CC[C@@H]2[C@@H]4CCC(=O)[C@]4(C)CC[C@H]32)cc1 ZINC000004347807 206516409 /nfs/dbraw/zinc/51/64/09/206516409.db2.gz ULYOBMCBSNBRSQ-DDRRAVBJSA-N 0 0 389.539 5.970 10 0 GKAERN O=C(c1cccc(I)c1)N(c1ccccc1)c1ccccc1 ZINC000000865566 211491754 /nfs/dbraw/zinc/49/17/54/211491754.db2.gz YRRCRFYCNOTURU-UHFFFAOYSA-N 0 0 399.231 5.270 10 0 GKAERN C/C(=C\c1ccccc1)C1=NO[C@@H](C[C@@H]2CC(/C(C)=C\c3ccccc3)=NO2)C1 ZINC000100382140 211385521 /nfs/dbraw/zinc/38/55/21/211385521.db2.gz JKWTWRSUPHXFOT-XKTCZOJPSA-N 0 0 386.495 5.873 10 0 GKAERN CCCCCC[C@]1(CCCCCCCCCCC(=O)OC)OCC(C)(C)N1O ZINC000100128218 211381086 /nfs/dbraw/zinc/38/10/86/211381086.db2.gz JJBQJGSYLSZDNS-HSZRJFAPSA-N 0 0 398.608 6.183 10 0 GKAERN CCCOc1ccc(-c2csc(NC(=O)COc3c(C)cccc3C)n2)cc1 ZINC000006221721 206645232 /nfs/dbraw/zinc/64/52/32/206645232.db2.gz NRXPVRHXXPZYAL-UHFFFAOYSA-N 0 0 396.512 5.233 10 0 GKAERN CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@H](O)CC1 ZINC000096341736 211336291 /nfs/dbraw/zinc/33/62/91/211336291.db2.gz YUGCAAVRZWBXEQ-UMHODALSSA-N 0 0 384.648 7.619 10 0 GKAERN CC(C)CNC(=O)C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1ccc(Cl)nc1 ZINC000096290625 211331097 /nfs/dbraw/zinc/33/10/97/211331097.db2.gz YBTZKAJQWGXMDJ-OAHLLOKOSA-N 0 0 390.314 5.164 10 0 GKAERN C[C@@H](NC(=O)Nc1ccc(F)cc1)c1c2c(sc1-n1cccc1)CCCC2 ZINC000006768615 206673327 /nfs/dbraw/zinc/67/33/27/206673327.db2.gz QIPGRMDYEYSZMV-CQSZACIVSA-N 0 0 383.492 5.439 10 0 GKAERN O=C(c1ccc(F)cc1Cc1ccccc1)c1ccc(F)cc1Cc1ccccc1 ZINC000095933212 211283610 /nfs/dbraw/zinc/28/36/10/211283610.db2.gz JDQPDOCEAZSMQC-UHFFFAOYSA-N 0 0 398.452 6.377 10 0 GKAERN O=C(c1ccc(O)cc1Cc1ccccc1)c1ccc(O)cc1Cc1ccccc1 ZINC000095079464 211219158 /nfs/dbraw/zinc/21/91/58/211219158.db2.gz SVCSWJCWCJWDMQ-UHFFFAOYSA-N 0 0 394.470 5.510 10 0 GKAERN FC(F)(F)[C@@H](Cc1ccccc1)S[C@H](Cc1ccccc1)C(F)(F)F ZINC000095080783 211217949 /nfs/dbraw/zinc/21/79/49/211217949.db2.gz NXHTVNWNTAWWGR-HZPDHXFCSA-N 0 0 378.381 6.067 10 0 GKAERN CC1(C)c2cc(C=O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21 ZINC000091368547 211190412 /nfs/dbraw/zinc/19/04/12/211190412.db2.gz UYYIDAUTJHSFIH-UHFFFAOYSA-N 0 0 389.498 7.275 10 0 GKAERN O=C(CC1=CCCCC1)N1CCC[C@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000076941150 211127362 /nfs/dbraw/zinc/12/73/62/211127362.db2.gz INISWSZWHMVCLD-FQEVSTJZSA-N 0 0 392.499 5.014 10 0 GKAERN COc1ccc(CNc2nc(Nc3ccc(C)cc3C)nc3ccccc32)cc1 ZINC000072260721 211083770 /nfs/dbraw/zinc/08/37/70/211083770.db2.gz AMYDDWKNZQEIQE-UHFFFAOYSA-N 0 0 384.483 5.611 10 0 GKAERN CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C ZINC000072266260 211083528 /nfs/dbraw/zinc/08/35/28/211083528.db2.gz ILYCWAKSDCYMBB-VKXTXMCSSA-N 0 0 398.675 7.721 10 0 in-man GKAERN COC(=O)c1cccc(Nc2nc3ccccc3c(Nc3ccc(C)cc3)n2)c1 ZINC000072260431 211083199 /nfs/dbraw/zinc/08/31/99/211083199.db2.gz AUPFJLMNOPCKEJ-UHFFFAOYSA-N 0 0 384.439 5.212 10 0 GKAERN COc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc3ccccc32)cc1 ZINC000072261013 211082926 /nfs/dbraw/zinc/08/29/26/211082926.db2.gz AYHGGYZBHLBORZ-UHFFFAOYSA-N 0 0 376.847 5.779 10 0 GKAERN Brc1ccc([C@@]2(CC3CCCC3)c3ccccc3-c3nccn32)cn1 ZINC000072109198 211069483 /nfs/dbraw/zinc/06/94/83/211069483.db2.gz CCURDBOJGLDCJF-NRFANRHFSA-N 0 0 394.316 5.393 10 0 GKAERN COc1ccc(C(=O)OCCCCCCCCCCCSC(C)=O)cc1 ZINC000071973487 211066715 /nfs/dbraw/zinc/06/67/15/211066715.db2.gz PEMSBCLVRPQCIL-UHFFFAOYSA-N 0 0 380.550 5.643 10 0 GKAERN C[C@H](NC(=O)c1ccc(Br)s1)c1ccc(Cl)c(Cl)c1 ZINC000070134380 211041208 /nfs/dbraw/zinc/04/12/08/211041208.db2.gz KXQDXBRAUSBYQC-ZETCQYMHSA-N 0 0 379.106 5.308 10 0 GKAERN Fc1ccc(-c2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc1 ZINC000008787362 206764953 /nfs/dbraw/zinc/76/49/53/206764953.db2.gz HGIUWDUKSYVOBQ-UHFFFAOYSA-N 0 0 380.850 5.965 10 0 GKAERN ClC1=C(Cl)[C@@]2(Cl)[C@@H](c3ccccc3)C[C@]1(Cl)C2(Cl)Cl ZINC000065742787 211000819 /nfs/dbraw/zinc/00/08/19/211000819.db2.gz MLGHNAMZGTYPPT-FXAINCCUSA-N 0 0 376.925 6.006 10 0 in-vitro GKAERN CCCCOc1cc(-c2cc3c(cc2C(C)C)nc(C)[nH]c3=O)ccc1Cl ZINC000013679446 206988859 /nfs/dbraw/zinc/98/88/59/206988859.db2.gz BWRSQHUDQIKDHM-UHFFFAOYSA-N 0 0 384.907 5.854 10 0 GKAERN Clc1ccc(Cl)c(Nc2nc3ccccc3c(NC3CCCCC3)n2)c1 ZINC000041152708 210798552 /nfs/dbraw/zinc/79/85/52/210798552.db2.gz BSAOUVNZAZXNAM-UHFFFAOYSA-N 0 0 387.314 6.425 10 0 GKAERN C[C@@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)c1ccccc1Br ZINC000014425677 207021229 /nfs/dbraw/zinc/02/12/29/207021229.db2.gz VRKHQMLSQXUGRV-GFCCVEGCSA-N 0 0 378.697 5.012 10 0 GKAERN CC(=O)c1ccc(Nc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2N)cc1 ZINC000040782807 210794445 /nfs/dbraw/zinc/79/44/45/210794445.db2.gz LORPMWRVGRDIQZ-UHFFFAOYSA-N 0 0 382.851 5.068 10 0 GKAERN COc1ccc(-c2nc(CN3CCc4c(Cl)cccc4C3)c(C)o2)c(F)c1 ZINC000015068226 207042126 /nfs/dbraw/zinc/04/21/26/207042126.db2.gz HQRSCIHUDAZRDV-UHFFFAOYSA-N 0 0 386.854 5.009 10 0 GKAERN CCc1cc(Oc2cccc(C(C)C)c2)nc(SCc2cccc(OC)c2)n1 ZINC000036350210 210721061 /nfs/dbraw/zinc/72/10/61/210721061.db2.gz IZWVWCXECLCKLP-UHFFFAOYSA-N 0 0 394.540 6.256 10 0 GKAERN CCC(=O)N(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C1CC1 ZINC000035975643 210702763 /nfs/dbraw/zinc/70/27/63/210702763.db2.gz NKWIDYMLGMYXEJ-UHFFFAOYSA-N 0 0 389.499 5.128 10 0 GKAERN Cc1ccc(CN(C(=S)Nc2ccccc2F)[C@H](C)c2ccccc2)cc1 ZINC000017077453 207082685 /nfs/dbraw/zinc/08/26/85/207082685.db2.gz ZATSLBAFSDCOBY-GOSISDBHSA-N 0 0 378.516 6.094 10 0 GKAERN CC(C)(COCc1cccc(C(=O)c2ccccc2)c1)c1ccc(Cl)cc1 ZINC000033884438 210654909 /nfs/dbraw/zinc/65/49/09/210654909.db2.gz HKRQCVQVDLJMBV-UHFFFAOYSA-N 0 0 378.899 6.065 10 0 GKAERN COc1cc(C)ccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1 ZINC000020357270 207190453 /nfs/dbraw/zinc/19/04/53/207190453.db2.gz ZDEQMIRCIVOMAP-UHFFFAOYSA-N 0 0 376.525 5.403 10 0 GKAERN COc1ccc(-c2ccc3nc(-c4cc(F)ccc4O)oc3c2)c(OC)c1OC ZINC000023452807 207277445 /nfs/dbraw/zinc/27/74/45/207277445.db2.gz QARDOXDPHOIPOD-UHFFFAOYSA-N 0 0 395.386 5.032 10 0 GKAERN O=C(Nc1cccc(Br)c1)N(Cc1ccccc1)Cc1ccccc1 ZINC000026394058 207313835 /nfs/dbraw/zinc/31/38/35/207313835.db2.gz DDACIMUTPFKIGT-UHFFFAOYSA-N 0 0 395.300 5.683 10 0 GKAERN CCOP(=O)(CCCCCCOc1c(Cl)cccc1Cl)OCC ZINC000027754982 207329723 /nfs/dbraw/zinc/32/97/23/207329723.db2.gz GBTQUMXCSHNNEV-UHFFFAOYSA-N 0 0 383.252 6.199 10 0 GKAERN Cn1nc(C(F)(F)F)c(/C=C\C(=O)Oc2ccc(C(C)(C)C)cc2)c1Cl ZINC000033376518 207457649 /nfs/dbraw/zinc/45/76/49/207457649.db2.gz OOSPWZQDLUQENI-KTKRTIGZSA-N 0 0 386.801 5.009 10 0 GKAERN O=C(/C=C\c1ccc(Cl)cc1Cl)Nc1c(F)c(F)c(F)c(F)c1F ZINC000033413740 207459625 /nfs/dbraw/zinc/45/96/25/207459625.db2.gz DELFTKWKBFTSDX-RQOWECAXSA-N 0 0 382.115 5.341 10 0 GKAERN Cc1cccc(Nc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2N)c1 ZINC000040781674 207607204 /nfs/dbraw/zinc/60/72/04/207607204.db2.gz RIFUDLAKUYPFFW-UHFFFAOYSA-N 0 0 393.800 5.527 10 0 GKAERN Cc1cc(Oc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2N)ccc1Cl ZINC000040797931 207611600 /nfs/dbraw/zinc/61/16/00/207611600.db2.gz WIRXHXOPGMATGD-UHFFFAOYSA-N 0 0 390.270 5.875 10 0 GKAERN Cc1nc(-c2c[nH]c(C(=O)Nc3ccc(Oc4cccc(F)c4)nc3)c2)cs1 ZINC000058332544 207775869 /nfs/dbraw/zinc/77/58/69/207775869.db2.gz VQWASVWOHLHPMT-UHFFFAOYSA-N 0 0 394.431 5.025 10 0 GKAERN Cc1cc2c(nc(-c3cccnc3)nc2Nc2cccc(Cl)c2Cl)s1 ZINC000072260876 207989997 /nfs/dbraw/zinc/98/99/97/207989997.db2.gz YKELZNGEZKUDTB-UHFFFAOYSA-N 0 0 387.295 6.112 10 0 GKAERN CCCCCCn1cc(C(=O)c2cccc3ccccc32)cc1Br ZINC000077293321 208036015 /nfs/dbraw/zinc/03/60/15/208036015.db2.gz ACYOUYILTQRHQD-UHFFFAOYSA-N 0 0 384.317 6.215 10 0 in-vitro GKAERN CC(C)(C)OC(=O)N1CCC(CCCOc2nsc3ccccc32)CC1 ZINC000095083727 208152391 /nfs/dbraw/zinc/15/23/91/208152391.db2.gz JYAYROGPOMJFKW-UHFFFAOYSA-N 0 0 376.522 5.102 10 0 GKAERN O=C(C[C@@H](c1ccc(F)cc1)C1CCC1)C[C@H](c1ccc(F)cc1)C1CCC1 ZINC000095933725 208239573 /nfs/dbraw/zinc/23/95/73/208239573.db2.gz VBHVANBMRRPFCD-PLQXJYEYSA-N 0 0 382.494 6.782 10 0 GKAERN COc1cccc(OC)c1[C@H]1CCCC(=O)N1Cc1ccc2ccccc2c1 ZINC000098176767 208370015 /nfs/dbraw/zinc/37/00/15/208370015.db2.gz OTTGQGPWYRHAGG-HXUWFJFHSA-N 0 0 375.468 5.111 10 0 GKAERN CCCC(CCC)NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc21 ZINC000023326772 210440679 /nfs/dbraw/zinc/44/06/79/210440679.db2.gz MFGHJRRZXTUJPE-UHFFFAOYSA-N 0 0 390.483 5.329 10 0 GKAERN CC(C)(C)Cc1c(Br)sc(N)c1C(=O)c1ccc(Cl)cc1 ZINC000103229451 208418662 /nfs/dbraw/zinc/41/86/62/208418662.db2.gz DETPFBWDXTVXGW-UHFFFAOYSA-N 0 0 386.742 5.566 10 0 GKAERN CCOc1cc(CNCc2ccco2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874925 210364670 /nfs/dbraw/zinc/36/46/70/210364670.db2.gz ANQIYGHKDYFYEC-UHFFFAOYSA-N 0 0 385.891 5.509 10 0 GKAERN Clc1ccc(CNc2cccc(I)c2)cc1Cl ZINC000020361302 210328429 /nfs/dbraw/zinc/32/84/29/210328429.db2.gz SBHNQUGZSGBDJR-UHFFFAOYSA-N 0 0 378.040 5.210 10 0 GKAERN CC(C)c1ccc(-c2csc3ncnc(N4CCCC[C@H]4CCO)c23)cc1 ZINC000020319143 210325496 /nfs/dbraw/zinc/32/54/96/210325496.db2.gz CDRMFNRRMUBCBB-SFHVURJKSA-N 0 0 381.545 5.223 10 0 GKAERN Cc1cccc(Cl)c1NC(=S)N(Cc1ccccc1F)C[C@@H]1CCCO1 ZINC000020418211 210332909 /nfs/dbraw/zinc/33/29/09/210332909.db2.gz NIYFUGQFFPNNJZ-INIZCTEOSA-N 0 0 392.927 5.166 10 0 GKAERN Cc1c(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)oc2ccc3c(c12)C=CC1(CCCC1)O3 ZINC000020512856 208813665 /nfs/dbraw/zinc/81/36/65/208813665.db2.gz IXWCGDGJTROCDD-GPMSIDNRSA-N 0 0 393.527 6.014 10 0 GKAERN c1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccccc1)N2 ZINC000002471956 220536583 /nfs/dbraw/zinc/53/65/83/220536583.db2.gz QFFPIDFQUQPHQF-DHIUTWEWSA-N 0 0 382.467 5.003 10 0 GKAERN Cc1nc2ccc3nc(NC(=O)C45CC6CC(CC(C6)C4)C5)sc3c2s1 ZINC000004031622 220671713 /nfs/dbraw/zinc/67/17/13/220671713.db2.gz ZJRCFDQZPJLEKL-UHFFFAOYSA-N 0 0 383.542 5.369 10 0 GKAERN COc1cc(C=O)cc(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c1OC(C)C ZINC000004227218 220694724 /nfs/dbraw/zinc/69/47/24/220694724.db2.gz VYEUEUGLGQGNMK-UHFFFAOYSA-N 0 0 398.543 6.682 10 0 GKAERN CCC(=O)Nc1cccc(C2=NN(c3ccccc3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000005307394 220856146 /nfs/dbraw/zinc/85/61/46/220856146.db2.gz NSGWDPURDLHRLS-HSZRJFAPSA-N 0 0 387.458 5.530 10 0 GKAERN COc1ccc2ccccc2c1[C@@H](c1ccc(Cl)cc1)n1nnc2ccccc21 ZINC000005361491 220861909 /nfs/dbraw/zinc/86/19/09/220861909.db2.gz UESYIDSSARXMAC-XMMPIXPASA-N 0 0 399.881 5.884 10 0 GKAERN Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2)c(Br)c1 ZINC000005698005 220893074 /nfs/dbraw/zinc/89/30/74/220893074.db2.gz XVRVDXWXELBZCD-UHFFFAOYSA-N 0 0 382.685 5.209 10 0 GKAERN C/C(=C\c1nsc(Nc2ccc(Cl)cc2Cl)n1)NCc1ccccc1 ZINC000005909407 220906781 /nfs/dbraw/zinc/90/67/81/220906781.db2.gz NFQCKVBIKGVEPF-FMIVXFBMSA-N 0 0 391.327 5.739 10 0 GKAERN CC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000005848007 220901865 /nfs/dbraw/zinc/90/18/65/220901865.db2.gz ZRYHMEDIXZGCKK-UHFFFAOYSA-N 0 0 377.871 5.947 10 0 GKAERN CC(=O)NCC[C@H]1CC(=O)c2ccc(-c3ccc(OCc4ccccc4)cc3)cc21 ZINC000245189552 209026924 /nfs/dbraw/zinc/02/69/24/209026924.db2.gz QXWMUBMQILYTTC-QFIPXVFZSA-N 0 0 399.490 5.129 10 0 GKAERN O=C(Cn1c2ccccc2nc1-c1ccccc1F)Nc1ccccc1Cl ZINC000008787431 221059477 /nfs/dbraw/zinc/05/94/77/221059477.db2.gz NWHXPQYFCJMTQB-UHFFFAOYSA-N 0 0 379.822 5.135 10 0 GKAERN COc1ccc(-c2csc3ncnc(Nc4ccc(OC)c(OC)c4)c23)cc1 ZINC000008609191 221046652 /nfs/dbraw/zinc/04/66/52/221046652.db2.gz IPKOQYGQRYAPIY-UHFFFAOYSA-N 0 0 393.468 5.128 10 0 GKAERN CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccnc2)cc1 ZINC000011874452 221134840 /nfs/dbraw/zinc/13/48/40/221134840.db2.gz VQVPCPZZRNLPCT-VWLOTQADSA-N 0 0 383.495 5.109 10 0 GKAERN COc1ccc(-c2nc(CN(C)[C@@H](C)c3nc(C)sc3C)c(C)o2)cc1C ZINC000012595432 221212262 /nfs/dbraw/zinc/21/22/62/221212262.db2.gz RDCOSXJNTIGATD-ZDUSSCGKSA-N 0 0 385.533 5.233 10 0 GKAERN O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1 ZINC000013493822 221270139 /nfs/dbraw/zinc/27/01/39/221270139.db2.gz RWXHLTYIYFTHSQ-UHFFFAOYSA-N 0 0 399.277 5.427 10 0 GKAERN CC[C@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccc(Br)cc1 ZINC000014597112 221311954 /nfs/dbraw/zinc/31/19/54/221311954.db2.gz LEZBFIMHGCHQAG-LBPRGKRZSA-N 0 0 388.092 5.032 10 0 GKAERN Clc1ccc(-c2[nH]nc(N3CCC[C@@H]4CCCC[C@@H]43)c2-c2ccncc2)cc1 ZINC000014970871 221321553 /nfs/dbraw/zinc/32/15/53/221321553.db2.gz ZOXBZBPUCXTGNN-JXFKEZNVSA-N 0 0 392.934 5.951 10 0 GKAERN CC(C)(C)c1ccc(Cn2c3ccccc3nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000016323225 221360997 /nfs/dbraw/zinc/36/09/97/221360997.db2.gz HTOZSGJODKTUKT-UHFFFAOYSA-N 0 0 396.578 7.347 10 0 GKAERN Nc1c(Nc2ccc(Cl)cc2Cl)ncnc1N1CCCc2ccccc21 ZINC000040780138 132406161 /nfs/dbraw/zinc/40/61/61/132406161.db2.gz KNPLDADILIRDEI-UHFFFAOYSA-N 0 0 386.286 5.194 10 0 GKAERN COc1ccc(/C=C\C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1 ZINC000095934566 136182632 /nfs/dbraw/zinc/18/26/32/136182632.db2.gz ZJJZYZVTHYJNOT-YMNDNWDPSA-N 0 0 398.506 5.687 10 0 GKAERN C[C@@H](NC(=O)c1cc(Br)ccc1Cl)c1ccc(Cl)s1 ZINC000037985717 221876346 /nfs/dbraw/zinc/87/63/46/221876346.db2.gz FMUPMHMJGOUECS-SSDOTTSWSA-N 0 0 379.106 5.308 10 0 GKAERN O=C(/C=C/c1c(Cl)cccc1Cl)Nc1nnc(C2CCCCC2)s1 ZINC000040869112 221932856 /nfs/dbraw/zinc/93/28/56/221932856.db2.gz UEEVXFSKASBROJ-MDZDMXLPSA-N 0 0 382.316 5.545 10 0 GKAERN CCCCc1ccc(NC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000040868643 221933768 /nfs/dbraw/zinc/93/37/68/221933768.db2.gz DCNJDAGNYMNEHP-UHFFFAOYSA-N 0 0 398.462 5.082 10 0 GKAERN COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1ccsc1)C2 ZINC000055327756 222019931 /nfs/dbraw/zinc/01/99/31/222019931.db2.gz QIPCZBNQNSXOMK-UHFFFAOYSA-N 0 0 385.916 5.472 10 0 GKAERN Cc1csc([C@H](C)N(C)Cc2nc3ccccc3c(NC3CCCCC3)n2)n1 ZINC000064058484 222069703 /nfs/dbraw/zinc/06/97/03/222069703.db2.gz DPPRUZYQRWEWBR-INIZCTEOSA-N 0 0 395.576 5.332 10 0 GKAERN O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(NC(=O)C3CC3)cn2)cc1 ZINC000064754552 222080915 /nfs/dbraw/zinc/08/09/15/222080915.db2.gz ALZVVTGFFMCXEF-UHFFFAOYSA-N 0 0 391.858 5.003 10 0 GKAERN Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1[C@H](CC(C)C)c1cccnc1 ZINC000065385315 222125876 /nfs/dbraw/zinc/12/58/76/222125876.db2.gz FKXVCDCWAHTBNJ-JOCHJYFZSA-N 0 0 385.515 5.290 10 0 GKAERN COc1ccc(C)cc1Nc1nc2ccccc2c(NCc2ccc(C)cc2)n1 ZINC000072260636 222218648 /nfs/dbraw/zinc/21/86/48/222218648.db2.gz KZNJTGPDOURCKQ-UHFFFAOYSA-N 0 0 384.483 5.611 10 0 GKAERN Cc1ccc(Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccccc32)cc1 ZINC000072260448 222219012 /nfs/dbraw/zinc/21/90/12/222219012.db2.gz FMKQTOWCJVCIAI-UHFFFAOYSA-N 0 0 395.293 6.732 10 0 GKAERN COc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc3ccccc32)cc1 ZINC000072261053 222219243 /nfs/dbraw/zinc/21/92/43/222219243.db2.gz JNVNCLXMNAYKSB-UHFFFAOYSA-N 0 0 390.874 6.087 10 0 GKAERN Cc1cccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c1C ZINC000072260531 222219309 /nfs/dbraw/zinc/21/93/09/222219309.db2.gz OIXCDVRWMKHVND-UHFFFAOYSA-N 0 0 388.902 6.256 10 0 GKAERN CCN(CC)C(=O)c1cnc2ccc(Cl)cc2c1NCc1ccc(F)cc1 ZINC000072328528 222228560 /nfs/dbraw/zinc/22/85/60/222228560.db2.gz DNJPOQQHRBKUDB-UHFFFAOYSA-N 0 0 385.870 5.121 10 0 GKAERN Oc1ccc(/C=C/c2ccc(/C=C\c3ccc(O)cc3)c(Br)c2)cc1 ZINC000083433923 222312062 /nfs/dbraw/zinc/31/20/62/222312062.db2.gz OXPHQQMZTXMEGO-BARZBYPCSA-N 0 0 393.280 6.201 10 0 GKAERN Oc1ccc(/C=C/c2ccc(/C=C\c3ccc(O)cc3)cc2Br)cc1 ZINC000083433924 222312358 /nfs/dbraw/zinc/31/23/58/222312358.db2.gz OXPHQQMZTXMEGO-REVGSHNISA-N 0 0 393.280 6.201 10 0 GKAERN O=C(Oc1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1 ZINC000095883991 222360431 /nfs/dbraw/zinc/36/04/31/222360431.db2.gz TYBDFPFKJSUJKU-UHFFFAOYSA-N 0 0 383.241 5.247 10 0 GKAERN O=C(c1ccc(CSC2CCC2)cc1)c1ccc(CSC2CCC2)cc1 ZINC000095933779 222360654 /nfs/dbraw/zinc/36/06/54/222360654.db2.gz IKNKSOUAIALNGV-UHFFFAOYSA-N 0 0 382.594 6.489 10 0 GKAERN O=C(c1cc(F)cc(F)c1C1CCCC1)c1cc(F)cc(F)c1C1CCCC1 ZINC000095933944 222361034 /nfs/dbraw/zinc/36/10/34/222361034.db2.gz LKVFHOYNZXSAQH-UHFFFAOYSA-N 0 0 390.420 6.789 10 0 GKAERN COc1c(C(=O)c2cccc(C3CCCC3)c2OC)cccc1C1CCCC1 ZINC000095933929 222361239 /nfs/dbraw/zinc/36/12/39/222361239.db2.gz YZVDGGUJJBJMJA-UHFFFAOYSA-N 0 0 378.512 6.250 10 0 GKAERN O=C(c1cc(F)c(F)c(F)c1C1CCC1)c1cc(F)c(F)c(F)c1C1CCC1 ZINC000095933759 222361493 /nfs/dbraw/zinc/36/14/93/222361493.db2.gz PFMDBNLHKLXJGV-UHFFFAOYSA-N 0 0 398.346 6.287 10 0 GKAERN Cc1nc(NC(=O)Cc2ccccc2)sc1Cc1cc(Cl)ccc1Cl ZINC000036639412 534464100 /nfs/dbraw/zinc/46/41/00/534464100.db2.gz QEKZTUHJAFJVFZ-UHFFFAOYSA-N 0 0 391.323 5.530 10 0 GKAERN Cc1nc(NC(=O)Cc2ccccc2)sc1Cc1cccc(C(F)(F)F)c1 ZINC000036639403 534464881 /nfs/dbraw/zinc/46/48/81/534464881.db2.gz SVADLTAJBQOBSZ-UHFFFAOYSA-N 0 0 390.430 5.242 10 0 GKAERN O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000000734341 527173399 /nfs/dbraw/zinc/17/33/99/527173399.db2.gz NJMQUSUUAPWIGM-UHFFFAOYSA-N 0 0 384.694 5.001 10 0 GKAERN CCCCOC(=O)c1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1 ZINC000006635603 528565912 /nfs/dbraw/zinc/56/59/12/528565912.db2.gz CMQKHUGZWVAUHO-UHFFFAOYSA-N 0 0 397.858 5.809 10 0 GKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)NCC[C@]4(C)[C@H]3CC[C@]12C ZINC000004743442 560199829 /nfs/dbraw/zinc/19/98/29/560199829.db2.gz FKEMOURCBNXSDQ-HZPUXBNGSA-N 0 0 399.663 6.754 10 0 in-vitro GKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000005761087 560202951 /nfs/dbraw/zinc/20/29/51/560202951.db2.gz OIMXTYUHMBQQJM-HSVWHVBGSA-N 0 0 392.627 7.459 10 0 biogenic,in-vitro GKAERN Cc1nn(C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1Oc1ccc(Cl)cc1 ZINC000001047897 570238273 /nfs/dbraw/zinc/23/82/73/570238273.db2.gz UXJHJDZAYUVXJB-UHFFFAOYSA-N 0 0 394.780 5.653 10 0 GKAERN Cc1c(Br)cccc1NC(=O)/C=C/c1ccc(-c2ccccc2)s1 ZINC000048534226 570250733 /nfs/dbraw/zinc/25/07/33/570250733.db2.gz DFOXMURQSMRYET-ACCUITESSA-N 0 0 398.325 6.138 10 0 GKAERN O=C(Nc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000001515404 570264399 /nfs/dbraw/zinc/26/43/99/570264399.db2.gz AZXVSUNTLIKEHZ-UHFFFAOYSA-N 0 0 395.871 5.966 10 0 GKAERN COc1ccc([C@@H]2CCN(C[C@@H]3CC=CCC3)c3c(C)cccc3S2)cc1 ZINC000216124894 570295990 /nfs/dbraw/zinc/29/59/90/570295990.db2.gz CGDADRJELPGCOR-KNQAVFIVSA-N 0 0 379.569 6.403 10 0 GKAERN O=C(Nc1ccc(OC2CCCCC2)cc1)c1ccc(Br)s1 ZINC000583652921 570300887 /nfs/dbraw/zinc/30/08/87/570300887.db2.gz DFUWFUHVKDHMQC-UHFFFAOYSA-N 0 0 380.307 5.474 10 0 GKAERN C[C@@H](CC(=O)OCc1ccccc1)OC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000583652966 570300926 /nfs/dbraw/zinc/30/09/26/570300926.db2.gz NCXIFNXYFQOWIB-LBPRGKRZSA-N 0 0 382.243 5.064 10 0 GKAERN C[C@H](CC(=O)OCc1ccccc1)OC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000583652965 570301017 /nfs/dbraw/zinc/30/10/17/570301017.db2.gz NCXIFNXYFQOWIB-GFCCVEGCSA-N 0 0 382.243 5.064 10 0 GKAERN CC(C)(C)OC(=O)N1CC=C(c2ccc(C(F)(F)Br)cc2)CC1 ZINC000584881683 570318867 /nfs/dbraw/zinc/31/88/67/570318867.db2.gz MQKIGPHJWJHMBM-UHFFFAOYSA-N 0 0 388.252 5.155 10 0 GKAERN CC(C)(C)Nc1nc(NC(C)(C)C)nc(Sc2nc3ccccc3s2)n1 ZINC000003077523 570327539 /nfs/dbraw/zinc/32/75/39/570327539.db2.gz JCOFUDOHUIQOTB-UHFFFAOYSA-N 0 0 388.566 5.053 10 0 GKAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000026498340 570336879 /nfs/dbraw/zinc/33/68/79/570336879.db2.gz UVIQSJCZCSLXRZ-BRSOJCHPSA-N 0 0 391.555 5.969 10 0 in-vitro GKAERN O=C(Nc1c(-c2ccc(F)c(F)c2)nc2ccccn21)c1ccc2ccccc2c1 ZINC000034914915 570344020 /nfs/dbraw/zinc/34/40/20/570344020.db2.gz FZBZVGAFNOTNJX-UHFFFAOYSA-N 0 0 399.400 5.685 10 0 GKAERN C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118912727 570366347 /nfs/dbraw/zinc/36/63/47/570366347.db2.gz CGFWQQQWRBBZTJ-GRMKWRCKSA-N 0 0 394.599 5.835 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1F)[C@@H]2O ZINC000118919378 570367698 /nfs/dbraw/zinc/36/76/98/570367698.db2.gz GHADLRZNVTVRDC-VTFSRSTISA-N 0 0 396.546 5.504 10 0 GKAERN Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)Nc2ccc(F)cc2)c(C)c1 ZINC000004324607 570368213 /nfs/dbraw/zinc/36/82/13/570368213.db2.gz PNBUXCXDBDHXBB-UHFFFAOYSA-N 0 0 393.506 5.546 10 0 GKAERN Cc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1 ZINC000005935729 570461974 /nfs/dbraw/zinc/46/19/74/570461974.db2.gz KGYIDFCPDHXDJT-UHFFFAOYSA-N 0 0 390.508 5.123 10 0 GKAERN CCc1ccc(NC(=S)N(Cc2ccc(C)cc2)[C@H](C)c2ccccc2)cc1 ZINC000006518965 570482806 /nfs/dbraw/zinc/48/28/06/570482806.db2.gz BIGOQFACEVZLFJ-HXUWFJFHSA-N 0 0 388.580 6.518 10 0 GKAERN C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@]43C)[C@H]1CC=C2n1cnc2ccccc21 ZINC000669679133 570494284 /nfs/dbraw/zinc/49/42/84/570494284.db2.gz PAFKTGFSEFKSQG-OKRAKMTLSA-N 0 0 388.555 5.811 10 0 GKAERN O=C(Nc1ccccc1)N(Cc1cc(-c2ccc(F)cc2)on1)Cc1ccco1 ZINC000036004718 570509703 /nfs/dbraw/zinc/50/97/03/570509703.db2.gz WUQLTYIMHIKCLL-UHFFFAOYSA-N 0 0 391.402 5.308 10 0 GKAERN CCC/C=C1\OC(=O)C2=C1CC[C@@H]1[C@@H]2[C@@]23CC[C@@H]1C=C2C(=O)O/C3=C\CCC ZINC000104363165 571842925 /nfs/dbraw/zinc/84/29/25/571842925.db2.gz UBBRXVRQZJSDAK-XTQGPWMSSA-N 0 0 380.484 5.127 10 0 endogenous,in-man GKAERN CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 ZINC000012494712 574413009 /nfs/dbraw/zinc/41/30/09/574413009.db2.gz DBPZYKHQDWKORQ-UDCFWALISA-N 0 0 396.659 7.907 10 0 endogenous,in-man GKAERN C[C@@H]1CCN(C(=O)[O-])C(C(C)(C)C)(C(C)(C)C)C(C(C)(C)C)(C(C)(C)C)[NH2+]1 ZINC000100260415 231005613 /nfs/dbraw/zinc/00/56/13/231005613.db2.gz NAUMYFQISSUFQH-MRXNPFEDSA-N 0 0 382.633 6.010 10 0 GKAERN Fc1cccc(Cl)c1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ccccn1 ZINC000019224119 210234057 /nfs/dbraw/zinc/23/40/57/210234057.db2.gz GNERTJQLEMNRSO-QHCPKHFHSA-N 0 0 391.877 5.503 10 0 GKAERN Cc1nc2ccccc2c(C)c1CC(=O)N[C@H](C)c1ccccc1Br ZINC000014425731 210117173 /nfs/dbraw/zinc/11/71/73/210117173.db2.gz HCADUYMKLOKION-CQSZACIVSA-N 0 0 397.316 5.034 10 0 GKAERN CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C ZINC000299754709 222784531 /nfs/dbraw/zinc/78/45/31/222784531.db2.gz JEEPHKGUAQDHOE-BIFNGEDZSA-N 0 0 384.692 8.808 10 0 GKAERN COc1ccccc1CN(C(=S)Nc1cccnc1)[C@@H](C)c1ccccc1 ZINC000006740932 209676788 /nfs/dbraw/zinc/67/67/88/209676788.db2.gz COFCSHYDUZVFRA-KRWDZBQOSA-N 0 0 377.513 5.050 10 0 GKAERN O=C(Nc1cccc(Cl)c1)c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000005771752 209614530 /nfs/dbraw/zinc/61/45/30/209614530.db2.gz YKYKNCREWLJVHZ-UHFFFAOYSA-N 0 0 385.250 5.498 10 0 GKAERN C[C@]1(Cc2ccccc2)CCCc2c(-c3ccccc3)cc(-c3ccccc3)nc21 ZINC000005330375 209588086 /nfs/dbraw/zinc/58/80/86/209588086.db2.gz PDPRGZAAPQEQLY-GDLZYMKVSA-N 0 0 389.542 7.252 10 0 GKAERN C[C@@H]1Nc2ccccc2[C@@H]1C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000005330449 209588104 /nfs/dbraw/zinc/58/81/04/209588104.db2.gz KESPZADELBLQKN-VVMYJBMMSA-N 0 0 387.914 6.245 10 0 GKAERN O=C(CCSc1ccccc1)Nc1nc2c(ccc(Cl)c2Cl)s1 ZINC000004331484 209480980 /nfs/dbraw/zinc/48/09/80/209480980.db2.gz VTRNNQRIWAJPSV-UHFFFAOYSA-N 0 0 383.325 5.724 10 0 GKAERN Clc1ccc(Cc2nc3scc(-c4cccs4)c3c(Cl)n2)cc1 ZINC000003887736 209456205 /nfs/dbraw/zinc/45/62/05/209456205.db2.gz VFAXNCAFAATOOJ-UHFFFAOYSA-N 0 0 377.321 6.317 10 0 GKAERN CC(C)(C)c1ccc(C2=N/C(=C/c3cccc(Br)c3)C(=O)O2)cc1 ZINC000002891531 209395377 /nfs/dbraw/zinc/39/53/77/209395377.db2.gz IJWZDJHVEHRDKJ-SFQUDFHCSA-N 0 0 384.273 5.091 10 0 GKAERN CCCCCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(OC)cc1 ZINC000002614967 209371550 /nfs/dbraw/zinc/37/15/50/209371550.db2.gz YEUXNPRAXIKLAT-UHFFFAOYSA-N 0 0 395.499 5.693 10 0 GKAERN CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)c(CC=C(C)C)c3O[C@@H]21 ZINC000002570158 209370047 /nfs/dbraw/zinc/37/00/47/209370047.db2.gz LDKAMVCGTURXMH-CPJSRVTESA-N 0 0 392.495 5.725 10 0 endogenous,in-man GKAERN COC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc(C)c1-c1ccccc1 ZINC000001974684 209343396 /nfs/dbraw/zinc/34/33/96/209343396.db2.gz OPIGVDIGPZYONR-BUHFOSPRSA-N 0 0 391.492 5.470 10 0 GKAERN CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccc(C)c1 ZINC000001935382 209342799 /nfs/dbraw/zinc/34/27/99/209342799.db2.gz UQUGNUHOFHOICY-UHFFFAOYSA-N 0 0 399.899 5.806 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1cccc2ccccc21 ZINC000001924768 209342215 /nfs/dbraw/zinc/34/22/15/209342215.db2.gz KPMVQJZUFBUZQN-JLHYYAGUSA-N 0 0 396.284 5.653 10 0 GKAERN O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccc(F)cc1 ZINC000020498104 209234900 /nfs/dbraw/zinc/23/49/00/209234900.db2.gz INLKQDWTDKRFKR-UHFFFAOYSA-N 0 0 380.806 5.463 10 0 GKAERN Oc1ccc2c(c1)n(-c1cc(Cl)ccc1Cl)nc2-c1ccc(O)cc1O ZINC000013586330 209233947 /nfs/dbraw/zinc/23/39/47/209233947.db2.gz IBLLLKQXGNGZHT-UHFFFAOYSA-N 0 0 387.222 5.116 10 0 GKAERN S=C1SC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2ccccc21 ZINC000005854872 209230903 /nfs/dbraw/zinc/23/09/03/209230903.db2.gz OTJJSPSKEISBIM-UHFFFAOYSA-N 0 0 387.356 6.708 10 0 GKAERN CCc1c(=O)[nH]c(=S)n(COCc2ccc(C)cc2)c1Sc1ccccc1 ZINC000000586600 209226431 /nfs/dbraw/zinc/22/64/31/209226431.db2.gz KOMKSTDMBHWMEQ-UHFFFAOYSA-N 0 0 398.553 5.102 10 0 GKAERN O=C(/C=C/c1c(Cl)cccc1Cl)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000001940367 212260403 /nfs/dbraw/zinc/26/04/03/212260403.db2.gz QBNZZEOGQAAONV-CMDGGOBGSA-N 0 0 393.270 5.908 10 0 GKAERN O=C(/C=C/c1c(Cl)cccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl ZINC000001940410 212260334 /nfs/dbraw/zinc/26/03/34/212260334.db2.gz UZLQRODADVDRLL-FNORWQNLSA-N 0 0 394.607 6.318 10 0 GKAERN Cc1ccc2oc(-c3cccc(/N=C/C=C/c4ccc([N+](=O)[O-])cc4)c3C)nc2c1 ZINC000001951556 212260060 /nfs/dbraw/zinc/26/00/60/212260060.db2.gz GINLMIVSVDFYTM-PAQZJMIISA-N 0 0 397.434 6.436 10 0 GKAERN Cc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 ZINC000001946041 212259685 /nfs/dbraw/zinc/25/96/85/212259685.db2.gz PGDKZSQKOJBBAL-LFIBNONCSA-N 0 0 396.515 6.437 10 0 GKAERN Cc1sc(NC(=O)/C=C/c2ccccc2Cl)nc1-c1cccc(Cl)c1 ZINC000001974274 212261819 /nfs/dbraw/zinc/26/18/19/212261819.db2.gz SMDOHYRXHGOKPH-MDZDMXLPSA-N 0 0 389.307 6.077 10 0 GKAERN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1c(C)cc(C)cc1C ZINC000001924929 212260752 /nfs/dbraw/zinc/26/07/52/212260752.db2.gz UVHXXPJHFWFHKI-UHFFFAOYSA-N 0 0 393.508 5.769 10 0 GKAERN CCCCOc1ccc(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)cc1 ZINC000001940564 212260841 /nfs/dbraw/zinc/26/08/41/212260841.db2.gz DNJCDGZSJKAGGO-OQLLNIDSSA-N 0 0 383.488 5.315 10 0 GKAERN C/C(=C\c1ccc(S(C)(=O)=O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000001541060 212248579 /nfs/dbraw/zinc/24/85/79/212248579.db2.gz AUCWKKVIBKHRED-BMRADRMJSA-N 0 0 382.569 6.000 10 0 in-man GKAERN O=C(NC1(C(=O)Nc2cccc(Cl)c2)CCCCC1)c1ccc(Cl)cc1 ZINC000001436684 212244311 /nfs/dbraw/zinc/24/43/11/212244311.db2.gz IMPGIFSDWIPVOT-UHFFFAOYSA-N 0 0 391.298 5.065 10 0 GKAERN Cc1cc(C(=O)Sc2ccc(C)cc2)n(Cc2cccc(C(F)(F)F)c2)n1 ZINC000001324173 212235675 /nfs/dbraw/zinc/23/56/75/212235675.db2.gz SBHIWMLHNKIFIG-UHFFFAOYSA-N 0 0 390.430 5.500 10 0 GKAERN O=C(c1ccccc1Cl)N1CCc2ccccc2[C@@H]1c1ccccc1Cl ZINC000090494839 212152149 /nfs/dbraw/zinc/15/21/49/212152149.db2.gz ZSZQKYFNYJIIIG-OAQYLSRUSA-N 0 0 382.290 5.781 10 0 GKAERN FC(F)(F)c1cccnc1Oc1cc(Br)cc(Br)c1 ZINC000090548781 212151688 /nfs/dbraw/zinc/15/16/88/212151688.db2.gz UXHZYAKYPFQPCC-UHFFFAOYSA-N 0 0 396.988 5.418 10 0 GKAERN CCCCC(CCCC)(NC(=O)c1ccccc1)[C@H]1CCN=C1c1ccccc1 ZINC000090425990 212150912 /nfs/dbraw/zinc/15/09/12/212150912.db2.gz AIRNYBSMMXOYTO-QHCPKHFHSA-N 0 0 390.571 6.045 10 0 GKAERN Cc1nn(-c2ccc3cc(-c4ccccc4)c(=O)oc3c2)nc1-c1ccccc1 ZINC000005765016 212148549 /nfs/dbraw/zinc/14/85/49/212148549.db2.gz CLBWALOVEYKEEL-UHFFFAOYSA-N 0 0 379.419 5.016 10 0 GKAERN Cc1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccc(C)cc5)o4)cc3)o2)cc1 ZINC000005781758 212148240 /nfs/dbraw/zinc/14/82/40/212148240.db2.gz VUDFDHUOFUAARZ-UHFFFAOYSA-N 0 0 392.458 6.947 10 0 GKAERN CC(C)(CO)CC(C)(C)c1nc2sc(C(C)(C)CC(C)(C)CO)nc2s1 ZINC000005355979 212145862 /nfs/dbraw/zinc/14/58/62/212145862.db2.gz XWNZVGDZWLLXSJ-UHFFFAOYSA-N 0 0 398.638 5.125 10 0 GKAERN Cc1ccc(N2C3=CCCCC3=C(c3ccccc3)C=C2c2ccccc2)cc1 ZINC000005330751 212146010 /nfs/dbraw/zinc/14/60/10/212146010.db2.gz ZOIDMXAWKZNDRJ-UHFFFAOYSA-N 0 0 375.515 7.378 10 0 GKAERN COc1ccc([C@H]2CC(c3ccc(OC)cc3OC)=NN2c2ccccc2)cc1 ZINC000004336662 212145588 /nfs/dbraw/zinc/14/55/88/212145588.db2.gz SDCRHFBOMHVVLU-HSZRJFAPSA-N 0 0 388.467 5.068 10 0 GKAERN O=C1c2ccccc2[C@@H](c2c[nH]c3ccccc23)N1Cc1c[nH]c2ccccc12 ZINC000334163110 212107265 /nfs/dbraw/zinc/10/72/65/212107265.db2.gz LVNFUEVJLXUKMF-DEOSSOPVSA-N 0 0 377.447 5.395 10 0 GKAERN CC(C)(C)OC(=O)n1c2ccccc2c(I)c1C(C)(C)C ZINC000299890343 212040569 /nfs/dbraw/zinc/04/05/69/212040569.db2.gz XZCLAYFWHRFWCR-UHFFFAOYSA-N 0 0 399.272 5.327 10 0 GKAERN CC1=C(C)[C@@H](C)C(C(C2=C(C)C(C)=C(C)[C@H]2C)C2=C(C)C(C)=C(C)[C@H]2C)=C1C ZINC000263583819 212031507 /nfs/dbraw/zinc/03/15/07/212031507.db2.gz BGIKSKHWJSRIJQ-KJXAQDMKSA-N 0 0 376.628 8.510 10 0 GKAERN CCCC[C@@H]1COC(c2ccc(OCCCCCCCc3cc(C)no3)cc2)=N1 ZINC000027627072 203835228 /nfs/dbraw/zinc/83/52/28/203835228.db2.gz OMIOBJBQYFOBLK-OAQYLSRUSA-N 0 0 398.547 5.891 10 0 GKAERN S=c1sc2cn(-c3ccc(I)cc3)cc2s1 ZINC000090560794 203830784 /nfs/dbraw/zinc/83/07/84/203830784.db2.gz HYRPQYSAGNLGDV-UHFFFAOYSA-N 0 0 375.281 5.088 10 0 GKAERN CCOc1ccc(/C=C/C(=O)Nc2nc(-c3cc(C)ccc3C)cs2)cc1 ZINC000001974474 203923048 /nfs/dbraw/zinc/92/30/48/203923048.db2.gz HSJOCZNMOVJXJY-FMIVXFBMSA-N 0 0 378.497 5.478 10 0 GKAERN CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc2c1CC[C@@H](C)C2 ZINC000001937433 203923218 /nfs/dbraw/zinc/92/32/18/203923218.db2.gz PZXAKMPOWOCRDP-HBIYDYFMSA-N 0 0 383.513 5.010 10 0 GKAERN O=C(COc1ccc(Cl)cc1)Nc1nc2c(cc(Cl)cc2Cl)s1 ZINC000004331068 204039517 /nfs/dbraw/zinc/03/95/17/204039517.db2.gz VKGAHAABCSCGOJ-UHFFFAOYSA-N 0 0 387.675 5.274 10 0 GKAERN CN(C)c1ccc(Oc2ccc3c(c2)CC[C@@H]2[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)cc1 ZINC000004347808 204040148 /nfs/dbraw/zinc/04/01/48/204040148.db2.gz ULYOBMCBSNBRSQ-APFRJGHOSA-N 0 0 389.539 5.970 10 0 GKAERN CC(C)(C)c1ccc(Cn2c(C(=O)NCc3ccco3)cc3occc32)cc1 ZINC000004345682 204040379 /nfs/dbraw/zinc/04/03/79/204040379.db2.gz JTFIPESNGHMMTE-UHFFFAOYSA-N 0 0 376.456 5.103 10 0 GKAERN COC(=O)C(=CNc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl ZINC000004091934 204026280 /nfs/dbraw/zinc/02/62/80/204026280.db2.gz ASSZKOFPPJDILD-XYOKQWHBSA-N 0 0 391.176 5.033 10 0 GKAERN CCCCCOc1c(OC)cc(C=O)cc1Oc1c(C)cccc1C(C)(C)C ZINC000004227289 204032813 /nfs/dbraw/zinc/03/28/13/204032813.db2.gz RGVNUOONBXLWRC-UHFFFAOYSA-N 0 0 384.516 6.475 10 0 GKAERN Cc1cc2ccccc2n1CCNC(=O)CC(c1ccccc1)c1ccccc1 ZINC000004801006 204077309 /nfs/dbraw/zinc/07/73/09/204077309.db2.gz BWBJPSZBGWIODT-UHFFFAOYSA-N 0 0 382.507 5.288 10 0 GKAERN CSCCn1c(C)c(C(=O)Nc2ccc(Cl)cc2)cc1-c1ccccc1 ZINC000004390793 204043933 /nfs/dbraw/zinc/04/39/33/204043933.db2.gz KDLMWIZRNXHLMY-UHFFFAOYSA-N 0 0 384.932 5.732 10 0 GKAERN Cc1cccc(C)c1NC(=O)[C@H](NC(=O)c1ccccc1)c1ccc(Cl)cc1 ZINC000004589857 204056108 /nfs/dbraw/zinc/05/61/08/204056108.db2.gz VGNVCDODPDPWAD-OAQYLSRUSA-N 0 0 392.886 5.067 10 0 GKAERN CCN(CC)c1ccc2c(c1)Oc1ccc(C)cc1[C@]21OC(=O)c2ccccc21 ZINC000005139500 204113974 /nfs/dbraw/zinc/11/39/74/204113974.db2.gz UHBOSXNNFXBPBO-RUZDIDTESA-N 0 0 385.463 5.409 10 0 GKAERN Cc1ccc2nc(-c3ccc(NC(=O)C(Cl)(Cl)Cl)cc3)sc2c1 ZINC000005172613 204116666 /nfs/dbraw/zinc/11/66/66/204116666.db2.gz CKXDIAFUTYZXEA-UHFFFAOYSA-N 0 0 385.703 5.580 10 0 GKAERN COc1ccc([C@H](C(=O)c2ccc(Br)cc2)c2ccccc2)cc1 ZINC000005360490 204128352 /nfs/dbraw/zinc/12/83/52/204128352.db2.gz GVQRHKRRYGODGW-HXUWFJFHSA-N 0 0 381.269 5.473 10 0 GKAERN CC(C)(C)c1cc(-c2ccccc2)c2c(n1)-c1c(Cl)ccc(Cl)c1OC2 ZINC000005284212 204122870 /nfs/dbraw/zinc/12/28/70/204122870.db2.gz LHUCEQLZLZXWEG-UHFFFAOYSA-N 0 0 384.306 6.912 10 0 GKAERN CCC(=O)Nc1cccc(C2=NN(c3ccccc3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000005307388 204124497 /nfs/dbraw/zinc/12/44/97/204124497.db2.gz NSGWDPURDLHRLS-QHCPKHFHSA-N 0 0 387.458 5.530 10 0 GKAERN Cc1ccc([C@H](O)[C@@H](c2ccccc2)n2c3ccccc3c3ccccc32)cc1 ZINC000005330854 204125547 /nfs/dbraw/zinc/12/55/47/204125547.db2.gz LCTOPXYLIUVNFL-SXOMAYOGSA-N 0 0 377.487 6.426 10 0 GKAERN C[C@@H]1Nc2ccccc2[C@H]1C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1 ZINC000005330447 204125661 /nfs/dbraw/zinc/12/56/61/204125661.db2.gz KESPZADELBLQKN-ZCWWJEROSA-N 0 0 387.914 6.245 10 0 GKAERN Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000005753409 204150360 /nfs/dbraw/zinc/15/03/60/204150360.db2.gz NGFVLGOAXXJPQW-UHFFFAOYSA-N 0 0 396.284 5.442 10 0 GKAERN CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000005870742 204154748 /nfs/dbraw/zinc/15/47/48/204154748.db2.gz LQSKGAWOJKGKJF-MRXNPFEDSA-N 0 0 399.556 5.257 10 0 GKAERN CC(C)CCC[C@@H](C)NC(=O)c1ccccc1C(=O)N[C@H](C)CCCC(C)C ZINC000005380432 204129707 /nfs/dbraw/zinc/12/97/07/204129707.db2.gz OLLQWMBHXSIJMF-WOJBJXKFSA-N 0 0 388.596 5.576 10 0 GKAERN CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 ZINC000005379588 204129888 /nfs/dbraw/zinc/12/98/88/204129888.db2.gz VPVGNNMJYGRKPZ-UHFFFAOYSA-N 0 0 391.914 6.210 10 0 GKAERN Cc1cc2sc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)nc2c(C)c1 ZINC000006272732 204173399 /nfs/dbraw/zinc/17/33/99/204173399.db2.gz NWYPCDFIULDAOH-GQCTYLIASA-N 0 0 377.296 5.872 10 0 GKAERN COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)c1 ZINC000006375872 204176271 /nfs/dbraw/zinc/17/62/71/204176271.db2.gz PUMVFVSQGRAKDM-UHFFFAOYSA-N 0 0 388.876 5.041 10 0 GKAERN Cc1ccc(C(=O)N[C@H]2CCCc3c4cc(Br)ccc4[nH]c32)cc1 ZINC000006733410 204197542 /nfs/dbraw/zinc/19/75/42/204197542.db2.gz OERQBJZPNQUMSB-SFHVURJKSA-N 0 0 383.289 5.046 10 0 GKAERN CC(C)(C)c1ccc(OCCn2c3ccccc3nc2-c2ccccc2F)cc1 ZINC000008787428 204291461 /nfs/dbraw/zinc/29/14/61/204291461.db2.gz RQFSZEUGBWNLSY-UHFFFAOYSA-N 0 0 388.486 6.219 10 0 GKAERN O=C(Cn1c2ccccc2nc1-c1ccc(F)cc1)Nc1ccccc1Cl ZINC000008787314 204291818 /nfs/dbraw/zinc/29/18/18/204291818.db2.gz JWXJIXBAYPWZFP-UHFFFAOYSA-N 0 0 379.822 5.135 10 0 GKAERN Cc1ccsc1-c1nc(CN2CCC[C@H]2c2nc3ccccc3s2)c(C)o1 ZINC000011878609 204359196 /nfs/dbraw/zinc/35/91/96/204359196.db2.gz BHOMQCGBICWTGI-KRWDZBQOSA-N 0 0 395.553 5.967 10 0 GKAERN COc1ccccc1CN1CCc2c3ccccc3[nH]c2[C@@H]1c1cccc(C)n1 ZINC000012460138 204414004 /nfs/dbraw/zinc/41/40/04/204414004.db2.gz AVLZEFCYQPMSNX-VWLOTQADSA-N 0 0 383.495 5.028 10 0 GKAERN CC(C)N1C(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S[C@H]1c1cccs1 ZINC000012274215 204388045 /nfs/dbraw/zinc/38/80/45/204388045.db2.gz VMWZNQOHQAYZOS-WBVHZDCISA-N 0 0 386.369 5.649 10 0 GKAERN Cn1nnc(CSc2ccc(Br)cc2)c1-c1cccc(Cl)c1 ZINC000334162503 209177544 /nfs/dbraw/zinc/17/75/44/209177544.db2.gz ORTPGJRPCCGVAF-UHFFFAOYSA-N 0 0 394.725 5.190 10 0 GKAERN CC[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C ZINC000256452910 211994191 /nfs/dbraw/zinc/99/41/91/211994191.db2.gz XKJROQIFLGXWEY-PGJSATHMSA-N 0 0 398.719 8.888 10 0 GKAERN CC(C)c1ccc(C(=O)N2CCC(c3noc(-c4cccc(F)c4)n3)CC2)cc1 ZINC000033281910 204955106 /nfs/dbraw/zinc/95/51/06/204955106.db2.gz DMIJXAGQLAERAX-UHFFFAOYSA-N 0 0 393.462 5.019 10 0 GKAERN CC(=O)NCCCCCc1nc2ccccc2n1Cc1cccc2ccccc21 ZINC000035146620 204982732 /nfs/dbraw/zinc/98/27/32/204982732.db2.gz HXFGTFPHAZORAX-UHFFFAOYSA-N 0 0 385.511 5.087 10 0 GKAERN COc1cccc([C@@H]2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)c1 ZINC000036348357 205012710 /nfs/dbraw/zinc/01/27/10/205012710.db2.gz VAWJLPTWVJILJJ-JOCHJYFZSA-N 0 0 384.882 5.285 10 0 GKAERN CC1=C(/C=C/C2=C3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CCC2)C[C@@H](O)CC1 ZINC000038791495 205039262 /nfs/dbraw/zinc/03/92/62/205039262.db2.gz WHIQZYTVWTZJNO-GMPZOFGBSA-N 0 0 396.659 7.785 10 0 in-vitro GKAERN COc1ccc(Nc2nc3ccccc3c(NC3CCCCC3)n2)cc1Cl ZINC000041152699 205078757 /nfs/dbraw/zinc/07/87/57/205078757.db2.gz XVJLIJKNPFMAKZ-UHFFFAOYSA-N 0 0 382.895 5.780 10 0 GKAERN Cc1cc(Oc2ncnc(Nc3cccc(Cl)c3)c2N)cc(C)c1Cl ZINC000040781826 205072432 /nfs/dbraw/zinc/07/24/32/205072432.db2.gz JETGGSGHPNROIZ-UHFFFAOYSA-N 0 0 375.259 5.518 10 0 GKAERN COC(=O)c1ccc(NC(=O)c2sc3ccc4ccccc4c3c2Cl)cc1 ZINC000040838450 205073116 /nfs/dbraw/zinc/07/31/16/205073116.db2.gz YAYJJLGTRBNJEH-UHFFFAOYSA-N 0 0 395.867 5.747 10 0 GKAERN Cc1ccc(Sc2ncnc(Nc3ccc(Br)cc3)c2N)cc1 ZINC000040782249 205073138 /nfs/dbraw/zinc/07/31/38/205073138.db2.gz KLCMHNBQEXSDAE-UHFFFAOYSA-N 0 0 387.306 5.025 10 0 GKAERN O=C(NC1CCCCCCCCCCC1)/C(=C/c1ccccc1)c1ccccc1 ZINC000040864643 205074277 /nfs/dbraw/zinc/07/42/77/205074277.db2.gz QRYYDBCEXCCUOV-XTCLZLMSSA-N 0 0 389.583 7.017 10 0 GKAERN CCOc1ccc(/C=C/C(=O)NC2CCCCCCCCCCC2)cc1OC ZINC000040852524 205074671 /nfs/dbraw/zinc/07/46/71/205074671.db2.gz SYSUHTLFQJUKTP-FBMGVBCBSA-N 0 0 387.564 5.897 10 0 GKAERN Clc1ccc(Nc2nc3ccccc3c(NC3CCCCC3)n2)cc1Cl ZINC000041152711 205078110 /nfs/dbraw/zinc/07/81/10/205078110.db2.gz RFTWNYAFHBRYQT-UHFFFAOYSA-N 0 0 387.314 6.425 10 0 GKAERN CC(=O)Nc1ccc(CN2CCOc3ccc(C4=CCCCC4)cc3C2)s1 ZINC000055307373 205147856 /nfs/dbraw/zinc/14/78/56/205147856.db2.gz ZZVSEBRQKUBPDS-UHFFFAOYSA-N 0 0 382.529 5.059 10 0 GKAERN CC(C)(C)c1cn2nc(Oc3ccc(NC(=O)c4cccs4)cc3)sc2n1 ZINC000059420350 205178662 /nfs/dbraw/zinc/17/86/62/205178662.db2.gz CPZKAGYMHNADOA-UHFFFAOYSA-N 0 0 398.513 5.194 10 0 GKAERN Clc1ccc(-c2ccc3c(c2)nc(-c2ccccc2)n3-c2ccccc2)cc1 ZINC000059873092 205179885 /nfs/dbraw/zinc/17/98/85/205179885.db2.gz BRPDQGBFRFHQRU-UHFFFAOYSA-N 0 0 380.878 7.013 10 0 GKAERN Cc1cccc(-c2nnc(-c3nc4ccccc4c(N4CCCCCC4)n3)o2)c1 ZINC000064969952 205203548 /nfs/dbraw/zinc/20/35/48/205203548.db2.gz SVLYWDBKSFIEEW-UHFFFAOYSA-N 0 0 385.471 5.036 10 0 GKAERN Clc1cccc(Cl)c1COc1cccc(I)c1 ZINC000070133737 205278370 /nfs/dbraw/zinc/27/83/70/205278370.db2.gz BXUCAMOLXNMAAQ-UHFFFAOYSA-N 0 0 379.024 5.177 10 0 GKAERN Cc1ccc(CNc2nc(Nc3cccc([C@H](C)O)c3)nc3ccccc32)cc1 ZINC000072260616 205318679 /nfs/dbraw/zinc/31/86/79/205318679.db2.gz ULEOULVZUOYOOP-KRWDZBQOSA-N 0 0 384.483 5.347 10 0 GKAERN Brc1ccc(Nc2nc3ccccc3c(Nc3ccccc3)n2)cc1 ZINC000072260327 205318705 /nfs/dbraw/zinc/31/87/05/205318705.db2.gz VMGKCXSRYWQQCM-UHFFFAOYSA-N 0 0 391.272 5.880 10 0 GKAERN Fc1cccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c1 ZINC000072260503 205318761 /nfs/dbraw/zinc/31/87/61/205318761.db2.gz SFPWCJFIFBCQDJ-UHFFFAOYSA-N 0 0 378.838 5.778 10 0 GKAERN COc1ccc(Cl)cc1Nc1nc(-c2cccnc2)nc2sc(C)cc21 ZINC000072260872 205319229 /nfs/dbraw/zinc/31/92/29/205319229.db2.gz UBLBDYHUABZXJD-UHFFFAOYSA-N 0 0 382.876 5.467 10 0 GKAERN Cc1ccc(CNc2nc(Nc3ccc(Cl)cc3C)nc3ccccc32)cc1 ZINC000072260645 205319502 /nfs/dbraw/zinc/31/95/02/205319502.db2.gz MEUBVKJTVDRVIE-UHFFFAOYSA-N 0 0 388.902 6.256 10 0 GKAERN Cc1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1C ZINC000095082524 205437108 /nfs/dbraw/zinc/43/71/08/205437108.db2.gz ZODMMFYTDLCMLN-UHFFFAOYSA-N 0 0 389.112 5.142 10 0 GKAERN C[C@H](Cc1cccc(C[C@H](C)c2ccc(OC#N)cc2)c1)c1ccc(OC#N)cc1 ZINC000096347126 205561298 /nfs/dbraw/zinc/56/12/98/205561298.db2.gz ORFJKPLHYDUBFA-BGYRXZFFSA-N 0 0 396.490 6.099 10 0 GKAERN CCOc1cc(C(=O)N[C@@H](C)c2cccc(Cl)c2)cc(OCC)c1OCC ZINC000006335724 206219734 /nfs/dbraw/zinc/21/97/34/206219734.db2.gz JUAAXRCKTHLTGA-AWEZNQCLSA-N 0 0 391.895 5.027 10 0 GKAERN COc1ccc(CSc2noc(-c3ccc(Cl)c(Cl)c3)n2)cc1OC ZINC000032611981 206257007 /nfs/dbraw/zinc/25/70/07/206257007.db2.gz GGPBOKORXKDOGB-UHFFFAOYSA-N 0 0 397.283 5.353 10 0 GKAERN O=c1c2ccccc2nc(CCc2c[nH]c3ccccc23)n1-c1cccc(Cl)c1 ZINC000013821512 206296011 /nfs/dbraw/zinc/29/60/11/206296011.db2.gz QEIOFFTWROGOHN-UHFFFAOYSA-N 0 0 399.881 5.306 10 0 GKAERN COc1ccc(C(=O)Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 ZINC000013586449 206295181 /nfs/dbraw/zinc/29/51/81/206295181.db2.gz MBENQPPTPPATJL-UHFFFAOYSA-N 0 0 381.435 5.072 10 0 GKAERN Cc1cc(C2=C(/C=C/[C@H]3C[C@H](O)CC(=O)O3)C(C)(C)CC(C)(C)C2)ccc1F ZINC000000597504 206308295 /nfs/dbraw/zinc/30/82/95/206308295.db2.gz VDSBXXDKCUBMQC-VUOWKATKSA-N 0 0 386.507 5.357 10 0 in-man GKAERN CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C)c1-c1ccccc1 ZINC000001945673 206394059 /nfs/dbraw/zinc/39/40/59/206394059.db2.gz RNNIUUYEGLGBLV-UHFFFAOYSA-N 0 0 393.508 5.472 10 0 GKAERN CCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)cc1OCC ZINC000001940646 206394405 /nfs/dbraw/zinc/39/44/05/206394405.db2.gz RBOVSWYDRXHKLW-OQLLNIDSSA-N 0 0 394.515 5.126 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(C(C)C)cc1 ZINC000001918798 206394634 /nfs/dbraw/zinc/39/46/34/206394634.db2.gz NNMNTLADMIFOEX-KPKJPENVSA-N 0 0 388.305 5.623 10 0 GKAERN Cc1cc(Cl)ccc1NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000001925898 206394786 /nfs/dbraw/zinc/39/47/86/206394786.db2.gz BDRHKBBIIQIYNV-NTEUORMPSA-N 0 0 377.871 5.879 10 0 GKAERN CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)c1ccccc1 ZINC000001973790 206395659 /nfs/dbraw/zinc/39/56/59/206395659.db2.gz AAUPZBYRVJBLAP-UHFFFAOYSA-N 0 0 379.481 5.407 10 0 GKAERN C[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2 ZINC000002948153 206448423 /nfs/dbraw/zinc/44/84/23/206448423.db2.gz MZJXHYNBGBMBBI-RHSMWYFYSA-N 0 0 395.528 5.128 10 0 GKAERN CCCCC(CCCC)(c1nc2ccccc2s1)n1nnc2ccccc21 ZINC000005308310 206604852 /nfs/dbraw/zinc/60/48/52/206604852.db2.gz ULWHMTPAPCSYHZ-UHFFFAOYSA-N 0 0 378.545 6.165 10 0 GKAERN CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1 ZINC000005481405 206614529 /nfs/dbraw/zinc/61/45/29/206614529.db2.gz QJYSZDKMUPOFHP-UHFFFAOYSA-N 0 0 375.459 5.696 10 0 GKAERN CC(=O)Nc1cc(C(F)(F)F)ccc1Oc1ccc(C2CCCCC2)cc1 ZINC000005378311 206609455 /nfs/dbraw/zinc/60/94/55/206609455.db2.gz NDHZMLHCSSSPQS-UHFFFAOYSA-N 0 0 377.406 6.504 10 0 GKAERN CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1c(F)c(F)c(F)c(F)c1F ZINC000005456031 206613375 /nfs/dbraw/zinc/61/33/75/206613375.db2.gz YATDSXRLIUJOQN-POYBYMJQSA-N 0 0 389.147 5.017 10 0 GKAERN CCc1nc(-c2cccc(C)c2)c(-c2cccnc2NC(=O)c2ccccc2)s1 ZINC000098052578 211377097 /nfs/dbraw/zinc/37/70/97/211377097.db2.gz BRYAJHADJWBFQY-UHFFFAOYSA-N 0 0 399.519 5.995 10 0 in-vitro GKAERN Cc1cc(C(=CNc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1 ZINC000100765373 211391050 /nfs/dbraw/zinc/39/10/50/211391050.db2.gz VMAKIACTLSBBIY-GZTJUZNOSA-N 0 0 388.254 5.382 10 0 in-vitro GKAERN C/C(=C\c1ccccc1)C1=NO[C@@H](C[C@@H]2CC(/C(C)=C/c3ccccc3)=NO2)C1 ZINC000100382136 211385572 /nfs/dbraw/zinc/38/55/72/211385572.db2.gz JKWTWRSUPHXFOT-QMOHHJBCSA-N 0 0 386.495 5.873 10 0 GKAERN O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Cc1cc(Cl)cc(Cl)c1 ZINC000095935276 211284710 /nfs/dbraw/zinc/28/47/10/211284710.db2.gz QOXDKOMTOQJDTE-UHFFFAOYSA-N 0 0 384.111 5.415 10 0 GKAERN O=C(C[C@@H](c1ccc(F)cc1)C1CCC1)C[C@@H](c1ccc(F)cc1)C1CCC1 ZINC000095933726 211284470 /nfs/dbraw/zinc/28/44/70/211284470.db2.gz VBHVANBMRRPFCD-JWQCQUIFSA-N 0 0 382.494 6.782 10 0 GKAERN COc1cccc([C@@H](CC(=O)C[C@H](c2cccc(OC)c2)C2CC2)C2CC2)c1 ZINC000095933994 211283780 /nfs/dbraw/zinc/28/37/80/211283780.db2.gz MEHNNHZESSMLNI-DQEYMECFSA-N 0 0 378.512 5.741 10 0 GKAERN Brc1ccc(C2=CC[C@](Br)(c3ccccc3)C=C2)cc1 ZINC000095932594 211283354 /nfs/dbraw/zinc/28/33/54/211283354.db2.gz RYHHUPOBLAATEI-SFHVURJKSA-N 0 0 390.118 6.083 10 0 GKAERN O=C(Nc1cc(F)ccc1F)c1cncc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000090558040 211186946 /nfs/dbraw/zinc/18/69/46/211186946.db2.gz LDNPYYKZNNSMDO-UHFFFAOYSA-N 0 0 378.300 5.298 10 0 GKAERN CC(C)(C)OC(=O)N1CCC[C@@H](CSc2nc3ccccc3nc2Cl)C1 ZINC000085332670 211175384 /nfs/dbraw/zinc/17/53/84/211175384.db2.gz CXCYYQHBANKGEJ-CYBMUJFWSA-N 0 0 393.940 5.022 10 0 GKAERN CCc1ccc(Nc2nc3ccccc3c(NCc3ccc(OC)cc3)n2)cc1 ZINC000072260703 211083485 /nfs/dbraw/zinc/08/34/85/211083485.db2.gz DSUSILIOVLRUNJ-UHFFFAOYSA-N 0 0 384.483 5.557 10 0 GKAERN COc1ccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)cc1 ZINC000072260513 211083310 /nfs/dbraw/zinc/08/33/10/211083310.db2.gz JFFQABDUTYPCDG-UHFFFAOYSA-N 0 0 390.874 5.648 10 0 GKAERN Cc1cc2c(nc(-c3cccnc3)nc2Nc2ccc(Cl)cc2Cl)s1 ZINC000072260877 211082787 /nfs/dbraw/zinc/08/27/87/211082787.db2.gz MPZMFRBQFGEHSG-UHFFFAOYSA-N 0 0 387.295 6.112 10 0 GKAERN Fc1cc(Br)ccc1COc1cc(Cl)c(Cl)cc1Cl ZINC000070132561 211041176 /nfs/dbraw/zinc/04/11/76/211041176.db2.gz ONUQOAFSWDRXJY-UHFFFAOYSA-N 0 0 384.459 6.127 10 0 GKAERN Cc1cc(Br)cc(Cl)c1OCC(=O)c1ccc(Cl)s1 ZINC000070131594 211041213 /nfs/dbraw/zinc/04/12/13/211041213.db2.gz CODCVRLTZKWFSR-UHFFFAOYSA-N 0 0 380.090 5.388 10 0 GKAERN C/C(=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)[N+](=O)[O-] ZINC000065740144 211000783 /nfs/dbraw/zinc/00/07/83/211000783.db2.gz PEDOADQHWFZFKP-JXAWBTAJSA-N 0 0 375.424 5.482 10 0 in-vitro GKAERN Cc1c(C(=O)OC(C)C)sc2ncnc(Nc3ccc(C)c(Cl)c3)c12 ZINC000012131732 206860493 /nfs/dbraw/zinc/86/04/93/206860493.db2.gz YCDDTIGDBCIHML-UHFFFAOYSA-N 0 0 375.881 5.270 10 0 GKAERN Clc1ccccc1Cn1c2ccccc2nc1-c1cccc(Br)c1 ZINC000012953578 206957194 /nfs/dbraw/zinc/95/71/94/206957194.db2.gz XRRVHIQRJVQLKQ-UHFFFAOYSA-N 0 0 397.703 6.168 10 0 GKAERN CCCCCc1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1O ZINC000013860563 207002994 /nfs/dbraw/zinc/00/29/94/207002994.db2.gz XCYKIBDRZZPFII-MRXNPFEDSA-N 0 0 387.539 6.626 10 0 GKAERN CCCCCOc1ccc(NC(=O)/C=C/c2ccc(OCCCC)cc2)cc1 ZINC000040864852 210796000 /nfs/dbraw/zinc/79/60/00/210796000.db2.gz GHDMOYCVRXZJOY-LICLKQGHSA-N 0 0 381.516 6.086 10 0 GKAERN Cc1cc(Oc2ncnc(Nc3ccc(F)c(Cl)c3)c2N)cc(C)c1Cl ZINC000040797607 210795484 /nfs/dbraw/zinc/79/54/84/210795484.db2.gz QDOFCUHXJLFUOJ-UHFFFAOYSA-N 0 0 393.249 5.657 10 0 GKAERN Nc1c(Nc2ccccc2Cl)ncnc1Nc1cc(Cl)ccc1Cl ZINC000040778136 210795510 /nfs/dbraw/zinc/79/55/10/210795510.db2.gz ICIXTGSGJACQSZ-UHFFFAOYSA-N 0 0 380.666 5.506 10 0 GKAERN CC[C@H](C)NC(=O)c1cc2ccccc2c(-c2ccccc2Br)n1 ZINC000039134223 210760125 /nfs/dbraw/zinc/76/01/25/210760125.db2.gz OTBJOOWNWBGMOW-ZDUSSCGKSA-N 0 0 383.289 5.193 10 0 GKAERN CC(C)(C)c1ccc(CNc2ccc(CC(=O)Nc3cccc(F)c3)cc2)cc1 ZINC000037554869 210742838 /nfs/dbraw/zinc/74/28/38/210742838.db2.gz WVKROMFZUKMTKV-UHFFFAOYSA-N 0 0 390.502 5.917 10 0 GKAERN CC(C)CCC[C@@H](C)NC(=O)c1ccccc1C(=O)N[C@@H](C)CCCC(C)C ZINC000015776936 207060697 /nfs/dbraw/zinc/06/06/97/207060697.db2.gz OLLQWMBHXSIJMF-BGYRXZFFSA-N 0 0 388.596 5.576 10 0 GKAERN Cc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)Nc2ccc(F)cc2)cc1 ZINC000035981754 210701721 /nfs/dbraw/zinc/70/17/21/210701721.db2.gz PCOGNRBYBFNBKO-UHFFFAOYSA-N 0 0 399.425 5.636 10 0 GKAERN CC(C)c1nn(-c2cccc(Cl)c2)c(C(C)C)c1C(=O)NCc1cccnc1 ZINC000035981256 210701298 /nfs/dbraw/zinc/70/12/98/210701298.db2.gz FANWTRUXPZYKCC-UHFFFAOYSA-N 0 0 396.922 5.098 10 0 GKAERN O=C(NCC1CC1)c1csc(-c2ccccc2OCc2ccc(Cl)cc2)n1 ZINC000034723218 210662825 /nfs/dbraw/zinc/66/28/25/210662825.db2.gz PLQDWALGKOLOKN-UHFFFAOYSA-N 0 0 398.915 5.182 10 0 GKAERN COc1ccc(Br)c(C(=O)Nc2c(Cl)ccc(C)c2Cl)c1 ZINC000037974643 207238298 /nfs/dbraw/zinc/23/82/98/207238298.db2.gz LGWNAIJWHWIDMY-UHFFFAOYSA-N 0 0 389.076 5.325 10 0 GKAERN CCC(=O)Nc1ccc(Cl)c(N[C@@H](C)c2ccc(Br)s2)c1 ZINC000038002511 207250374 /nfs/dbraw/zinc/25/03/74/207250374.db2.gz UZUVCWGBDCMPCV-VIFPVBQESA-N 0 0 387.730 5.686 10 0 GKAERN CSc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 ZINC000029344060 207361415 /nfs/dbraw/zinc/36/14/15/207361415.db2.gz PDMAZYVUONRRQR-UHFFFAOYSA-N 0 0 386.307 5.523 10 0 GKAERN CCNC(=O)[C@H](C)CCCc1cc(C)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@@H]21 ZINC000031415299 207383103 /nfs/dbraw/zinc/38/31/03/207383103.db2.gz MCNOHXXSWWMCSG-UIFIKXQLSA-N 0 0 383.576 5.701 10 0 GKAERN Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@@H](C)c1ccc2ccccc2c1 ZINC000030398020 210553704 /nfs/dbraw/zinc/55/37/04/210553704.db2.gz JAXYMHDSSGEYFI-HNNXBMFYSA-N 0 0 394.540 5.685 10 0 GKAERN Cc1cc(C)cc(CN2C(=O)S/C(=C\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000035125826 207484167 /nfs/dbraw/zinc/48/41/67/207484167.db2.gz ZMXFPOOKTYHYOI-YVLHZVERSA-N 0 0 391.414 5.559 10 0 GKAERN CC[C@H](C)N(Cc1csc(COc2cc(C)cc(C)c2C)n1)C(=O)C(C)C ZINC000036105946 207514541 /nfs/dbraw/zinc/51/45/41/207514541.db2.gz MAJKYDFSMNLPRH-KRWDZBQOSA-N 0 0 388.577 5.430 10 0 GKAERN CC(C)(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)C)cc2)cc1 ZINC000048544836 207703560 /nfs/dbraw/zinc/70/35/60/207703560.db2.gz PDPNSIDQXUOTOF-UHFFFAOYSA-N 0 0 396.527 5.916 10 0 GKAERN CC(=O)Nc1ccc(Nc2nc3ccccc3c(NCc3ccc(C)cc3)n2)cc1 ZINC000072260619 207989374 /nfs/dbraw/zinc/98/93/74/207989374.db2.gz JFMHSBADIUNASJ-UHFFFAOYSA-N 0 0 397.482 5.252 10 0 GKAERN COc1ccc(CNc2nc(Nc3cc(C)ccc3C)nc3ccccc32)cc1 ZINC000072260722 207989940 /nfs/dbraw/zinc/98/99/40/207989940.db2.gz PPOLDFUAMCTPAF-UHFFFAOYSA-N 0 0 384.483 5.611 10 0 GKAERN CCOC(=O)c1cc2ccc(Br)cc2c(OCc2ccccc2)c1 ZINC000095937691 208240144 /nfs/dbraw/zinc/24/01/44/208240144.db2.gz XPTWLODQIXQFOF-UHFFFAOYSA-N 0 0 385.257 5.358 10 0 GKAERN Fc1cc(F)c(-c2c(Cl)nc(Cl)n2-c2ccc(Cl)cc2)c(F)c1 ZINC000098178142 208369027 /nfs/dbraw/zinc/36/90/27/208369027.db2.gz MHJGFINJYIHFGR-UHFFFAOYSA-N 0 0 377.580 5.917 10 0 GKAERN Cc1cccc(-c2nc3ccn(Cc4ccc(Br)cc4)cc-3n2)c1 ZINC000100068141 208370896 /nfs/dbraw/zinc/37/08/96/208370896.db2.gz MOZZWONAWARIKB-UHFFFAOYSA-N 0 0 378.273 5.169 10 0 GKAERN CSc1ccccc1C(=O)[C@@H]1CCCN(C(=O)c2scc3c2CCCC3)C1 ZINC000020909281 210369021 /nfs/dbraw/zinc/36/90/21/210369021.db2.gz GWPSIWGAJCURGJ-OAHLLOKOSA-N 0 0 399.581 5.084 10 0 GKAERN COc1ccc([C@@H](C)N(Cc2ccccn2)C(=S)NC2CCCCCC2)cc1 ZINC000020551148 210346442 /nfs/dbraw/zinc/34/64/42/210346442.db2.gz AYGPMOOSVYROPV-GOSISDBHSA-N 0 0 397.588 5.251 10 0 GKAERN CCCCn1c2c(-c3ccc(C)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378594 210331861 /nfs/dbraw/zinc/33/18/61/210331861.db2.gz HYZJCAZACXRHND-UHFFFAOYSA-N 0 0 380.538 5.821 10 0 GKAERN C/C(=C\c1ccccc1)CN1CCc2c3ccccc3[nH]c2[C@H]1c1ccccn1 ZINC000019799457 210297520 /nfs/dbraw/zinc/29/75/20/210297520.db2.gz MSHSIFBRWXIYIA-WFBCFIKKSA-N 0 0 379.507 5.614 10 0 GKAERN O=C(N[C@H](c1cccs1)c1ccccc1)c1ccc(Br)s1 ZINC000018211265 208804393 /nfs/dbraw/zinc/80/43/93/208804393.db2.gz SACAKROFSTXBAG-HNNXBMFYSA-N 0 0 378.316 5.092 10 0 GKAERN COc1ccc(NC(=O)NCc2cccnc2-c2ccc(C)cc2)cc1Cl ZINC000064755969 209001893 /nfs/dbraw/zinc/00/18/93/209001893.db2.gz BEOYACCPJKOYGN-UHFFFAOYSA-N 0 0 381.863 5.041 10 0 GKAERN Cc1c2nc(NC(=O)c3ccccc3Br)sc2ccc1Cl ZINC000004330885 220707138 /nfs/dbraw/zinc/70/71/38/220707138.db2.gz PIKCKYWVXTZACF-UHFFFAOYSA-N 0 0 381.682 5.273 10 0 GKAERN CCCCCCOc1ccc(/C=C/C(=O)N(CC(C)C)CC(C)C)cc1OC ZINC000005525158 220878990 /nfs/dbraw/zinc/87/89/90/220878990.db2.gz WWGYTZIYJLUTLJ-WYMLVPIESA-N 0 0 389.580 5.808 10 0 GKAERN Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000005753402 220896946 /nfs/dbraw/zinc/89/69/46/220896946.db2.gz JVNHRMGQHICXPJ-UHFFFAOYSA-N 0 0 386.278 5.986 10 0 GKAERN COc1ccc(/C=C/c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)cc1 ZINC000006307462 220929080 /nfs/dbraw/zinc/92/90/80/220929080.db2.gz JVLHAYXKBRNUNN-SFQUDFHCSA-N 0 0 382.507 6.387 10 0 GKAERN CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)Nc1ccc(O)cc1 ZINC000256797477 209045218 /nfs/dbraw/zinc/04/52/18/209045218.db2.gz IJBZOOZRAXHERC-LIJGZOPESA-N 0 0 395.587 7.476 10 0 GKAERN CC(C)CCC[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 ZINC000253609237 209042701 /nfs/dbraw/zinc/04/27/01/209042701.db2.gz IZVFFXVYBHFIHY-ZOFZDPPZSA-N 0 0 386.664 7.389 10 0 GKAERN Cc1ccc(-c2nc(CN(C)Cc3nc4cc(C)c(C)cc4[nH]3)c(C)o2)s1 ZINC000011820322 221128879 /nfs/dbraw/zinc/12/88/79/221128879.db2.gz DEALDPZIXVIRMC-UHFFFAOYSA-N 0 0 380.517 5.145 10 0 GKAERN CCCCOc1ccc(Nc2ncnc3sc(C(=O)OCC)c(C)c32)cc1 ZINC000012084585 221147763 /nfs/dbraw/zinc/14/77/63/221147763.db2.gz PXEDLPSGMOWPQF-UHFFFAOYSA-N 0 0 385.489 5.099 10 0 GKAERN CCN(CC)c1ccc(Nc2ncnc3sc(C(=O)OC(C)C)c(C)c32)cc1 ZINC000012084666 221148401 /nfs/dbraw/zinc/14/84/01/221148401.db2.gz BIEAEUPTYUZXNH-UHFFFAOYSA-N 0 0 398.532 5.155 10 0 GKAERN CCc1ccc(-c2csc3ncnc(Nc4cccc(C(=O)OC)c4)c23)cc1 ZINC000012084620 221148526 /nfs/dbraw/zinc/14/85/26/221148526.db2.gz CICOHXHUPQIFGA-UHFFFAOYSA-N 0 0 389.480 5.451 10 0 GKAERN COc1ccc(C)cc1Nc1ncnc2scc(-c3ccc(C)c(C)c3)c21 ZINC000012084725 221148818 /nfs/dbraw/zinc/14/88/18/221148818.db2.gz IBTDQWAPBKFQFZ-UHFFFAOYSA-N 0 0 375.497 6.036 10 0 GKAERN Cc1ccsc1-c1nc(CN2CCC[C@@H](OCc3ccccc3)C2)c(C)o1 ZINC000012314572 221179177 /nfs/dbraw/zinc/17/91/77/221179177.db2.gz FVRQBPGJIVODHA-LJQANCHMSA-N 0 0 382.529 5.201 10 0 GKAERN Cc1c[nH]c(CN2CCc3c4ccccc4[nH]c3[C@H]2c2cccc(Cl)c2)n1 ZINC000012307073 221179514 /nfs/dbraw/zinc/17/95/14/221179514.db2.gz FMLOCSJXGIMEKP-JOCHJYFZSA-N 0 0 376.891 5.001 10 0 GKAERN CC(C)N1C(=O)[C@H](Cc2cc(Cl)ccc2Cl)S[C@H]1c1cccs1 ZINC000012274213 221174229 /nfs/dbraw/zinc/17/42/29/221174229.db2.gz VMWZNQOHQAYZOS-RDJZCZTQSA-N 0 0 386.369 5.649 10 0 GKAERN O=C(CCc1ccncc1)N1CCc2c3ccccc3[nH]c2[C@@H]1C1CCCCC1 ZINC000012430130 221191878 /nfs/dbraw/zinc/19/18/78/221191878.db2.gz PLUADNLMHBKTGL-VWLOTQADSA-N 0 0 387.527 5.202 10 0 GKAERN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1N(Cc1ccccc1)C(=O)c1cccc2ccccc21 ZINC000013464175 221268977 /nfs/dbraw/zinc/26/89/77/221268977.db2.gz HDMWSXJZXAEOQY-DDZLNHKNSA-N 0 0 399.578 6.943 10 0 GKAERN CS(=O)(=O)c1ccc(-c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)cc1 ZINC000013477381 221269173 /nfs/dbraw/zinc/26/91/73/221269173.db2.gz GHGONOUWVRYFEX-UHFFFAOYSA-N 0 0 381.884 5.559 10 0 GKAERN O=C(/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 ZINC000014657833 221314515 /nfs/dbraw/zinc/31/45/15/221314515.db2.gz AVGVCMDFODSDCK-ODWZBEOQSA-N 0 0 395.543 5.894 10 0 GKAERN CCc1c(C)sc2c1CCN(Cc1c(F)cccc1Cl)[C@H]2c1ccccc1 ZINC000015864898 221350059 /nfs/dbraw/zinc/35/00/59/221350059.db2.gz KGTREPVOVZUKSR-QFIPXVFZSA-N 0 0 399.962 6.559 10 0 GKAERN Cc1ccc(CNc2nc(N3CCc4ccccc4C3)nc3ccccc32)cc1 ZINC000072260663 136167804 /nfs/dbraw/zinc/16/78/04/136167804.db2.gz JIUACXITMWVMAC-UHFFFAOYSA-N 0 0 380.495 5.113 10 0 GKAERN CC(=O)c1ccc(Nc2ncnc(Nc3ccc(Cl)cc3Cl)c2N)cc1 ZINC000040782761 221931120 /nfs/dbraw/zinc/93/11/20/221931120.db2.gz DVMBFDWWTFZPPV-UHFFFAOYSA-N 0 0 388.258 5.055 10 0 GKAERN CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1ccccc1Oc1ccccc1 ZINC000071973495 222201626 /nfs/dbraw/zinc/20/16/26/222201626.db2.gz BYVUDISEWHBKST-VQIMIIECSA-N 0 0 391.294 6.113 10 0 GKAERN Brc1ccc([C@]2(CC3CCCC3)c3ccccc3-c3nccn32)cc1 ZINC000072112286 222206833 /nfs/dbraw/zinc/20/68/33/222206833.db2.gz OOWKLQUZUCQUED-JOCHJYFZSA-N 0 0 393.328 5.998 10 0 GKAERN Cc1cc(C)cc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c1 ZINC000072260535 222218032 /nfs/dbraw/zinc/21/80/32/222218032.db2.gz CCSHURAIBKUESG-UHFFFAOYSA-N 0 0 388.902 6.256 10 0 GKAERN COc1ccccc1Nc1nc2ccccc2c(NCc2ccccc2Cl)n1 ZINC000072260511 222218152 /nfs/dbraw/zinc/21/81/52/222218152.db2.gz CEWKWEXSZZLFEY-UHFFFAOYSA-N 0 0 390.874 5.648 10 0 GKAERN Fc1ccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)cc1 ZINC000072260502 222219027 /nfs/dbraw/zinc/21/90/27/222219027.db2.gz IFTKMQBHFYAZLY-UHFFFAOYSA-N 0 0 378.838 5.778 10 0 GKAERN Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cccnc12 ZINC000089219960 222326700 /nfs/dbraw/zinc/32/67/00/222326700.db2.gz QHQLWLFLPDYQHI-UHFFFAOYSA-N 0 0 375.475 5.580 10 0 GKAERN FC(F)(F)[C@@H](Cc1ccccc1)S[C@@H](Cc1ccccc1)C(F)(F)F ZINC000095080782 222328961 /nfs/dbraw/zinc/32/89/61/222328961.db2.gz NXHTVNWNTAWWGR-IYBDPMFKSA-N 0 0 378.381 6.067 10 0 GKAERN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(O)cccc12 ZINC000084633449 222318644 /nfs/dbraw/zinc/31/86/44/222318644.db2.gz VEFWZCRRVABLLY-UHFFFAOYSA-N 0 0 380.753 5.862 10 0 GKAERN COc1cccc([C@H](CC(=O)C[C@@H](c2cccc(OC)c2)C2CC2)C2CC2)c1 ZINC000095933993 222360854 /nfs/dbraw/zinc/36/08/54/222360854.db2.gz MEHNNHZESSMLNI-JWQCQUIFSA-N 0 0 378.512 5.741 10 0 GKAERN O=C(c1ccc(C(F)(F)F)cc1C1CC1)c1ccc(C(F)(F)F)cc1C1CC1 ZINC000095934050 222360933 /nfs/dbraw/zinc/36/09/33/222360933.db2.gz IIMYSZZHNNJLJO-UHFFFAOYSA-N 0 0 398.346 6.710 10 0 GKAERN COc1ccccc1[C@@H](CC(=O)C[C@H](c1ccccc1OC)C1CC1)C1CC1 ZINC000095933975 222360993 /nfs/dbraw/zinc/36/09/93/222360993.db2.gz UGEYBKATTYOYQV-GOTSBHOMSA-N 0 0 378.512 5.741 10 0 GKAERN O=C(c1ccc(F)cc1C1CCCCC1)c1ccc(F)cc1C1CCCCC1 ZINC000095933865 222361159 /nfs/dbraw/zinc/36/11/59/222361159.db2.gz FUDSVKLWZQNXBF-UHFFFAOYSA-N 0 0 382.494 7.291 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 ZINC000095938344 222361394 /nfs/dbraw/zinc/36/13/94/222361394.db2.gz PAFKTGFSEFKSQG-MWKLLSHYSA-N 0 0 388.555 5.811 10 0 GKAERN Cc1ccc(C(=O)Nc2ncc(-c3cc(C(F)(F)F)ccc3F)s2)cc1 ZINC000097758675 222449538 /nfs/dbraw/zinc/44/95/38/222449538.db2.gz PJSSDPOIINIBFT-UHFFFAOYSA-N 0 0 380.366 5.529 10 0 GKAERN CCOC(=O)c1cccc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)c1 ZINC000000843038 521533698 /nfs/dbraw/zinc/53/36/98/521533698.db2.gz NTWIRJOWUCOVNJ-DEDYPNTBSA-N 0 0 376.433 5.453 10 0 GKAERN COc1cc2ncc3c(-c4ccccc4)nn(Cc4ccccc4)c3c2c(OC)c1 ZINC000085346382 523069854 /nfs/dbraw/zinc/06/98/54/523069854.db2.gz RKECBJADZPABIZ-UHFFFAOYSA-N 0 0 395.462 5.317 10 0 GKAERN Cc1cc(CCCCCCCOc2ccc(C3=N[C@H](C)CO3)cc2Cl)on1 ZINC000001530454 560181343 /nfs/dbraw/zinc/18/13/43/560181343.db2.gz WOJFAPUTPSWFLJ-MRXNPFEDSA-N 0 0 390.911 5.374 10 0 in-vitro GKAERN Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)Nc2ccccc2Cl)c1 ZINC000001035938 570236814 /nfs/dbraw/zinc/23/68/14/570236814.db2.gz INKZAOIBHYKKGC-UHFFFAOYSA-N 0 0 381.907 5.443 10 0 GKAERN Cc1c(Br)cccc1NC(=O)/C=C/c1cc(-c2ccccc2)cs1 ZINC000048534551 570251295 /nfs/dbraw/zinc/25/12/95/570251295.db2.gz OJTGRLBPZWRJFM-ZHACJKMWSA-N 0 0 398.325 6.138 10 0 GKAERN Cc1cccc(Cl)c1NC(=S)N(Cc1ccccc1F)C[C@H]1CCCO1 ZINC000020418214 570254704 /nfs/dbraw/zinc/25/47/04/570254704.db2.gz NIYFUGQFFPNNJZ-MRXNPFEDSA-N 0 0 392.927 5.166 10 0 GKAERN COc1cc(/C=C/C(=O)Nc2cc(C)ccc2C)ccc1OCc1ccccc1 ZINC000001972640 570271377 /nfs/dbraw/zinc/27/13/77/570271377.db2.gz GFHZWSQCDHDJEN-WYMLVPIESA-N 0 0 387.479 5.543 10 0 GKAERN Cc1cc(-c2ccc(CNCc3ccccc3Cl)o2)ccc1Br ZINC000020875756 570283451 /nfs/dbraw/zinc/28/34/51/570283451.db2.gz SAGOIIBBCGWHQC-UHFFFAOYSA-N 0 0 390.708 5.961 10 0 GKAERN C=C1/C(=C/c2ccc3ccccc3c2)CCCC/C1=C\c1ccc2ccccc2c1 ZINC000106622099 570307093 /nfs/dbraw/zinc/30/70/93/570307093.db2.gz ATJNBGAPZZHYHZ-UKOHILRMSA-N 0 0 386.538 8.590 10 0 GKAERN O=C(c1ccccc1)N1CCS[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000035816139 570342531 /nfs/dbraw/zinc/34/25/31/570342531.db2.gz LWJYKULZDUJJAQ-QHCPKHFHSA-N 0 0 375.493 5.153 10 0 GKAERN O=C(CCC1CCCC1)N1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1 ZINC000022352907 570342599 /nfs/dbraw/zinc/34/25/99/570342599.db2.gz KCFUSVGFMNFOOZ-UHFFFAOYSA-N 0 0 393.453 5.189 10 0 GKAERN C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118912729 570366358 /nfs/dbraw/zinc/36/63/58/570366358.db2.gz CGFWQQQWRBBZTJ-MGGNZMMVSA-N 0 0 394.599 5.835 10 0 GKAERN CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000004321606 570367956 /nfs/dbraw/zinc/36/79/56/570367956.db2.gz HYPWZYISERGSIB-BIZFCNDTSA-N 0 0 396.767 5.140 10 0 GKAERN Cc1cc(C(=O)Sc2cccc(C(F)(F)F)c2)n(Cc2ccc(C)cc2)n1 ZINC000004394921 570373688 /nfs/dbraw/zinc/37/36/88/570373688.db2.gz KOECZODXYZOLRZ-UHFFFAOYSA-N 0 0 390.430 5.500 10 0 GKAERN Fc1ccc(C2=NN(c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000005512326 570443631 /nfs/dbraw/zinc/44/36/31/570443631.db2.gz OKNRLIKSWMAHTC-OAQYLSRUSA-N 0 0 385.269 6.488 10 0 GKAERN Clc1cccc(C(Nc2nccs2)(c2ccccc2)c2ccccc2)c1 ZINC000005515742 570443981 /nfs/dbraw/zinc/44/39/81/570443981.db2.gz JNULTZZITXRBLF-UHFFFAOYSA-N 0 0 376.912 6.201 10 0 GKAERN CC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(Cc3ccccc3)cc12 ZINC000005726439 570453639 /nfs/dbraw/zinc/45/36/39/570453639.db2.gz GOZMVYQZCAENMN-UHFFFAOYSA-N 0 0 387.866 5.617 10 0 GKAERN CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1 ZINC000028257553 570453807 /nfs/dbraw/zinc/45/38/07/570453807.db2.gz NULUAKSYPPSJCO-FBMGVBCBSA-N 0 0 376.540 6.773 10 0 GKAERN O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1ccccc1Cl ZINC000005868516 570459753 /nfs/dbraw/zinc/45/97/53/570459753.db2.gz JTARTLSYLROGOZ-JXMROGBWSA-N 0 0 392.669 6.559 10 0 GKAERN COc1cccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2ccc(Cl)cc2)c1 ZINC000006182475 570471010 /nfs/dbraw/zinc/47/10/10/570471010.db2.gz DHYGAHXCYAXXDT-UHFFFAOYSA-N 0 0 395.289 6.522 10 0 GKAERN CC[C@@H](C)N(Cc1csc(COc2cc(C)cc(C)c2C)n1)C(=O)C(C)C ZINC000036105944 570542105 /nfs/dbraw/zinc/54/21/05/570542105.db2.gz MAJKYDFSMNLPRH-QGZVFWFLSA-N 0 0 388.577 5.430 10 0 GKAERN Cc1cc(C)cc(N2C(=O)CS[C@H]2c2ccc(NC(=O)C(C)(C)C)cc2)c1 ZINC000006734691 570558902 /nfs/dbraw/zinc/55/89/02/570558902.db2.gz HOCIBKZZCPIFCG-FQEVSTJZSA-N 0 0 382.529 5.067 10 0 GKAERN CCc1cc(Oc2ccc(C)cc2C)nc(SCc2cccc(OC)c2)n1 ZINC000036350211 570633954 /nfs/dbraw/zinc/63/39/54/570633954.db2.gz XFUZMTUDDBCLFS-UHFFFAOYSA-N 0 0 380.513 5.749 10 0 GKAERN Cc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)CC(C)(C)C)c2)c(C)c1 ZINC000006835778 570637868 /nfs/dbraw/zinc/63/78/68/570637868.db2.gz VAWCIZKSNCBCSC-JOCHJYFZSA-N 0 0 396.556 5.457 10 0 GKAERN COc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1Cl ZINC000048544672 570659719 /nfs/dbraw/zinc/65/97/19/570659719.db2.gz FTJYCNUXRFMBJF-UHFFFAOYSA-N 0 0 396.657 6.168 10 0 GKAERN CCCCCc1nc2c(Cl)cc(Cl)cn2c1Nc1c(C)cccc1C ZINC000004378439 570722942 /nfs/dbraw/zinc/72/29/42/570722942.db2.gz IATNTJKVDAXDLX-UHFFFAOYSA-N 0 0 376.331 6.734 10 0 GKAERN CCOc1cccc(CNCc2ccccc2Cl)c1OCc1ccccc1F ZINC000013729905 570782722 /nfs/dbraw/zinc/78/27/22/570782722.db2.gz OKDOALBKIUFZPZ-UHFFFAOYSA-N 0 0 399.893 5.747 10 0 GKAERN CC(C)(C)[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cc2ccccc2[nH]c1=O ZINC000012474483 570821106 /nfs/dbraw/zinc/82/11/06/570821106.db2.gz GEFLFDPSNQLRGR-QHCPKHFHSA-N 0 0 385.511 5.155 10 0 GKAERN Cc1ccccc1-c1cnc(Oc2ccc(C(=O)N3CCC(C)CC3)cc2)nc1 ZINC000033139235 570825342 /nfs/dbraw/zinc/82/53/42/570825342.db2.gz AGMGJTUBDQCJAF-UHFFFAOYSA-N 0 0 387.483 5.116 10 0 GKAERN CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(Br)cc21 ZINC000087493623 570986511 /nfs/dbraw/zinc/98/65/11/570986511.db2.gz ZFOHHDQMQLEKNC-UHFFFAOYSA-N 0 0 381.220 5.525 10 0 GKAERN CCCCn1c2c(-c3ccc(F)cc3)sc(=S)n2c2ccccc2c1=O ZINC000004911163 571010380 /nfs/dbraw/zinc/01/03/80/571010380.db2.gz QJGLKNHOGFFOLN-UHFFFAOYSA-N 0 0 384.501 5.651 10 0 GKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3 ZINC000005758782 574412546 /nfs/dbraw/zinc/41/25/46/574412546.db2.gz VUKORTMHZDZZFR-BXAZICILSA-N 0 0 384.648 7.453 10 0 endogenous,in-man GKAERN Clc1ccc([C@H](Cn2ccnc2)OCCOc2ccccc2)c(Cl)c1 ZINC000033866301 230921305 /nfs/dbraw/zinc/92/13/05/230921305.db2.gz ANPJRQHTWBAIPE-IBGZPJMESA-N 0 0 377.271 5.027 10 0 GKAERN COc1ccccc1CN(C(=S)Nc1cccnc1)[C@H](C)c1ccccc1 ZINC000017077257 210201706 /nfs/dbraw/zinc/20/17/06/210201706.db2.gz COFCSHYDUZVFRA-QGZVFWFLSA-N 0 0 377.513 5.050 10 0 GKAERN O=C(CCCc1cccs1)N1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000014990511 210141546 /nfs/dbraw/zinc/14/15/46/210141546.db2.gz SWCWSLWYQSHJDX-JOCHJYFZSA-N 0 0 377.509 5.233 10 0 GKAERN CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)CC3(CC3)C2)cc1 ZINC000013745542 210088818 /nfs/dbraw/zinc/08/88/18/210088818.db2.gz OBDYUVYOLLAPQL-UHFFFAOYSA-N 0 0 376.880 5.367 10 0 GKAERN CCOc1cc(-c2cc3c(cc2C(C)C)nc(C)[nH]c3=O)c(Cl)cc1Cl ZINC000013679440 210077679 /nfs/dbraw/zinc/07/76/79/210077679.db2.gz RDXYILULMATWRW-UHFFFAOYSA-N 0 0 391.298 5.727 10 0 GKAERN CCc1ccc(CN(Cc2cnn(C3CCCCC3)c2)Cc2cccnc2)cc1 ZINC000013569133 210069488 /nfs/dbraw/zinc/06/94/88/210069488.db2.gz CSXCTTGUDLMVPZ-UHFFFAOYSA-N 0 0 388.559 5.548 10 0 GKAERN COc1ccc(CN(Cc2ccncc2)Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000013570234 210069535 /nfs/dbraw/zinc/06/95/35/210069535.db2.gz ZXOCSCSWARQZKJ-UHFFFAOYSA-N 0 0 387.310 5.599 10 0 GKAERN COc1c(O)c(C)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OC ZINC000013514011 210065111 /nfs/dbraw/zinc/06/51/11/210065111.db2.gz CJEFSXQNNAAJQZ-NXGXIAAHSA-N 0 0 388.548 6.385 10 0 in-vitro GKAERN CCCCOC(=O)c1cc([C@@H]2C[C@H]3CCCC[C@H]3C2)c2cc(F)cc(F)c2n1 ZINC000261508542 222781724 /nfs/dbraw/zinc/78/17/24/222781724.db2.gz ULVMZIWQQKNVAW-MUJYYYPQSA-N 0 0 387.470 6.154 10 0 GKAERN O=C(Nc1cccc(Cc2nc3ccccc3o2)c1)c1ccc(Cl)c(Cl)c1 ZINC000006775827 209683494 /nfs/dbraw/zinc/68/34/94/209683494.db2.gz PUXYCWURAVXLEK-UHFFFAOYSA-N 0 0 397.261 5.978 10 0 GKAERN CCCCCNC(=O)C[C@H](c1cn(C)c2ccccc12)c1ccc(OC)cc1 ZINC000006712026 209672318 /nfs/dbraw/zinc/67/23/18/209672318.db2.gz YTOOEUWRACOOPS-NRFANRHFSA-N 0 0 378.516 5.015 10 0 GKAERN CCOc1ccc(-c2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2C)cc1 ZINC000006617395 209661740 /nfs/dbraw/zinc/66/17/40/209661740.db2.gz CYFIAZKMSXNGFM-UHFFFAOYSA-N 0 0 394.540 6.067 10 0 GKAERN CCCn1c(-c2ccc(Cl)s2)cs/c1=N\c1ccc(OCC)cc1 ZINC000005714856 209610890 /nfs/dbraw/zinc/61/08/90/209610890.db2.gz ZGEBAPVXTMVQEQ-ZZEZOPTASA-N 0 0 378.950 5.973 10 0 GKAERN CC(=O)c1c(OC(=O)C=Cc2ccc(C(C)C)cc2)ccc2c(C)cc(=O)oc21 ZINC000005724672 209611792 /nfs/dbraw/zinc/61/17/92/209611792.db2.gz JOWFYYPPTQTUMQ-KPKJPENVSA-N 0 0 390.435 5.046 10 0 GKAERN COc1ccc(C2=NN(c3ccccc3F)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000004746619 209521378 /nfs/dbraw/zinc/52/13/78/209521378.db2.gz IRBGIVALVCNONC-QHCPKHFHSA-N 0 0 376.431 5.199 10 0 GKAERN O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000004316952 209479178 /nfs/dbraw/zinc/47/91/78/209479178.db2.gz BZBSBHBEWUDQES-UHFFFAOYSA-N 0 0 398.595 5.683 10 0 GKAERN CCOC(=O)c1ccccc1NC(=O)CCCOc1ccc(C(C)C)c(C)c1 ZINC000002609576 209371198 /nfs/dbraw/zinc/37/11/98/209371198.db2.gz NVDQMRZHCMSOPN-UHFFFAOYSA-N 0 0 383.488 5.093 10 0 GKAERN O=C(CCC1CCCC1)N1CC(=O)Nc2ccc(Cl)cc2[C@@H]1c1ccccc1 ZINC000002456589 209365466 /nfs/dbraw/zinc/36/54/66/209365466.db2.gz BTPZXPJCZLLLLS-QHCPKHFHSA-N 0 0 396.918 5.181 10 0 GKAERN CCCCC(=O)Nc1sc(C)c(-c2ccc(Cl)cc2)c1C(=O)OCC ZINC000001973743 209344125 /nfs/dbraw/zinc/34/41/25/209344125.db2.gz MOFZHGZHDDBAIS-UHFFFAOYSA-N 0 0 379.909 5.682 10 0 GKAERN CCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC ZINC000001986090 209343920 /nfs/dbraw/zinc/34/39/20/209343920.db2.gz CDRCEIYYJXZBQQ-FNORWQNLSA-N 0 0 380.271 5.443 10 0 GKAERN CO[P@](=O)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1 ZINC000002014279 209343348 /nfs/dbraw/zinc/34/33/48/209343348.db2.gz MAKUYRKZFGSMMG-FQEVSTJZSA-N 0 0 396.004 5.300 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1 ZINC000001924655 209342767 /nfs/dbraw/zinc/34/27/67/209342767.db2.gz JGTZCVULCYQYOR-XCVCLJGOSA-N 0 0 380.669 5.153 10 0 GKAERN O=C(N[C@@H](C(=O)Nc1cccc(Cl)c1)c1ccccc1)c1ccccc1Cl ZINC000001059833 209294942 /nfs/dbraw/zinc/29/49/42/209294942.db2.gz QXVOHPVCWLPMNK-LJQANCHMSA-N 0 0 399.277 5.103 10 0 GKAERN O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000001024573 209290094 /nfs/dbraw/zinc/29/00/94/209290094.db2.gz DORHQWBAPHXLJL-UHFFFAOYSA-N 0 0 384.357 5.210 10 0 GKAERN O=C(Nc1ccccc1)N1CCS[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000691722 209260571 /nfs/dbraw/zinc/26/05/71/209260571.db2.gz ZKSIKXFBVQYJTQ-QFIPXVFZSA-N 0 0 390.508 5.545 10 0 GKAERN Fc1cccc(Cl)c1Cn1c(/C=C\c2ccccc2Cl)nc2ccccc21 ZINC000033474573 209243008 /nfs/dbraw/zinc/24/30/08/209243008.db2.gz CANABVIQUINUCW-SEYXRHQNSA-N 0 0 397.280 6.701 10 0 GKAERN CCOc1ccc2sc(-n3c(=O)c4ccccc4nc3-c3ccccc3)nc2c1 ZINC000090472926 209238634 /nfs/dbraw/zinc/23/86/34/209238634.db2.gz GCNOQTUUTPUANX-UHFFFAOYSA-N 0 0 399.475 5.061 10 0 GKAERN COc1ccc([C@@H]2CC(c3ccc(OC)cc3OC)=NN2c2ccccc2)cc1 ZINC000004336661 209232338 /nfs/dbraw/zinc/23/23/38/209232338.db2.gz SDCRHFBOMHVVLU-QHCPKHFHSA-N 0 0 388.467 5.068 10 0 GKAERN COC(=O)c1c(CC(C)C)c(-c2nccs2)c(C(F)(F)F)nc1C(F)F ZINC000005760110 209232391 /nfs/dbraw/zinc/23/23/91/209232391.db2.gz LPHCZBDLSKCZCC-UHFFFAOYSA-N 0 0 394.365 5.147 10 0 GKAERN CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1 ZINC000004866195 209230514 /nfs/dbraw/zinc/23/05/14/209230514.db2.gz HVCNNTAUBZIYCG-LLVKDONJSA-N 0 0 377.849 5.072 10 0 GKAERN CC(C)CC[C@@H](O)c1cnc(OCc2ccccc2)nc1OCc1ccccc1 ZINC000005453828 209231487 /nfs/dbraw/zinc/23/14/87/209231487.db2.gz PWLRDLOSFREVQU-JOCHJYFZSA-N 0 0 392.499 5.104 10 0 GKAERN Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)nc1-c1cccc(Cl)c1 ZINC000001974138 212262440 /nfs/dbraw/zinc/26/24/40/212262440.db2.gz VXZGZZRHBVWNSE-FMIVXFBMSA-N 0 0 396.943 6.547 10 0 GKAERN COc1cc(/C=C/C(=O)Nc2cc(Cl)cc(Cl)c2)ccc1OC(C)C ZINC000001945440 212260524 /nfs/dbraw/zinc/26/05/24/212260524.db2.gz JCUAYWOIVBLEHV-FNORWQNLSA-N 0 0 380.271 5.441 10 0 GKAERN COC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000001945689 212260159 /nfs/dbraw/zinc/26/01/59/212260159.db2.gz FZFFYEGMTCCBRC-INIZCTEOSA-N 0 0 399.556 5.257 10 0 GKAERN Cc1ccc(-c2csc(NC(=O)/C=C/c3c(Cl)cccc3Cl)n2)cc1 ZINC000001939861 212259948 /nfs/dbraw/zinc/25/99/48/212259948.db2.gz VNZSYNDBZIHKDJ-MDZDMXLPSA-N 0 0 389.307 6.077 10 0 GKAERN CC(C)(C)c1cc(C(=O)Nc2ccccc2Cl)n(Cc2ccc(F)cc2)n1 ZINC000001035939 212208235 /nfs/dbraw/zinc/20/82/35/212208235.db2.gz GJMMWZFYQBEDIG-UHFFFAOYSA-N 0 0 385.870 5.274 10 0 GKAERN Clc1ccc(/C=C\c2nc3ccccc3n2Cc2ccccc2)c(Cl)c1 ZINC000033704899 212160151 /nfs/dbraw/zinc/16/01/51/212160151.db2.gz ZTCVKEZSFBVMEE-QBFSEMIESA-N 0 0 379.290 6.562 10 0 GKAERN O=C(c1ccccc1Cl)N1CCc2ccccc2[C@H]1c1ccccc1Cl ZINC000090494837 212151928 /nfs/dbraw/zinc/15/19/28/212151928.db2.gz ZSZQKYFNYJIIIG-NRFANRHFSA-N 0 0 382.290 5.781 10 0 GKAERN CCc1ccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)cc1 ZINC000020498508 212152027 /nfs/dbraw/zinc/15/20/27/212152027.db2.gz LMJRFWAEIHUCCJ-UHFFFAOYSA-N 0 0 390.870 5.887 10 0 GKAERN CCCC[C@]1(C)Cc2c(Cl)cccc2N(c2cnc3ccccc3c2)C1=O ZINC000090428372 212151711 /nfs/dbraw/zinc/15/17/11/212151711.db2.gz VTHYVYASWXMFIM-HSZRJFAPSA-N 0 0 378.903 6.306 10 0 GKAERN Oc1cc(O)c(-c2ccnn2-c2ccccc2Cl)cc1Sc1ccccc1 ZINC000090711712 212150865 /nfs/dbraw/zinc/15/08/65/212150865.db2.gz ACUUQZVDBLZXME-UHFFFAOYSA-N 0 0 394.883 5.755 10 0 GKAERN CCCCCC(=O)[C@H](CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC ZINC000015149856 212104996 /nfs/dbraw/zinc/10/49/96/212104996.db2.gz SNSPVFCYLPZTRZ-SFHVURJKSA-N 0 0 392.580 6.454 10 0 in-vitro GKAERN CC[C@H]1CC[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 ZINC000299754835 212030661 /nfs/dbraw/zinc/03/06/61/212030661.db2.gz XKJROQIFLGXWEY-RWRWHMSNSA-N 0 0 398.719 8.888 10 0 GKAERN O=C(Nc1ccccc1)C(Cl)(Cl)SNc1ccc(Cl)cc1Cl ZINC000002161135 203928768 /nfs/dbraw/zinc/92/87/68/203928768.db2.gz CDBYDYZEWMJSKX-UHFFFAOYSA-N 0 0 396.126 5.824 10 0 GKAERN Cc1cc(OCC(=O)Nc2ccc(Cl)cc2Cl)ccc1Br ZINC000003093837 203984833 /nfs/dbraw/zinc/98/48/33/203984833.db2.gz WKTSCUCQQPUKKX-UHFFFAOYSA-N 0 0 389.076 5.082 10 0 GKAERN c1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C[C@H](c1ccccc1)N2 ZINC000002471958 203947259 /nfs/dbraw/zinc/94/72/59/203947259.db2.gz QFFPIDFQUQPHQF-PKTZIBPZSA-N 0 0 382.467 5.003 10 0 GKAERN Nc1cc(C(F)(F)F)ccc1N1CCC(c2nc3ccccc3s2)CC1 ZINC000003885567 204021463 /nfs/dbraw/zinc/02/14/63/204021463.db2.gz HBCDGEZFXNETDQ-UHFFFAOYSA-N 0 0 377.435 5.281 10 0 GKAERN COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccco2)cc1 ZINC000004602773 204057198 /nfs/dbraw/zinc/05/71/98/204057198.db2.gz BGJRPQXIFDRBPP-UHFFFAOYSA-N 0 0 377.318 5.352 10 0 GKAERN CN1c2ccccc2[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@@H]1Cc1ccccc1 ZINC000005329060 204126166 /nfs/dbraw/zinc/12/61/66/204126166.db2.gz TUSVYVWSNBWCMA-AWCRTANDSA-N 0 0 389.542 6.663 10 0 GKAERN Cc1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c(C)c1 ZINC000005698173 204147743 /nfs/dbraw/zinc/14/77/43/204147743.db2.gz RJYVDLGKHGJSOE-UHFFFAOYSA-N 0 0 390.321 5.381 10 0 GKAERN O=C(NC1CCOCC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000005776578 204152081 /nfs/dbraw/zinc/15/20/81/204152081.db2.gz UMQUKMHHHMTNRH-UHFFFAOYSA-N 0 0 394.418 5.197 10 0 GKAERN COc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)c(Cl)c3)sc2c1 ZINC000005880394 204155393 /nfs/dbraw/zinc/15/53/93/204155393.db2.gz JSDDDYROLWQOHU-UHFFFAOYSA-N 0 0 386.687 6.122 10 0 GKAERN Cc1c(COC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)cccc1-c1ccccc1 ZINC000006069061 204163279 /nfs/dbraw/zinc/16/32/79/204163279.db2.gz KPLGCNABWCOVRD-AZUAARDMSA-N 0 0 389.322 6.296 10 0 GKAERN C[C@H](c1cc(-c2ccccc2)cn1Cc1ccccc1)n1nnc2ccccc21 ZINC000005373338 204129067 /nfs/dbraw/zinc/12/90/67/204129067.db2.gz SPFLZTIKRJQXIQ-LJQANCHMSA-N 0 0 378.479 5.557 10 0 GKAERN CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000005379590 204129476 /nfs/dbraw/zinc/12/94/76/204129476.db2.gz ZSNUADNJBLTWQX-UHFFFAOYSA-N 0 0 397.515 5.189 10 0 GKAERN Clc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(Cl)cc3)c2)cc1 ZINC000005589922 204141157 /nfs/dbraw/zinc/14/11/57/204141157.db2.gz QCKBVDLDDBSKJI-UHFFFAOYSA-N 0 0 376.286 7.389 10 0 GKAERN COc1ccc([C@@H]2c3ccccc3S[C@H](c3cccc(Cl)c3)[C@H]2C)cc1 ZINC000005696818 204147078 /nfs/dbraw/zinc/14/70/78/204147078.db2.gz LGEHECNBIWDVKP-BJQRDSPESA-N 0 0 380.940 6.964 10 0 GKAERN Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)CC(C)(C)C)c2)c(C)c1 ZINC000006835777 204213770 /nfs/dbraw/zinc/21/37/70/204213770.db2.gz VAWCIZKSNCBCSC-QFIPXVFZSA-N 0 0 396.556 5.457 10 0 GKAERN O=C(/C=C/c1c(Cl)cccc1Cl)NC(c1ccccc1)c1ccccc1 ZINC000006338089 204174108 /nfs/dbraw/zinc/17/41/08/204174108.db2.gz GREZLFALGAKTCV-CCEZHUSRSA-N 0 0 382.290 5.912 10 0 GKAERN CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)N(c2ccc(C)cc2)C1=S ZINC000006392233 204177438 /nfs/dbraw/zinc/17/74/38/204177438.db2.gz SFMSGYYRJLEEMC-LICLKQGHSA-N 0 0 391.323 5.296 10 0 GKAERN [O-][n+]1onc(-c2c(Cl)cccc2Cl)c1-c1c(Cl)cccc1Cl ZINC000006524983 204182854 /nfs/dbraw/zinc/18/28/54/204182854.db2.gz WJPVDVKXKHTUFN-UHFFFAOYSA-N 0 0 376.026 5.256 10 0 GKAERN Cc1cccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)CC(C)(C)C)cc2)c1 ZINC000006735316 204197035 /nfs/dbraw/zinc/19/70/35/204197035.db2.gz VVDRGVYEWXWFEI-NRFANRHFSA-N 0 0 382.529 5.148 10 0 GKAERN Cc1nc(NC(=O)Nc2ccccc2)sc1C(=O)Nc1c(C)cc(C)cc1C ZINC000008770764 204290247 /nfs/dbraw/zinc/29/02/47/204290247.db2.gz ZRHPGLYANANTSD-UHFFFAOYSA-N 0 0 394.500 5.273 10 0 GKAERN Cc1ccc(CCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 ZINC000008908803 204292310 /nfs/dbraw/zinc/29/23/10/204292310.db2.gz FTLSJFXAJKTVHK-UHFFFAOYSA-N 0 0 386.520 6.151 10 0 GKAERN O=C(C[C@@H](Nc1ccc(F)cc1)c1ccccc1)c1ccc(Br)cc1 ZINC000009236490 204304307 /nfs/dbraw/zinc/30/43/07/204304307.db2.gz XYQIJGWQEKTYCI-HXUWFJFHSA-N 0 0 398.275 6.014 10 0 GKAERN Cc1c[nH]c(CN2CCc3c4ccccc4[nH]c3[C@H]2c2ccccc2Cl)n1 ZINC000012301656 204391655 /nfs/dbraw/zinc/39/16/55/204391655.db2.gz JFEPZYZLPMPKNE-JOCHJYFZSA-N 0 0 376.891 5.001 10 0 GKAERN Cc1ccsc1-c1nc(CN2CCC[C@H](OCc3ccccc3)C2)c(C)o1 ZINC000012314573 204396075 /nfs/dbraw/zinc/39/60/75/204396075.db2.gz FVRQBPGJIVODHA-IBGZPJMESA-N 0 0 382.529 5.201 10 0 GKAERN Nc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Cl)c1 ZINC000020344642 204713064 /nfs/dbraw/zinc/71/30/64/204713064.db2.gz MZWMEDXAXZJVIX-UHFFFAOYSA-N 0 0 382.691 5.212 10 0 GKAERN Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2C)o1 ZINC000020395713 204714104 /nfs/dbraw/zinc/71/41/04/204714104.db2.gz HWMIIXPJROVGMU-UHFFFAOYSA-N 0 0 385.920 5.344 10 0 GKAERN Cc1cc(C)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(Br)c1 ZINC000096258813 211968622 /nfs/dbraw/zinc/96/86/22/211968622.db2.gz UDZIZRUINOVXGN-UHFFFAOYSA-N 0 0 388.092 6.017 10 0 GKAERN Cc1ccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)cc1Cl ZINC000033593363 204966391 /nfs/dbraw/zinc/96/63/91/204966391.db2.gz INCKYDUOSUDTRW-BENRWUELSA-N 0 0 380.900 5.328 10 0 GKAERN Cc1nc(NC(=O)c2ccccc2)sc1Cc1ccc(Br)cc1 ZINC000036639234 205020165 /nfs/dbraw/zinc/02/01/65/205020165.db2.gz HKBPRACXOLDFDY-UHFFFAOYSA-N 0 0 387.302 5.057 10 0 GKAERN Cc1nc(NC(=O)c2ccc(F)cc2)sc1Cc1ccc(Cl)c(Cl)c1 ZINC000036639303 205020490 /nfs/dbraw/zinc/02/04/90/205020490.db2.gz RRFPMYWOOMBCET-UHFFFAOYSA-N 0 0 395.286 5.741 10 0 GKAERN CCc1cc(Oc2ccc(C)cc2C)nc(SCc2cc(F)ccc2F)n1 ZINC000037510941 205027478 /nfs/dbraw/zinc/02/74/78/205027478.db2.gz ILGHCKAQTYSSKC-UHFFFAOYSA-N 0 0 386.467 6.019 10 0 GKAERN 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)CC1 ZINC000038791493 205039123 /nfs/dbraw/zinc/03/91/23/205039123.db2.gz XQFJZHAVTPYDIQ-LETJEVNCSA-N 0 0 396.659 7.641 10 0 in-vitro GKAERN Cc1cc(Oc2ncnc(Nc3cc(F)ccc3F)c2N)cc(C)c1Cl ZINC000040797975 205073250 /nfs/dbraw/zinc/07/32/50/205073250.db2.gz ZJTONONASOGWSM-UHFFFAOYSA-N 0 0 376.794 5.143 10 0 GKAERN Cc1cc(Br)cc(C)c1OCC(=O)Oc1ccccc1C(C)(C)C ZINC000040865558 205074482 /nfs/dbraw/zinc/07/44/82/205074482.db2.gz KUKLWBHIQVZOBU-UHFFFAOYSA-N 0 0 391.305 5.348 10 0 GKAERN Clc1ccc(OCc2ccc(Br)cc2)c(Br)c1 ZINC000070133761 205278216 /nfs/dbraw/zinc/27/82/16/205278216.db2.gz OEBLLIDKXOSRTJ-UHFFFAOYSA-N 0 0 376.475 5.444 10 0 GKAERN Fc1cc(Br)ccc1COc1ccc(Cl)cc1Br ZINC000070133771 205278703 /nfs/dbraw/zinc/27/87/03/205278703.db2.gz CGQIJWYTPVDCMM-UHFFFAOYSA-N 0 0 394.465 5.583 10 0 GKAERN Clc1ccc(Cl)c(Nc2nc3ccccc3c(Nc3ccccc3)n2)c1 ZINC000072260360 205318883 /nfs/dbraw/zinc/31/88/83/205318883.db2.gz ZVRNEWDIQMCSAS-UHFFFAOYSA-N 0 0 381.266 6.424 10 0 GKAERN CCN(CC)c1ccc(Nc2nc3ccccc3c(Nc3ccc(C)cc3)n2)cc1 ZINC000072260423 205318888 /nfs/dbraw/zinc/31/88/88/205318888.db2.gz AENWFHVZYZLKBS-UHFFFAOYSA-N 0 0 397.526 6.272 10 0 GKAERN Fc1ccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c(F)c1 ZINC000072260551 205319457 /nfs/dbraw/zinc/31/94/57/205319457.db2.gz JEZBMRJCGLRNEB-UHFFFAOYSA-N 0 0 396.828 5.917 10 0 GKAERN O[C@](c1ccccc1)(c1cccc(Br)c1)C1=CC=CC(F)(F)C1 ZINC000095932172 205504500 /nfs/dbraw/zinc/50/45/00/205504500.db2.gz AXCMRHGXVSXSBU-LJQANCHMSA-N 0 0 377.228 5.207 10 0 GKAERN Cc1csc(C(=O)Nc2cc(-c3ccccc3)nn2-c2cccc(F)c2)c1 ZINC000096318424 205558712 /nfs/dbraw/zinc/55/87/12/205558712.db2.gz QETCBFVCUHKARZ-UHFFFAOYSA-N 0 0 377.444 5.301 10 0 GKAERN Cc1ccc(-c2nc3ccn(Cc4ccc(Br)cc4)cc-3n2)cc1 ZINC000100068147 205605025 /nfs/dbraw/zinc/60/50/25/205605025.db2.gz XAUZUYVAWDTWEY-UHFFFAOYSA-N 0 0 378.273 5.169 10 0 GKAERN O=C1CC(c2ccccc2Cl)=Nc2ccc(Cl)cc2N1Cc1ccccc1 ZINC000100898199 205613260 /nfs/dbraw/zinc/61/32/60/205613260.db2.gz CXJCEGRHYNJFSB-UHFFFAOYSA-N 0 0 395.289 6.051 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1ccccc1)[C@@H]2O ZINC000118919512 205683145 /nfs/dbraw/zinc/68/31/45/205683145.db2.gz UJAGXNQAAJDDLR-HDIHEKMASA-N 0 0 378.556 5.365 10 0 GKAERN CC(=O)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@]12C ZINC000118912643 205683538 /nfs/dbraw/zinc/68/35/38/205683538.db2.gz NYJPQNDSCIEILZ-AHMRFOPESA-N 0 0 386.620 6.322 10 0 GKAERN C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000118912728 205683773 /nfs/dbraw/zinc/68/37/73/205683773.db2.gz CGFWQQQWRBBZTJ-AYVMJQCFSA-N 0 0 394.599 5.835 10 0 GKAERN CSc1ccc(-c2[nH]c(=NNc3ccccc3)sc2-c2ccccc2)cc1 ZINC000027526850 206014791 /nfs/dbraw/zinc/01/47/91/206014791.db2.gz OFGXOKTVVOSJAQ-UHFFFAOYSA-N 0 0 389.549 6.638 10 0 GKAERN O=C(N[C@H](c1cccs1)c1ccccc1)c1csc(Br)c1 ZINC000030864902 206081649 /nfs/dbraw/zinc/08/16/49/206081649.db2.gz FSTUNQHFSDYQEW-HNNXBMFYSA-N 0 0 378.316 5.092 10 0 GKAERN CC(C)n1c(/C=C/[C@H]2CC(=O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc21 ZINC000100515507 206304243 /nfs/dbraw/zinc/30/42/43/206304243.db2.gz ZGDYKLKDTFTSJY-CVTTXWKISA-N 0 0 391.442 5.799 10 0 GKAERN Cc1cc(CCCCCCCOc2ccc(C3=N[C@@H](C(C)C)CO3)cc2)on1 ZINC000027624737 206304291 /nfs/dbraw/zinc/30/42/91/206304291.db2.gz KLHDQXLZRZRIFP-JOCHJYFZSA-N 0 0 384.520 5.356 10 0 GKAERN O=C(Nc1ccccc1)N1CCS[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000000691723 206316658 /nfs/dbraw/zinc/31/66/58/206316658.db2.gz ZKSIKXFBVQYJTQ-JOCHJYFZSA-N 0 0 390.508 5.545 10 0 GKAERN Cc1ccc2c(c1)N(C(=O)[C@@H]1CCCO1)C(C)(C)c1ssc(=S)c1-2 ZINC000001018038 206342592 /nfs/dbraw/zinc/34/25/92/206342592.db2.gz ILCFIIYXWUUDEV-ZDUSSCGKSA-N 0 0 377.556 5.275 10 0 GKAERN O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1cccs1 ZINC000001509487 206383804 /nfs/dbraw/zinc/38/38/04/206383804.db2.gz ISSBLAJKCBDOMC-UHFFFAOYSA-N 0 0 390.489 5.355 10 0 GKAERN O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)Cc1ccccc1-2 ZINC000001517931 206386192 /nfs/dbraw/zinc/38/61/92/206386192.db2.gz YHZYALKXVHKCKN-UHFFFAOYSA-N 0 0 384.262 5.582 10 0 GKAERN COc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)cc1Br ZINC000001940266 206394096 /nfs/dbraw/zinc/39/40/96/206394096.db2.gz IDSMQVAPIWXDAD-VMPITWQZSA-N 0 0 380.669 5.071 10 0 GKAERN CC(C)OC(=O)c1ccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)cc1 ZINC000001939817 206394137 /nfs/dbraw/zinc/39/41/37/206394137.db2.gz INDQWSYTZCJWQG-ZHACJKMWSA-N 0 0 378.255 5.211 10 0 GKAERN CCOc1ccc(/C=C/C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OCC ZINC000001940570 206394704 /nfs/dbraw/zinc/39/47/04/206394704.db2.gz QFGJZZKSYVTPNB-SOFGYWHQSA-N 0 0 380.271 5.443 10 0 GKAERN O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000001937262 206394970 /nfs/dbraw/zinc/39/49/70/206394970.db2.gz YULCJSYPJNTBPW-QHHAFSJGSA-N 0 0 394.607 6.318 10 0 GKAERN CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)C1CCCCC1 ZINC000001973757 206395329 /nfs/dbraw/zinc/39/53/29/206395329.db2.gz JUBCUXXZCQIEMV-UHFFFAOYSA-N 0 0 385.529 5.673 10 0 GKAERN CCCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(OCCC)cc2)c1 ZINC000001965255 206396032 /nfs/dbraw/zinc/39/60/32/206396032.db2.gz CHDBTAXVYAGFOZ-SDNWHVSQSA-N 0 0 381.472 5.084 10 0 GKAERN CCOc1ccc(-c2c(C)sc(NC(=O)CC(C)(C)C)c2C(=O)OC)cc1 ZINC000001980149 206396368 /nfs/dbraw/zinc/39/63/68/206396368.db2.gz PUWWSIFBNMWVFM-UHFFFAOYSA-N 0 0 389.517 5.284 10 0 GKAERN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C(C)C)cc1 ZINC000002609227 206423283 /nfs/dbraw/zinc/42/32/83/206423283.db2.gz GFFDUAASSZLVKQ-UHFFFAOYSA-N 0 0 393.508 5.968 10 0 GKAERN CCCOc1c(OC)cc(C=O)cc1Oc1ccc(-c2ccc(C)cc2)cc1 ZINC000004227180 206508864 /nfs/dbraw/zinc/50/88/64/206508864.db2.gz VMXNUDZUTIHURZ-UHFFFAOYSA-N 0 0 376.452 6.064 10 0 GKAERN CC(C)[C@@H]1CC[C@H](C)C[C@H]1N(Cc1ccccc1)C(=O)c1cccc2ccccc21 ZINC000004300870 206513472 /nfs/dbraw/zinc/51/34/72/206513472.db2.gz HDMWSXJZXAEOQY-RCSBWOJUSA-N 0 0 399.578 6.943 10 0 GKAERN O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)Nc1cccc(Cl)c1 ZINC000005147336 206595369 /nfs/dbraw/zinc/59/53/69/206595369.db2.gz VZVFXDAOQCZJKB-UHFFFAOYSA-N 0 0 385.851 5.037 10 0 GKAERN c1ccc(C2=C[C@@H](c3ccccc3)N(c3ccccn3)C(c3ccccc3)=C2)cc1 ZINC000005331929 206607049 /nfs/dbraw/zinc/60/70/49/206607049.db2.gz LXJRMWRZYGNKJR-SANMLTNESA-N 0 0 386.498 6.768 10 0 GKAERN O=C1CC(c2ccc(Cl)cc2)=Nc2ccc(Cl)cc2N1Cc1ccccc1 ZINC000100898198 211392006 /nfs/dbraw/zinc/39/20/06/211392006.db2.gz POMJTFORHOBNLF-UHFFFAOYSA-N 0 0 395.289 6.051 10 0 GKAERN CCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)CC1 ZINC000100313058 211385561 /nfs/dbraw/zinc/38/55/61/211385561.db2.gz HKBVEZSRRFDQRX-IYBDPMFKSA-N 0 0 390.445 6.787 10 0 GKAERN O=C(C1(c2ccccc2Cl)CCCC1)C1(c2ccccc2Cl)CCCC1 ZINC000098088069 211380824 /nfs/dbraw/zinc/38/08/24/211380824.db2.gz VRMZZKLUMSFMHO-UHFFFAOYSA-N 0 0 387.350 6.886 10 0 GKAERN C[C@H](Cc1cccc(C[C@@H](C)c2ccc(OC#N)cc2)c1)c1ccc(OC#N)cc1 ZINC000096347127 211335930 /nfs/dbraw/zinc/33/59/30/211335930.db2.gz ORFJKPLHYDUBFA-WOJBJXKFSA-N 0 0 396.490 6.099 10 0 GKAERN CCCCCCOc1c2ccsc2c(OCCCCCC)c2ccsc21 ZINC000095093178 211219636 /nfs/dbraw/zinc/21/96/36/211219636.db2.gz GDKCXFXVXJKVDW-UHFFFAOYSA-N 0 0 390.614 8.034 10 0 GKAERN CC(C)(C)OC(=O)N1CCC[C@H](CCCOc2nsc3ccccc32)C1 ZINC000095085072 211218990 /nfs/dbraw/zinc/21/89/90/211218990.db2.gz FUYVENKYRPTUPV-OAHLLOKOSA-N 0 0 376.522 5.102 10 0 GKAERN CC(C)(C)OC(=O)N1CCC(CSc2nc3ccccc3nc2Cl)CC1 ZINC000085332663 211176546 /nfs/dbraw/zinc/17/65/46/211176546.db2.gz GHFFGSGPHZQJBI-UHFFFAOYSA-N 0 0 393.940 5.022 10 0 GKAERN COc1cc(Nc2nc3ccccc3c(Nc3ccc(C)cc3)n2)cc(OC)c1 ZINC000072260458 211084079 /nfs/dbraw/zinc/08/40/79/211084079.db2.gz FBFFWOVPDPOTJC-UHFFFAOYSA-N 0 0 386.455 5.443 10 0 GKAERN COc1ccc(OC)c(Nc2nc3ccccc3c(Nc3ccc(C)cc3)n2)c1 ZINC000072260457 211084089 /nfs/dbraw/zinc/08/40/89/211084089.db2.gz BYALOOXCGPPXDF-UHFFFAOYSA-N 0 0 386.455 5.443 10 0 GKAERN Oc1ccccc1Nc1nc2ccccc2c(NCc2ccccc2Cl)n1 ZINC000072260510 211084120 /nfs/dbraw/zinc/08/41/20/211084120.db2.gz OFVVPBJCCCIEEB-UHFFFAOYSA-N 0 0 376.847 5.345 10 0 GKAERN Cc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc3ccccc32)cc1 ZINC000072260402 211083018 /nfs/dbraw/zinc/08/30/18/211083018.db2.gz MZYVVGBQAYUQKR-UHFFFAOYSA-N 0 0 394.400 6.444 10 0 GKAERN COc1ccc(Nc2nc3ccccc3c(Nc3ccc(C)cc3)n2)c(OC)c1 ZINC000072260456 211083046 /nfs/dbraw/zinc/08/30/46/211083046.db2.gz VSNIOPINRMCIKC-UHFFFAOYSA-N 0 0 386.455 5.443 10 0 GKAERN CCOc1ccc(Nc2nc3ccccc3c(Nc3ccc(OC)cc3)n2)cc1 ZINC000072261016 211083081 /nfs/dbraw/zinc/08/30/81/211083081.db2.gz BOIPMUDBKGBBNE-UHFFFAOYSA-N 0 0 386.455 5.524 10 0 GKAERN C[C@H](NC(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl ZINC000070134186 211040468 /nfs/dbraw/zinc/04/04/68/211040468.db2.gz HVRDDCXIUAQLBE-ZETCQYMHSA-N 0 0 379.106 5.308 10 0 GKAERN Cc1ccc(Oc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2N)cc1 ZINC000040796229 210795391 /nfs/dbraw/zinc/79/53/91/210795391.db2.gz MQWCXMSFXSOAQK-UHFFFAOYSA-N 0 0 394.784 5.575 10 0 GKAERN Nc1c(Nc2ccc(F)c(F)c2)ncnc1Nc1ccc(Cl)cc1Cl ZINC000040783330 210794652 /nfs/dbraw/zinc/79/46/52/210794652.db2.gz MOFIHMQCWSJQST-UHFFFAOYSA-N 0 0 382.201 5.131 10 0 GKAERN Nc1c(Nc2ccc(Cl)c(C(F)(F)F)c2)ncnc1OC1CCCCC1 ZINC000040797565 210794704 /nfs/dbraw/zinc/79/47/04/210794704.db2.gz RPGVBSBSTLAWKQ-UHFFFAOYSA-N 0 0 386.805 5.186 10 0 GKAERN Nc1c(Nc2ccc(F)c(Cl)c2)ncnc1Nc1cc(Cl)ccc1Cl ZINC000040778326 210794266 /nfs/dbraw/zinc/79/42/66/210794266.db2.gz BUHRFYLHJVOXKJ-UHFFFAOYSA-N 0 0 398.656 5.645 10 0 GKAERN Nc1c(Nc2ccc(F)cc2)ncnc1Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000040782495 210794280 /nfs/dbraw/zinc/79/42/80/210794280.db2.gz ABNWYATZWZAHON-UHFFFAOYSA-N 0 0 397.763 5.357 10 0 GKAERN COc1ccc(Br)c(C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 ZINC000014424609 207020953 /nfs/dbraw/zinc/02/09/53/207020953.db2.gz HLUUDMMVEUQSSW-CYBMUJFWSA-N 0 0 384.273 5.102 10 0 GKAERN Clc1ccc(-c2nc3ccn(Cc4ccc(Br)cc4)cc-3n2)cc1 ZINC000040602185 210788580 /nfs/dbraw/zinc/78/85/80/210788580.db2.gz DRCBFMBTPVMMMK-UHFFFAOYSA-N 0 0 398.691 5.514 10 0 GKAERN O=c1nc(C(F)(F)F)cc(C=Cc2ccc(OCc3ccc(F)cc3)cc2)[nH]1 ZINC000033625749 210652355 /nfs/dbraw/zinc/65/23/55/210652355.db2.gz DZQGQBQBTPOJDD-BAQGIRSFSA-N 0 0 390.336 5.090 10 0 GKAERN COc1cc(Cl)c(N[C@H](C)c2ccc(Br)s2)cc1OC ZINC000038002786 207249953 /nfs/dbraw/zinc/24/99/53/207249953.db2.gz IAYLBUUYZDUXOD-MRVPVSSYSA-N 0 0 376.703 5.354 10 0 GKAERN CCCn1cc(C2CCN(C(=O)c3ccc(Cl)nc3)CC2)c2ccccc21 ZINC000022668121 207259475 /nfs/dbraw/zinc/25/94/75/207259475.db2.gz NHAXOFDWNDMEBV-UHFFFAOYSA-N 0 0 381.907 5.120 10 0 GKAERN COc1ccc(CNc2nc(Nc3cc(C)cc(C)c3)nc3ccccc32)cc1 ZINC000072260724 207990913 /nfs/dbraw/zinc/99/09/13/207990913.db2.gz QGITUYBVJBHJJW-UHFFFAOYSA-N 0 0 384.483 5.611 10 0 GKAERN CCCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C\c1c(C)cc(OC)c(C)c1C ZINC000085475930 208101304 /nfs/dbraw/zinc/10/13/04/208101304.db2.gz UZNLIQTXVFPNBK-BSRLQMRDSA-N 0 0 382.544 6.426 10 0 GKAERN CCOC(=O)c1csc(Cc2cc(Cl)ccc2OCc2ccccc2)n1 ZINC000087493661 208102137 /nfs/dbraw/zinc/10/21/37/208102137.db2.gz KJFLIBNCMAYBQG-UHFFFAOYSA-N 0 0 387.888 5.143 10 0 GKAERN CC(C)(C)OC(=O)c1cc(-c2ccccc2)cc2c1N(C(=O)OC(C)(C)C)CC2 ZINC000089209514 208102939 /nfs/dbraw/zinc/10/29/39/208102939.db2.gz JSVZUFRKFSAGLE-UHFFFAOYSA-N 0 0 395.499 5.607 10 0 GKAERN c1ccc(C2(c3ccccc3)CCC(c3ccccc3)(c3ccccc3)O2)cc1 ZINC000143552319 208148709 /nfs/dbraw/zinc/14/87/09/208148709.db2.gz WJKMKPNHVQAOMM-UHFFFAOYSA-N 0 0 376.499 6.684 10 0 GKAERN CC(C)(C)OC(=O)N1CCC[C@@H](CCCOc2nsc3ccccc32)C1 ZINC000095085073 208152145 /nfs/dbraw/zinc/15/21/45/208152145.db2.gz FUYVENKYRPTUPV-HNNXBMFYSA-N 0 0 376.522 5.102 10 0 GKAERN CC(C)(C)OC(=O)N1CCCC[C@H]1CCCOc1nc2ccccc2s1 ZINC000095086271 208155977 /nfs/dbraw/zinc/15/59/77/208155977.db2.gz OESUGKQCGRCFAZ-HNNXBMFYSA-N 0 0 376.522 5.245 10 0 GKAERN O=C(C1(c2ccncc2Cl)CCCC1)C1(c2ccncc2Cl)CCCC1 ZINC000095932207 208239997 /nfs/dbraw/zinc/23/99/97/208239997.db2.gz RLTKBPVYOZKAOW-UHFFFAOYSA-N 0 0 389.326 5.676 10 0 GKAERN O[C@@](c1ccccc1)(c1cccc(Br)c1)C1=CCC(F)(F)C=C1 ZINC000095932179 208240546 /nfs/dbraw/zinc/24/05/46/208240546.db2.gz UIHYXHPMVOSEPV-LJQANCHMSA-N 0 0 377.228 5.207 10 0 GKAERN C[C@@H](Cc1cccc(C[C@H](C)c2ccc(OC#N)cc2)c1)c1ccc(OC#N)cc1 ZINC000096347128 208311044 /nfs/dbraw/zinc/31/10/44/208311044.db2.gz ORFJKPLHYDUBFA-PMACEKPBSA-N 0 0 396.490 6.099 10 0 GKAERN O=C(Nc1cccc(/C=C\c2ccncc2)c1)c1ccccc1Br ZINC000096482265 208319137 /nfs/dbraw/zinc/31/91/37/208319137.db2.gz YMNUPHHDICMZIJ-HJWRWDBZSA-N 0 0 379.257 5.267 10 0 GKAERN O=C(OC(c1ccccc1)c1ccccc1)c1sc(Cl)nc1C(F)(F)F ZINC000098180634 208370406 /nfs/dbraw/zinc/37/04/06/208370406.db2.gz HZXPCTJVBKTMGD-UHFFFAOYSA-N 0 0 397.805 5.762 10 0 GKAERN Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)CC[C@H]2c1ccccc1 ZINC000100060798 208372824 /nfs/dbraw/zinc/37/28/24/208372824.db2.gz DFUVYUIOKPEVNC-VRUIKYSZSA-N 0 0 395.502 5.462 10 0 GKAERN C[C@H](NC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccc(Cl)cc1 ZINC000021901422 210398931 /nfs/dbraw/zinc/39/89/31/210398931.db2.gz WILHAWINZFIHNB-ZDUSSCGKSA-N 0 0 384.888 5.145 10 0 GKAERN CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)cc1 ZINC000020999623 210375117 /nfs/dbraw/zinc/37/51/17/210375117.db2.gz UUAABNWPYCBABS-HSZRJFAPSA-N 0 0 389.524 5.171 10 0 GKAERN CCCOc1ccccc1/N=c1\ssc2c1-c1cc(C)ccc1NC2(C)C ZINC000004438325 208545727 /nfs/dbraw/zinc/54/57/27/208545727.db2.gz PEHMXROCDHSGTL-LNVKXUELSA-N 0 0 396.581 6.467 10 0 GKAERN Nc1ccc(-c2csc(NC(=O)C(c3ccccc3)c3ccccc3)n2)cc1 ZINC000020335955 210329305 /nfs/dbraw/zinc/32/93/05/210329305.db2.gz MLJGAUOJCOQARQ-UHFFFAOYSA-N 0 0 385.492 5.163 10 0 GKAERN CCCCn1c2c(-c3cccc(C)c3)sc(=S)n2c2ccccc2c1=O ZINC000020378650 210331586 /nfs/dbraw/zinc/33/15/86/210331586.db2.gz DCULEZQZBMOTPQ-UHFFFAOYSA-N 0 0 380.538 5.821 10 0 GKAERN Cc1ccc(F)c(NC(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)n2)c1 ZINC000211682736 208816608 /nfs/dbraw/zinc/81/66/08/208816608.db2.gz MOKLZHXFRRUWBT-UHFFFAOYSA-N 0 0 390.336 5.593 10 0 GKAERN CCO[P@](=O)(NC(C)C)SCc1c(Cl)sc2ccc(Cl)cc21 ZINC000002380530 220527317 /nfs/dbraw/zinc/52/73/17/220527317.db2.gz STTFRLIYVIPQTO-HXUWFJFHSA-N 0 0 398.317 6.584 10 0 GKAERN CC[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@@]21C ZINC000256452917 209045149 /nfs/dbraw/zinc/04/51/49/209045149.db2.gz XKJROQIFLGXWEY-RVDUNVSASA-N 0 0 398.719 8.888 10 0 GKAERN Cc1cccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)CC(C)(C)C)cc2)c1 ZINC000006735317 220954574 /nfs/dbraw/zinc/95/45/74/220954574.db2.gz VVDRGVYEWXWFEI-OAQYLSRUSA-N 0 0 382.529 5.148 10 0 GKAERN Fc1ccc(-c2nc3ccccc3n2Cc2ccc(Br)cc2)cc1 ZINC000008787310 221059668 /nfs/dbraw/zinc/05/96/68/221059668.db2.gz JHMUNXPAYBBONB-UHFFFAOYSA-N 0 0 381.248 5.653 10 0 GKAERN CC(C)N1C(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S[C@@H]1c1cccs1 ZINC000012274214 221174026 /nfs/dbraw/zinc/17/40/26/221174026.db2.gz VMWZNQOHQAYZOS-NVXWUHKLSA-N 0 0 386.369 5.649 10 0 GKAERN Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccco1 ZINC000012458710 221198510 /nfs/dbraw/zinc/19/85/10/221198510.db2.gz KVJHADPHUJQRQY-RUZDIDTESA-N 0 0 384.479 5.176 10 0 GKAERN O=C(Cn1c2ccccc2nc1-c1ccccc1Cl)Nc1cccc(Cl)c1 ZINC000012598827 221213665 /nfs/dbraw/zinc/21/36/65/221213665.db2.gz FZMKWRWXLUYUSK-UHFFFAOYSA-N 0 0 396.277 5.649 10 0 GKAERN C/C=C(\C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)cc(=O)c1C ZINC000013307936 221265254 /nfs/dbraw/zinc/26/52/54/221265254.db2.gz VKAOERDMNZUNBK-XICFNQDWSA-N 0 0 386.532 5.301 10 0 in-vitro GKAERN O=C(Nc1ccccc1Cl)C1CCC(C(=O)Nc2ccccc2Cl)CC1 ZINC000013987955 221294829 /nfs/dbraw/zinc/29/48/29/221294829.db2.gz WXKKSSSQTNTFGU-UHFFFAOYSA-N 0 0 391.298 5.377 10 0 GKAERN Cc1nc2ccccc2c(C)c1CC(=O)N[C@@H](C)c1ccccc1Br ZINC000014425732 221310055 /nfs/dbraw/zinc/31/00/55/221310055.db2.gz HCADUYMKLOKION-AWEZNQCLSA-N 0 0 397.316 5.034 10 0 GKAERN c1c(-c2ccccc2)sc2nc(-c3ccccn3)nc(Oc3cccnc3)c12 ZINC000017281355 221382010 /nfs/dbraw/zinc/38/20/10/221382010.db2.gz MGMUIJBAAUCDGM-UHFFFAOYSA-N 0 0 382.448 5.608 10 0 GKAERN Cc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3ccccc32)cc1 ZINC000072260485 136167757 /nfs/dbraw/zinc/16/77/57/136167757.db2.gz ZFKVHKSBUAEELQ-UHFFFAOYSA-N 0 0 395.510 5.008 10 0 GKAERN Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1 ZINC000095573321 136182209 /nfs/dbraw/zinc/18/22/09/136182209.db2.gz JQULIQJSYPZQMA-UHFFFAOYSA-N 0 0 399.494 5.120 10 0 in-vitro GKAERN CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2S(=O)(=O)c1ccc(Cl)cc1 ZINC000016693046 136202128 /nfs/dbraw/zinc/20/21/28/136202128.db2.gz XJLSHWYGWJIDMZ-AWEZNQCLSA-N 0 0 393.936 5.220 10 0 GKAERN CCOc1ccccc1NC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1 ZINC000023324465 221591939 /nfs/dbraw/zinc/59/19/39/221591939.db2.gz ZTSXKNUWOYQJMO-QHCPKHFHSA-N 0 0 390.458 5.404 10 0 GKAERN CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1)C(=O)CC ZINC000035970767 221836341 /nfs/dbraw/zinc/83/63/41/221836341.db2.gz KIVZDDXVJBTRAI-UHFFFAOYSA-N 0 0 377.488 5.122 10 0 GKAERN O=C(NCc1ccccc1)c1cc2sccc2n1Cc1ccccc1Cl ZINC000037525895 221873610 /nfs/dbraw/zinc/87/36/10/221873610.db2.gz XLMGCGAPZWINQX-UHFFFAOYSA-N 0 0 380.900 5.335 10 0 GKAERN O=C1c2ccccc2[C@@](Cc2ccccc2)(Nc2ccccc2)N1c1ccccc1 ZINC000039630420 221892653 /nfs/dbraw/zinc/89/26/53/221892653.db2.gz RTBNAQDYYWFJPV-MHZLTWQESA-N 0 0 390.486 5.855 10 0 GKAERN CCCCCC[C@@H](C)OC(=S)Oc1cc(Cl)nnc1-c1ccccc1 ZINC000049588631 222001222 /nfs/dbraw/zinc/00/12/22/222001222.db2.gz NOWABVOKXAGLOY-CQSZACIVSA-N 0 0 378.925 5.836 10 0 GKAERN Cc1ccsc1CN(Cc1ccc(-c2cc[nH]n2)s1)Cc1ccccn1 ZINC000055211852 222018913 /nfs/dbraw/zinc/01/89/13/222018913.db2.gz IQAMVPHMPRUBAT-UHFFFAOYSA-N 0 0 380.542 5.106 10 0 GKAERN Cc1ccc(C)c(-n2cc(CN(C)[C@H](C)c3ccncn3)c(-c3ccccc3)n2)c1 ZINC000055385441 222019522 /nfs/dbraw/zinc/01/95/22/222019522.db2.gz RIPOLFGJUTUGAO-HXUWFJFHSA-N 0 0 397.526 5.139 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5n[nH]cc5C[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1CCCCO1 ZINC000065748549 222135550 /nfs/dbraw/zinc/13/55/50/222135550.db2.gz AGJAMJZFPDQSEW-FNNZJBNUSA-N 0 0 398.591 5.279 10 0 in-vitro GKAERN COc1c(F)cc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1F ZINC000071997813 222202981 /nfs/dbraw/zinc/20/29/81/222202981.db2.gz PXWZIGWZDJKJGN-QMMMGPOBSA-N 0 0 375.202 5.163 10 0 GKAERN COc1ccc(Nc2nc(Nc3ccc(C)c(Cl)c3)nc3ccccc32)cc1 ZINC000072261051 222217880 /nfs/dbraw/zinc/21/78/80/222217880.db2.gz IUMPORDTPDANOJ-UHFFFAOYSA-N 0 0 390.874 6.087 10 0 GKAERN CC(=O)Nc1ccc(Nc2nc3ccccc3c(Nc3ccc(C)cc3)n2)cc1 ZINC000072260428 222218088 /nfs/dbraw/zinc/21/80/88/222218088.db2.gz XDPMCIHQQZLJIE-UHFFFAOYSA-N 0 0 383.455 5.384 10 0 GKAERN COc1ccc(Nc2nc(Nc3cccc([C@@H](C)O)c3)nc3ccccc32)cc1 ZINC000072261026 222218171 /nfs/dbraw/zinc/21/81/71/222218171.db2.gz XSAYCDPUEJDATJ-OAHLLOKOSA-N 0 0 386.455 5.179 10 0 GKAERN COc1ccc(Nc2nc(Nc3ccc(N(C)C)cc3)nc3ccccc32)cc1 ZINC000072261023 222218857 /nfs/dbraw/zinc/21/88/57/222218857.db2.gz KIZMOZKTPXRYGZ-UHFFFAOYSA-N 0 0 385.471 5.192 10 0 GKAERN CCOC(=O)c1sc2nc(C)nc(Nc3cc(Cl)ccc3Cl)c2c1C ZINC000072260951 222218935 /nfs/dbraw/zinc/21/89/35/222218935.db2.gz GDTCINDQLNPWHF-UHFFFAOYSA-N 0 0 396.299 5.535 10 0 GKAERN COc1ccc(CNc2nc(Nc3ccc(F)cc3F)nc3ccccc32)cc1 ZINC000072260740 222218939 /nfs/dbraw/zinc/21/89/39/222218939.db2.gz LIFKTKRDPGZKFP-UHFFFAOYSA-N 0 0 392.409 5.272 10 0 GKAERN Cc1cc2c(nc(-c3cccnc3)nc2Nc2cc(Cl)cc(Cl)c2)s1 ZINC000072260879 222219140 /nfs/dbraw/zinc/21/91/40/222219140.db2.gz YHINOAWABXSRPJ-UHFFFAOYSA-N 0 0 387.295 6.112 10 0 GKAERN COc1ccc(Cl)cc1Nc1nc2ccccc2c(Nc2ccccc2)n1 ZINC000072260355 222219204 /nfs/dbraw/zinc/21/92/04/222219204.db2.gz ICDAPIHZSSTYBE-UHFFFAOYSA-N 0 0 376.847 5.779 10 0 GKAERN Clc1cc(Cl)cc(Nc2nc3ccccc3c(Nc3ccccc3)n2)c1 ZINC000072260361 222219248 /nfs/dbraw/zinc/21/92/48/222219248.db2.gz BHWJDVSDWJQNED-UHFFFAOYSA-N 0 0 381.266 6.424 10 0 GKAERN COc1ccc([C@H](CC(=O)C[C@@H](c2ccc(OC)cc2)C2CC2)C2CC2)cc1 ZINC000095934002 222361537 /nfs/dbraw/zinc/36/15/37/222361537.db2.gz MZYLLFNEKUMZJZ-JWQCQUIFSA-N 0 0 378.512 5.741 10 0 GKAERN Cc1cccc(-c2cc(=O)[nH]c(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)c1 ZINC000057341957 524105483 /nfs/dbraw/zinc/10/54/83/524105483.db2.gz RWDUNEQQYJJQOZ-UHFFFAOYSA-N 0 0 379.769 5.161 10 0 GKAERN CC(C)(C)OC(=O)N[C@@H](CCOc1cccc2ccccc21)c1ccccc1 ZINC000504446310 526479198 /nfs/dbraw/zinc/47/91/98/526479198.db2.gz DYLNOWNCGBJNMC-NRFANRHFSA-N 0 0 377.484 5.875 10 0 GKAERN O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000000734338 527173695 /nfs/dbraw/zinc/17/36/95/527173695.db2.gz MDBLYCFCOXQCEY-UHFFFAOYSA-N 0 0 384.694 5.001 10 0 GKAERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000255004333 527806430 /nfs/dbraw/zinc/80/64/30/527806430.db2.gz YZXZAUAIVAZWFN-UQOPEDAQSA-N 0 0 394.596 5.775 10 0 GKAERN C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O[C@H]5CCCCO5)[C@@]4(C)CC[C@@H]32)CC1=O ZINC000004214007 560197473 /nfs/dbraw/zinc/19/74/73/560197473.db2.gz NKYKRIBPUJYTRX-SHCAVZRXSA-N 0 0 388.592 5.756 10 0 in-vitro GKAERN COc1cc(CCC(=O)Nc2ccc(Cl)cc2Cl)cc(Cl)c1OC ZINC000048544624 570251332 /nfs/dbraw/zinc/25/13/32/570251332.db2.gz DOYBDRYDMBGDSG-UHFFFAOYSA-N 0 0 388.678 5.235 10 0 GKAERN Cc1cc(NC(=O)C(C)(C)C)ccc1-c1ccc(NC(=O)C(C)(C)C)cc1C ZINC000048544838 570251496 /nfs/dbraw/zinc/25/14/96/570251496.db2.gz WUAGMWVCPMWVNN-UHFFFAOYSA-N 0 0 380.532 5.940 10 0 GKAERN Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000001925896 570270078 /nfs/dbraw/zinc/27/00/78/570270078.db2.gz MJRFMJRYEMMTAQ-GXDHUFHOSA-N 0 0 377.871 5.879 10 0 GKAERN CC(C)[C@@H](C)/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 ZINC000005761092 570275644 /nfs/dbraw/zinc/27/56/44/570275644.db2.gz AHWOEMBXZXGDBQ-LLSCCSQYSA-N 0 0 396.659 7.619 10 0 GKAERN O=C(Nc1cc(-c2ccco2)nn1-c1ccc(C(F)(F)F)cc1)c1ccccc1 ZINC000023446590 570324475 /nfs/dbraw/zinc/32/44/75/570324475.db2.gz LWGMRWUWFRAYKB-UHFFFAOYSA-N 0 0 397.356 5.403 10 0 GKAERN COc1ccc(-c2nn(CN(c3ccccc3)c3ccccc3)c(=S)o2)cc1 ZINC000003095131 570328389 /nfs/dbraw/zinc/32/83/89/570328389.db2.gz ZIPKOLQMQABMBH-UHFFFAOYSA-N 0 0 389.480 5.677 10 0 GKAERN COc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1ccc(F)cc1)C2 ZINC000014959368 570344709 /nfs/dbraw/zinc/34/47/09/570344709.db2.gz KDDPGARPGYCPDL-UHFFFAOYSA-N 0 0 377.459 5.204 10 0 GKAERN Nc1c(-c2ccccc2)c(CSc2nc3ccccc3[nH]2)nn1-c1ccccc1 ZINC000003885577 570353534 /nfs/dbraw/zinc/35/35/34/570353534.db2.gz ZJIXTTNLBRWRRK-UHFFFAOYSA-N 0 0 397.507 5.290 10 0 GKAERN CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC(C)(C)C)CCC[C@]21C ZINC000004322124 570367901 /nfs/dbraw/zinc/36/79/01/570367901.db2.gz SFVUBZKBBOIZLG-GVXSCFBNSA-N 0 0 384.608 5.918 10 0 GKAERN c1nnc2c3c(nc(Cc4ccccc4)n12)-c1ccccc1CC31CCCCC1 ZINC000004831849 570409440 /nfs/dbraw/zinc/40/94/40/570409440.db2.gz JNKSWDKVLLGBDF-UHFFFAOYSA-N 0 0 380.495 5.140 10 0 GKAERN CCCCCc1ccc(C(=O)N2CCS[C@@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000005091415 570415454 /nfs/dbraw/zinc/41/54/54/570415454.db2.gz XSBKOUFVPQKEJR-HSZRJFAPSA-N 0 0 397.540 5.078 10 0 GKAERN O=C(c1ccccc1)N1CCS[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000035816137 570457303 /nfs/dbraw/zinc/45/73/03/570457303.db2.gz LWJYKULZDUJJAQ-HSZRJFAPSA-N 0 0 375.493 5.153 10 0 GKAERN Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1Cl ZINC000005795359 570457426 /nfs/dbraw/zinc/45/74/26/570457426.db2.gz KEHOKJAEIZLMTL-UHFFFAOYSA-N 0 0 380.658 6.468 10 0 GKAERN O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1ccc(Cl)cc1 ZINC000005863441 570459693 /nfs/dbraw/zinc/45/96/93/570459693.db2.gz KTBFTWQOKXNLBW-JXMROGBWSA-N 0 0 392.669 6.559 10 0 GKAERN Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1O2 ZINC000064677257 570518648 /nfs/dbraw/zinc/51/86/48/570518648.db2.gz NWGCXAOMRMZHSF-UHFFFAOYSA-N 0 0 392.842 5.283 10 0 GKAERN O=C(N/C=C\c1ccsc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000033382026 570526299 /nfs/dbraw/zinc/52/62/99/570526299.db2.gz JVYDCQNMMULBIL-IWQZZHSRSA-N 0 0 380.313 5.578 10 0 GKAERN Cc1[nH]nc(-c2ccc(N3CCCCC3)cc2)c1NC(=O)c1ccccc1Cl ZINC000034795392 570543855 /nfs/dbraw/zinc/54/38/55/570543855.db2.gz NLVLAWFIMMULBU-UHFFFAOYSA-N 0 0 394.906 5.281 10 0 GKAERN CCCCCNC(=O)C[C@@H](c1cn(C)c2ccccc12)c1ccc(OC)cc1 ZINC000006712032 570547649 /nfs/dbraw/zinc/54/76/49/570547649.db2.gz YTOOEUWRACOOPS-OAQYLSRUSA-N 0 0 378.516 5.015 10 0 GKAERN Cc1cc(C)cc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)C(C)(C)C)cc2)c1 ZINC000006734692 570559086 /nfs/dbraw/zinc/55/90/86/570559086.db2.gz HOCIBKZZCPIFCG-HXUWFJFHSA-N 0 0 382.529 5.067 10 0 GKAERN C[C@@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000011616656 570576525 /nfs/dbraw/zinc/57/65/25/570576525.db2.gz UYIFTLBWAOGQBI-WRDBPHBTSA-N 0 0 376.496 5.123 10 0 GKAERN COc1ccccc1[C@@H](C)N(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000036247043 570581235 /nfs/dbraw/zinc/58/12/35/570581235.db2.gz HUALBSCOCPBIEY-QGZVFWFLSA-N 0 0 399.487 5.099 10 0 GKAERN Cc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000005603187 570668060 /nfs/dbraw/zinc/66/80/60/570668060.db2.gz ZZFCNRVCWGFQSO-OFVILXPXSA-N 0 0 398.462 5.009 10 0 GKAERN COc1ccc(-c2nc3ccccc3c(Nc3ccc(OC)c(OC)c3)n2)cc1 ZINC000005658275 570680033 /nfs/dbraw/zinc/68/00/33/570680033.db2.gz QMFOOTIKJFKPLV-UHFFFAOYSA-N 0 0 387.439 5.066 10 0 GKAERN O=C(c1ccc(F)cc1)N(Cc1nc2cc(Cl)ccc2o1)Cc1ccccc1 ZINC000023436454 570796818 /nfs/dbraw/zinc/79/68/18/570796818.db2.gz ZIBBPUTZAGVBLC-UHFFFAOYSA-N 0 0 394.833 5.463 10 0 GKAERN NC(=S)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccccc1 ZINC000051330184 570927228 /nfs/dbraw/zinc/92/72/28/570927228.db2.gz CXJOHFAFCORDQQ-DCJGXZHXSA-N 0 0 381.932 5.180 10 0 GKAERN NC(=S)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccccc1 ZINC000051330189 570927384 /nfs/dbraw/zinc/92/73/84/570927384.db2.gz CXJOHFAFCORDQQ-UJFZNGDXSA-N 0 0 381.932 5.180 10 0 GKAERN Clc1ccc(C(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)cc1Cl ZINC000016525327 570927386 /nfs/dbraw/zinc/92/73/86/570927386.db2.gz OXSYRXFNIDMGGP-UHFFFAOYSA-N 0 0 391.301 7.136 10 0 GKAERN CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 ZINC000001531300 571680153 /nfs/dbraw/zinc/68/01/53/571680153.db2.gz KGOOVUKZICPAIZ-FRKPEAEDSA-N 0 0 378.468 6.452 10 0 endogenous,in-man GKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CCc2cc(O)cc(C)c2O1 ZINC000001916008 571681853 /nfs/dbraw/zinc/68/18/53/571681853.db2.gz ODADKLYLWWCHNB-NDZYPVAJSA-N 0 0 396.615 7.984 10 0 endogenous,in-man GKAERN CC(C)c1ccc2c(c1)CC[C@@H]1[C@@]2(C)CCC[C@]1(C)CNC(=O)NC(C)(C)C ZINC000215720759 222574380 /nfs/dbraw/zinc/57/43/80/222574380.db2.gz SFVUBZKBBOIZLG-GPUOULLFSA-N 0 0 384.608 5.918 10 0 GKAERN O=C(c1nc2ccccc2n1Cc1ccc(F)cc1Cl)c1cccc(F)c1 ZINC000015861644 210174870 /nfs/dbraw/zinc/17/48/70/210174870.db2.gz BRGVNRSGEVASST-UHFFFAOYSA-N 0 0 382.797 5.247 10 0 GKAERN O=C(c1ccccc1)c1ccc(CCc2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000015774056 210168628 /nfs/dbraw/zinc/16/86/28/210168628.db2.gz QRRKVKLMPGQQPA-UHFFFAOYSA-N 0 0 390.482 5.934 10 0 GKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)CCC1CCCC1 ZINC000013829498 210093848 /nfs/dbraw/zinc/09/38/48/210093848.db2.gz UOACKFBJUYNSLK-XCVFGXLCSA-N 0 0 396.571 6.131 10 0 GKAERN S=C(Nc1ccccc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000013676247 210077034 /nfs/dbraw/zinc/07/70/34/210077034.db2.gz SYUQZYSPZLUEIG-UHFFFAOYSA-N 0 0 387.335 6.069 10 0 in-vivo GKAERN CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)CC[C@@H](CC)[S@@]3=O)cc1 ZINC000013652282 210075420 /nfs/dbraw/zinc/07/54/20/210075420.db2.gz SLROQSVDLXPWMV-XNMXPVDKSA-N 0 0 382.525 5.256 10 0 GKAERN Cc1cc(C)cc(OCCCCn2c3ccccc3nc2-c2ccccc2F)c1 ZINC000008787542 209802048 /nfs/dbraw/zinc/80/20/48/209802048.db2.gz XRFGRYYUPBNLFO-UHFFFAOYSA-N 0 0 388.486 6.318 10 0 GKAERN CCc1c(C)c(C(=O)N[C@@H](C)c2ccccc2)n(Cc2ccc(F)cc2F)c1C ZINC000006801166 209688165 /nfs/dbraw/zinc/68/81/65/209688165.db2.gz YQDJZQSIMZNVAK-INIZCTEOSA-N 0 0 396.481 5.485 10 0 GKAERN CC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1cccc(C)c1C ZINC000005468180 209597574 /nfs/dbraw/zinc/59/75/74/209597574.db2.gz PIJSRKSSBAZFCO-YLIPHWKJSA-N 0 0 381.519 6.175 10 0 GKAERN CCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(CC)cc1C(C)(C)C ZINC000004227285 209471645 /nfs/dbraw/zinc/47/16/45/209471645.db2.gz HMILOUYMOFFTMV-UHFFFAOYSA-N 0 0 398.543 6.729 10 0 GKAERN Cc1cc(N(Cc2ccc(Cl)cc2)C(=O)c2cc(Cl)nc(Cl)c2)no1 ZINC000004280619 209474698 /nfs/dbraw/zinc/47/46/98/209474698.db2.gz IRXKTWMYSPRCQU-UHFFFAOYSA-N 0 0 396.661 5.185 10 0 GKAERN Cc1sc2nc(-c3ccccc3Cl)n(Cc3cccc(F)c3)c(=O)c2c1C ZINC000003017699 209404817 /nfs/dbraw/zinc/40/48/17/209404817.db2.gz ABHYMNZJJIDPNS-UHFFFAOYSA-N 0 0 398.890 5.583 10 0 GKAERN CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccccc3)cc2)cc1 ZINC000002811309 209388256 /nfs/dbraw/zinc/38/82/56/209388256.db2.gz CFIRTTQWECLCHK-GIJQJNRQSA-N 0 0 398.506 5.888 10 0 GKAERN Cc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)c2ccccc12 ZINC000002752394 209382825 /nfs/dbraw/zinc/38/28/25/209382825.db2.gz FZPHQCLXWOGLCB-UWVJOHFNSA-N 0 0 383.781 5.424 10 0 GKAERN CCCCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(F)cc3)n2)cc1 ZINC000001974568 209343100 /nfs/dbraw/zinc/34/31/00/209343100.db2.gz YZVSCHUWFGVNPC-AWNIVKPZSA-N 0 0 396.487 5.780 10 0 GKAERN CCCOC(=O)c1ccc(Nc2ncnc3sc4c(c32)CC[C@@H](C)C4)cc1 ZINC000001972726 209343172 /nfs/dbraw/zinc/34/31/72/209343172.db2.gz AVYWUWGQKAKQBE-CYBMUJFWSA-N 0 0 381.501 5.127 10 0 GKAERN O=C(Oc1ccc2ccccc2c1Br)c1ccc(Br)o1 ZINC000001507544 209331340 /nfs/dbraw/zinc/33/13/40/209331340.db2.gz RAUMJTSJIAKETE-UHFFFAOYSA-N 0 0 396.034 5.177 10 0 GKAERN C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(Cl)cc1 ZINC000000849835 209272461 /nfs/dbraw/zinc/27/24/61/209272461.db2.gz JTPOQCSQWCOQMK-IERDGZPVSA-N 0 0 391.902 6.324 10 0 GKAERN Cc1cc(CCCCCCCOc2ccc(C3=N[C@H](C(C)C)CO3)cc2)on1 ZINC000027624731 209244949 /nfs/dbraw/zinc/24/49/49/209244949.db2.gz KLHDQXLZRZRIFP-QFIPXVFZSA-N 0 0 384.520 5.356 10 0 GKAERN Cc1ccc(Cn2c(/C=C\c3ccc(Cl)cc3Cl)nc3ccccc32)cc1 ZINC000033716498 209244180 /nfs/dbraw/zinc/24/41/80/209244180.db2.gz JRVVBHMXOWTEBN-QBFSEMIESA-N 0 0 393.317 6.870 10 0 GKAERN Nc1c(-c2ccc(Cl)cc2)cc(-n2ccnc2)cc1-c1ccc(Cl)cc1 ZINC000090487117 209237021 /nfs/dbraw/zinc/23/70/21/209237021.db2.gz LPLPHJQRUAAKBR-UHFFFAOYSA-N 0 0 380.278 6.095 10 0 GKAERN O=C(Cc1ccccc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 ZINC000020977944 209234990 /nfs/dbraw/zinc/23/49/90/209234990.db2.gz IRQCUUVJVYLTAG-UHFFFAOYSA-N 0 0 376.843 5.253 10 0 GKAERN CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](C)c1ccccc1 ZINC000003874192 209228181 /nfs/dbraw/zinc/22/81/81/209228181.db2.gz RWIUTHWKQHRQNP-JHXITMJXSA-N 0 0 383.620 7.677 10 0 in-man GKAERN O=C(/C=C/c1cccc(Cl)c1)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000001909337 212260501 /nfs/dbraw/zinc/26/05/01/212260501.db2.gz BCULWDDGQVQWJG-RUDMXATFSA-N 0 0 375.280 5.769 10 0 GKAERN CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccccc1 ZINC000001953251 212260512 /nfs/dbraw/zinc/26/05/12/212260512.db2.gz HDKUJXXYTJZJJS-UHFFFAOYSA-N 0 0 379.481 5.461 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(Cl)c1 ZINC000001924651 212260228 /nfs/dbraw/zinc/26/02/28/212260228.db2.gz BXLSPYIEYGLJNS-RMKNXTFCSA-N 0 0 380.669 5.153 10 0 GKAERN CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C)c1-c1ccccc1 ZINC000001927532 212259876 /nfs/dbraw/zinc/25/98/76/212259876.db2.gz PQYOJFNFQSMFGP-UHFFFAOYSA-N 0 0 383.444 5.292 10 0 GKAERN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1cccc2ccccc21 ZINC000001925712 212259919 /nfs/dbraw/zinc/25/99/19/212259919.db2.gz IOIUUPBXXOXCJK-OBGWFSINSA-N 0 0 379.459 6.071 10 0 GKAERN CCCCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(C)cc3)n2)cc1 ZINC000001974666 212261907 /nfs/dbraw/zinc/26/19/07/212261907.db2.gz ZATYLQMGHOZXJU-NTEUORMPSA-N 0 0 392.524 5.949 10 0 GKAERN COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000001966400 212260775 /nfs/dbraw/zinc/26/07/75/212260775.db2.gz PLLALIGVZSOWEJ-UHFFFAOYSA-N 0 0 393.508 5.752 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1c(C)cccc1CC ZINC000001918802 212260798 /nfs/dbraw/zinc/26/07/98/212260798.db2.gz ARSFGEUQALPZSY-FMIVXFBMSA-N 0 0 388.305 5.371 10 0 GKAERN CCc1ccc(N2CCN(c3ccc(C)cc3)[C@H]2C(Cl)(Cl)Cl)cc1 ZINC000255977732 209222458 /nfs/dbraw/zinc/22/24/58/209222458.db2.gz HXBVTQDFBNBINV-GOSISDBHSA-N 0 0 383.750 5.580 10 0 GKAERN CCOc1ccc(CNc2ccc(Br)cc2Br)cc1 ZINC000035040549 212244625 /nfs/dbraw/zinc/24/46/25/212244625.db2.gz HFFGTOCLZMFBEJ-UHFFFAOYSA-N 0 0 385.099 5.222 10 0 GKAERN Nc1ccccc1[C@]1(c2ccccc2)N=C(c2ccccc2)c2ccccc2N1 ZINC000169498846 209186005 /nfs/dbraw/zinc/18/60/05/209186005.db2.gz GFSNUTFWRLWHDX-SANMLTNESA-N 0 0 375.475 5.433 10 0 GKAERN Cc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1cccs1 ZINC000000921684 212195433 /nfs/dbraw/zinc/19/54/33/212195433.db2.gz FHGRTXUQIMHZJG-UHFFFAOYSA-N 0 0 384.888 5.143 10 0 GKAERN CCOc1ccccc1NC(=O)N1CCS[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000000699900 212175101 /nfs/dbraw/zinc/17/51/01/212175101.db2.gz MOZHUJZNUKHUTO-KRWDZBQOSA-N 0 0 396.434 5.384 10 0 GKAERN Oc1c(C(c2cccs2)c2ccc3cccnc3c2O)ccc2cccnc21 ZINC000029563646 212158560 /nfs/dbraw/zinc/15/85/60/212158560.db2.gz AEJLZEUYNSNBKZ-UHFFFAOYSA-N 0 0 384.460 5.436 10 0 GKAERN CCCCC(CCCC)(NC(=O)c1ccccc1)[C@@H]1CCN=C1c1ccccc1 ZINC000090425984 212151031 /nfs/dbraw/zinc/15/10/31/212151031.db2.gz AIRNYBSMMXOYTO-HSZRJFAPSA-N 0 0 390.571 6.045 10 0 GKAERN O=c1c2ccccc2nc(-c2ccccc2)n1-c1nc2cc(Cl)ccc2s1 ZINC000103203950 212156893 /nfs/dbraw/zinc/15/68/93/212156893.db2.gz UYDVSPWNXJYSMO-UHFFFAOYSA-N 0 0 389.867 5.316 10 0 GKAERN CCC/C=C1\OC(=O)C2=C1CC[C@@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21 ZINC000014695963 212149400 /nfs/dbraw/zinc/14/94/00/212149400.db2.gz UBBRXVRQZJSDAK-VDOVLEBVSA-N 0 0 380.484 5.127 10 0 endogenous,in-man GKAERN CN1O[C@@H](c2ccc(Cl)cc2)C[C@]1(Cn1ccnc1)c1ccc(Cl)cc1 ZINC000000596854 212142735 /nfs/dbraw/zinc/14/27/35/212142735.db2.gz JQNRGBCRWDMIDS-UXHICEINSA-N 0 0 388.298 5.094 10 0 GKAERN Cc1ccc(N2CCN(c3cccc(Cl)c3)[C@H]2C(Cl)(Cl)Cl)cc1 ZINC000256016763 212140445 /nfs/dbraw/zinc/14/04/45/212140445.db2.gz ZVRGYKBZOCNENP-INIZCTEOSA-N 0 0 390.141 5.671 10 0 GKAERN CCCCCC(=O)[C@@H](CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC ZINC000015149854 212116849 /nfs/dbraw/zinc/11/68/49/212116849.db2.gz SNSPVFCYLPZTRZ-GOSISDBHSA-N 0 0 392.580 6.454 10 0 in-vitro GKAERN CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccccc3OCC)cs2)cc1 ZINC000001974482 203923464 /nfs/dbraw/zinc/92/34/64/203923464.db2.gz YHDIGZLJCNRSNS-SDNWHVSQSA-N 0 0 394.496 5.259 10 0 GKAERN O=C(NC(Cl)=C(Cl)Cl)n1nccc1-c1cc(Cl)sc1Cl ZINC000002570432 203949439 /nfs/dbraw/zinc/94/94/39/203949439.db2.gz ZPTGZMLFMDGFOJ-UHFFFAOYSA-N 0 0 391.494 5.319 10 0 GKAERN O=C(COc1cc(Cl)ccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl ZINC000004316894 204038505 /nfs/dbraw/zinc/03/85/05/204038505.db2.gz VJINQZLQDCKMDF-UHFFFAOYSA-N 0 0 398.595 5.683 10 0 GKAERN CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1 ZINC000003814762 204019274 /nfs/dbraw/zinc/01/92/74/204019274.db2.gz FPZPYMHOAMRFET-UHFFFAOYSA-N 0 0 396.817 5.495 10 0 GKAERN CCCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(C(C)(C)C)cc1 ZINC000004227333 204032853 /nfs/dbraw/zinc/03/28/53/204032853.db2.gz ZFOCOCCPORVZNI-UHFFFAOYSA-N 0 0 384.516 6.557 10 0 GKAERN CCc1ccc(C(=O)NCc2ccc(-c3cccc(OC)c3)c3ccncc23)cc1 ZINC000004752539 204072852 /nfs/dbraw/zinc/07/28/52/204072852.db2.gz SFLWTJDWVKDXGV-UHFFFAOYSA-N 0 0 396.490 5.403 10 0 GKAERN CCCCCc1ccc(C(=O)N2CCS[C@H]2c2ccc3c(c2)OCCO3)cc1 ZINC000005091416 204110756 /nfs/dbraw/zinc/11/07/56/204110756.db2.gz XSBKOUFVPQKEJR-QHCPKHFHSA-N 0 0 397.540 5.078 10 0 GKAERN O=C(c1ccc(Cl)cc1Cl)[C@](Cl)(Cn1ccnc1)c1ccccc1 ZINC000005117393 204112905 /nfs/dbraw/zinc/11/29/05/204112905.db2.gz GKTKUYJTDBCFPL-SFHVURJKSA-N 0 0 379.674 5.207 10 0 GKAERN c1ccc(-c2cc(-c3ccccc3)c(-c3ccncc3)c(-c3ccccc3)c2)cc1 ZINC000005332066 204125531 /nfs/dbraw/zinc/12/55/31/204125531.db2.gz RFRPRQOMAPSHMN-UHFFFAOYSA-N 0 0 383.494 7.750 10 0 GKAERN Cc1ccc([C@H](O)[C@H](c2ccccc2)n2c3ccccc3c3ccccc32)cc1 ZINC000005330864 204126031 /nfs/dbraw/zinc/12/60/31/204126031.db2.gz LCTOPXYLIUVNFL-SVBPBHIXSA-N 0 0 377.487 6.426 10 0 GKAERN CCN(CC)c1ccc(NC(=O)c2sc3cc(OC)ccc3c2Cl)cc1 ZINC000005867374 204154127 /nfs/dbraw/zinc/15/41/27/204154127.db2.gz HDHSCPUJWJYMSX-UHFFFAOYSA-N 0 0 388.920 5.662 10 0 GKAERN COc1ccc(/C=C\C(=O)Nc2nc(-c3cccc4ccccc43)cs2)cc1 ZINC000006008798 204161876 /nfs/dbraw/zinc/16/18/76/204161876.db2.gz MMNQNINMZDVIKB-KAMYIIQDSA-N 0 0 386.476 5.624 10 0 GKAERN CN(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1OC(=O)c1ccccc1 ZINC000005355369 204128763 /nfs/dbraw/zinc/12/87/63/204128763.db2.gz TWDOKTGTAWIUEK-UHFFFAOYSA-N 0 0 387.479 5.480 10 0 GKAERN Cc1c(-c2ccccc2)cc(Cn2nnc3ccccc32)n1Cc1ccccc1 ZINC000005378336 204129272 /nfs/dbraw/zinc/12/92/72/204129272.db2.gz LBKJUTDDOQEFQB-UHFFFAOYSA-N 0 0 378.479 5.305 10 0 GKAERN CC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccc(C)c1C ZINC000005469010 204134306 /nfs/dbraw/zinc/13/43/06/204134306.db2.gz PIJSRKSSBAZFCO-SCYFKSQUSA-N 0 0 381.519 6.175 10 0 GKAERN COc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)cc1Cl ZINC000005526561 204137576 /nfs/dbraw/zinc/13/75/76/204137576.db2.gz GASZMPCTOKACJV-UHFFFAOYSA-N 0 0 375.639 5.308 10 0 GKAERN COc1cc2c(cc1NC(=O)COc1ccc(C)c(C)c1)oc1ccccc12 ZINC000006215742 204171358 /nfs/dbraw/zinc/17/13/58/204171358.db2.gz ROOMXLIIIDGKAJ-UHFFFAOYSA-N 0 0 375.424 5.229 10 0 GKAERN O=C(Nc1ccc(F)c(Cl)c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000006240683 204172702 /nfs/dbraw/zinc/17/27/02/204172702.db2.gz AKXRYXHQZVZDMR-UHFFFAOYSA-N 0 0 384.621 6.298 10 0 GKAERN Cc1sc(NC(=O)Cc2cccc3ccccc32)nc1-c1ccc(F)cc1 ZINC000006375779 204176128 /nfs/dbraw/zinc/17/61/28/204176128.db2.gz WMNRDGLIBBVSNN-UHFFFAOYSA-N 0 0 376.456 5.592 10 0 GKAERN CCCCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C)c(C)c2)c1 ZINC000006739915 204197922 /nfs/dbraw/zinc/19/79/22/204197922.db2.gz ARGTVYRFACHKEU-QFIPXVFZSA-N 0 0 382.529 5.211 10 0 GKAERN C[C@H](Cc1cc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)on1)c1ccccc1 ZINC000012004228 204367540 /nfs/dbraw/zinc/36/75/40/204367540.db2.gz BWDJIJHUEFHHEW-LJQANCHMSA-N 0 0 398.506 5.222 10 0 GKAERN CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)/C=C\c4ccco4)cc3)nc2c1 ZINC000033926925 204969606 /nfs/dbraw/zinc/96/96/06/204969606.db2.gz GXXXVOCPIFTQKL-DVFVSVACSA-N 0 0 386.451 6.253 10 0 GKAERN COc1cccc([C@H]2c3cccn3CCCN2Cc2ccc(F)c(Cl)c2)c1 ZINC000036348358 205012994 /nfs/dbraw/zinc/01/29/94/205012994.db2.gz VAWJLPTWVJILJJ-QFIPXVFZSA-N 0 0 384.882 5.285 10 0 GKAERN Cc1cc(Cl)ccc1O[C@@H](C(=O)c1ccc(Cl)cc1Cl)n1ccnc1 ZINC000039139951 205040265 /nfs/dbraw/zinc/04/02/65/205040265.db2.gz ZPAREOBLEGEKHJ-SFHVURJKSA-N 0 0 395.673 5.612 10 0 GKAERN COc1ccc(/C=C2/C[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]3(C)[C@H]2O)cc1 ZINC000039413620 205042343 /nfs/dbraw/zinc/04/23/43/205042343.db2.gz QSYKESLNHZLITA-JPOGPPHHSA-N 0 0 390.523 5.311 10 0 GKAERN CC(C)(C)c1ccc2c(ccc(O)c2-c2c(O)ccc3cc(C(C)(C)C)ccc32)c1 ZINC000039180702 205040837 /nfs/dbraw/zinc/04/08/37/205040837.db2.gz LTXOHMOBZGIHBF-UHFFFAOYSA-N 0 0 398.546 7.666 10 0 GKAERN Cc1nc(NC(=O)c2ccc(Cl)cc2)sc1Cc1ccc(Cl)cc1 ZINC000036639318 205020529 /nfs/dbraw/zinc/02/05/29/205020529.db2.gz MYAUNJWEWQBSBS-UHFFFAOYSA-N 0 0 377.296 5.601 10 0 GKAERN Cc1nc(NC(=O)c2ccc(F)cc2)sc1Cc1cc(Cl)ccc1Cl ZINC000036639304 205020768 /nfs/dbraw/zinc/02/07/68/205020768.db2.gz NXFQLAQVIJRUEW-UHFFFAOYSA-N 0 0 395.286 5.741 10 0 GKAERN Cc1ccc(Oc2ncnc(Nc3cc(Cl)ccc3Cl)c2N)cc1C ZINC000040778456 205071015 /nfs/dbraw/zinc/07/10/15/205071015.db2.gz SDWQWLNBJNFLFU-UHFFFAOYSA-N 0 0 375.259 5.518 10 0 GKAERN Nc1c(Nc2ccc(Cl)cc2)ncnc1Nc1ccc(Cl)cc1Cl ZINC000040782140 205072155 /nfs/dbraw/zinc/07/21/55/205072155.db2.gz ZNUFXLDKROTLKR-UHFFFAOYSA-N 0 0 380.666 5.506 10 0 GKAERN Cc1cc(Oc2ncnc(Nc3cccc4ncccc43)c2N)cc(C)c1Cl ZINC000040796937 205072611 /nfs/dbraw/zinc/07/26/11/205072611.db2.gz WXOUDUPDIDILSX-UHFFFAOYSA-N 0 0 391.862 5.413 10 0 GKAERN Nc1c(Nc2ccc(F)cc2F)ncnc1Nc1ccc(Cl)cc1Cl ZINC000040783329 205072927 /nfs/dbraw/zinc/07/29/27/205072927.db2.gz QKVOQFNYQDWGQL-UHFFFAOYSA-N 0 0 382.201 5.131 10 0 GKAERN Cc1ccc(Sc2ncnc(Nc3ccc(Cl)cc3Cl)c2N)cc1 ZINC000040783267 205072956 /nfs/dbraw/zinc/07/29/56/205072956.db2.gz GFMBPYBBJGKQBE-UHFFFAOYSA-N 0 0 377.300 5.569 10 0 GKAERN CCCCCOc1ccc(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)cc1 ZINC000040869385 205074830 /nfs/dbraw/zinc/07/48/30/205074830.db2.gz JVOWGZCSBFRFMH-MHWRWJLKSA-N 0 0 397.515 5.705 10 0 GKAERN Clc1ccc2c(c1)nccc2Oc1ccc(I)cc1 ZINC000070134783 205277685 /nfs/dbraw/zinc/27/76/85/205277685.db2.gz JMIMCCCOXFNCNR-UHFFFAOYSA-N 0 0 381.600 5.285 10 0 GKAERN COc1ccc(Nc2nc(Nc3cccc(C(C)=O)c3)nc3ccccc32)cc1 ZINC000072261027 205318766 /nfs/dbraw/zinc/31/87/66/205318766.db2.gz XWPDCUHRQGVMSE-UHFFFAOYSA-N 0 0 384.439 5.328 10 0 GKAERN COc1ccc(CNc2nc(Nc3cccc(OC)c3)nc3ccccc32)cc1 ZINC000072260700 205318845 /nfs/dbraw/zinc/31/88/45/205318845.db2.gz PZCICPKLFRSEBI-UHFFFAOYSA-N 0 0 386.455 5.003 10 0 GKAERN COc1ccc(Nc2nc(Nc3ccc(Cl)cc3C)nc3ccccc32)cc1 ZINC000072261052 205319122 /nfs/dbraw/zinc/31/91/22/205319122.db2.gz RMHMWTGPIHXVAK-UHFFFAOYSA-N 0 0 390.874 6.087 10 0 GKAERN CCOc1ccc(-c2oc(-c3ccc(OCC)c(OC)c3)c(C)c2C)cc1OC ZINC000141556817 205436217 /nfs/dbraw/zinc/43/62/17/205436217.db2.gz FXDSEDUSYJZTAQ-UHFFFAOYSA-N 0 0 396.483 6.045 10 0 GKAERN CC(C)c1nc(CO)n(CC(F)(F)F)c1Sc1cc(Cl)cc(Cl)c1 ZINC000005882273 205682719 /nfs/dbraw/zinc/68/27/19/205682719.db2.gz QWHBPAKDNQRPIK-UHFFFAOYSA-N 0 0 399.265 5.519 10 0 GKAERN CCCn1c(C)c(Br)c2ccnc(NCc3ccc(F)cc3C)c21 ZINC000145583527 205702502 /nfs/dbraw/zinc/70/25/02/205702502.db2.gz VJZFSELPIYFIQS-UHFFFAOYSA-N 0 0 390.300 5.577 10 0 GKAERN CCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000001937142 205810568 /nfs/dbraw/zinc/81/05/68/205810568.db2.gz OLHHCNVZPZWKEX-ONNFQVAWSA-N 0 0 378.255 5.212 10 0 GKAERN Cc1cc(Br)cc(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000096235152 206121345 /nfs/dbraw/zinc/12/13/45/206121345.db2.gz ZWPOGLXSBBJCLK-UHFFFAOYSA-N 0 0 388.092 6.017 10 0 GKAERN CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)Nc1ccc(O)cc1 ZINC000256797473 206151434 /nfs/dbraw/zinc/15/14/34/206151434.db2.gz IJBZOOZRAXHERC-BHVWNTRMSA-N 0 0 395.587 7.476 10 0 GKAERN CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000257530471 206183303 /nfs/dbraw/zinc/18/33/03/206183303.db2.gz RFWTZQAOOLFXAY-UMBJODAVSA-N 0 0 384.560 6.131 10 0 GKAERN CS(=O)(=O)c1cc(C(=C(Cl)Cl)c2ccc(Cl)cc2)ccc1Cl ZINC000006019575 206219217 /nfs/dbraw/zinc/21/92/17/206219217.db2.gz HGEVTAPPAACBMY-UHFFFAOYSA-N 0 0 396.122 5.591 10 0 GKAERN O=C1C[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000255998453 206286067 /nfs/dbraw/zinc/28/60/67/206286067.db2.gz RAERAPYSCWYQAO-PUHATCMVSA-N 0 0 396.317 6.122 10 0 GKAERN O=C(NCCc1nc(Cl)c(Cl)cc1Cl)c1ccccc1C(F)(F)F ZINC000090484243 206298320 /nfs/dbraw/zinc/29/83/20/206298320.db2.gz OZPYUYUCNYWKHA-UHFFFAOYSA-N 0 0 397.611 5.033 10 0 GKAERN O=C1O[C@H](c2ccccc2)CCC2=C1CC(c1ccccc1)(c1ccccc1)O2 ZINC000090662814 206298939 /nfs/dbraw/zinc/29/89/39/206298939.db2.gz ZIVBLRBJKLWCQG-QHCPKHFHSA-N 0 0 382.459 5.683 10 0 GKAERN COc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1OC1CCCC1 ZINC000000605608 206307875 /nfs/dbraw/zinc/30/78/75/206307875.db2.gz IEIYCAUGLWVZTR-UHFFFAOYSA-N 0 0 380.271 5.576 10 0 GKAERN Cc1nc2ccccc2n1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC000000792877 206322037 /nfs/dbraw/zinc/32/20/37/206322037.db2.gz SMTYTAJQNLIFGM-UHFFFAOYSA-N 0 0 398.572 5.952 10 0 GKAERN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)/C=C/c1ccc(F)cc1 ZINC000001925968 206394229 /nfs/dbraw/zinc/39/42/29/206394229.db2.gz FMYBRHZCPSISSP-JLHYYAGUSA-N 0 0 395.455 5.383 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1c(C)cc(C)cc1C ZINC000001918806 206394320 /nfs/dbraw/zinc/39/43/20/206394320.db2.gz XWOJHASRNOFESK-RMKNXTFCSA-N 0 0 388.305 5.425 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1C(C)C ZINC000001918794 206394507 /nfs/dbraw/zinc/39/45/07/206394507.db2.gz WWKHLXICBOLKEI-FMIVXFBMSA-N 0 0 388.305 5.623 10 0 GKAERN CCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccccc3)cs2)cc1 ZINC000001925954 206394727 /nfs/dbraw/zinc/39/47/27/206394727.db2.gz AGVPHWGKSQJDTB-SDNWHVSQSA-N 0 0 378.497 5.641 10 0 GKAERN CC(C)OC(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 ZINC000001937144 206394843 /nfs/dbraw/zinc/39/48/43/206394843.db2.gz WOYOIUTXOQWBDP-ONNFQVAWSA-N 0 0 378.255 5.211 10 0 GKAERN Cc1ccc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(Br)c1 ZINC000001937253 206394880 /nfs/dbraw/zinc/39/48/80/206394880.db2.gz MDBURMCOMYDBBA-QPJJXVBHSA-N 0 0 385.088 5.716 10 0 GKAERN CC(C)Oc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3Cl)n2)cc1 ZINC000001974262 206396158 /nfs/dbraw/zinc/39/61/58/206396158.db2.gz ROZJRHHRHSJHGT-FMIVXFBMSA-N 0 0 398.915 5.903 10 0 GKAERN c1ccc(-c2ccc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nc2)cc1 ZINC000002561377 206421830 /nfs/dbraw/zinc/42/18/30/206421830.db2.gz AJVPAXRHHPAFSY-UHFFFAOYSA-N 0 0 386.458 5.935 10 0 GKAERN CCCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(C(C)C)c(C)c1 ZINC000004227320 206508469 /nfs/dbraw/zinc/50/84/69/206508469.db2.gz BPNSHBVQCXDIEI-UHFFFAOYSA-N 0 0 384.516 6.691 10 0 GKAERN CCCCCCOc1c(OC)cc(C=O)cc1Oc1c(C)cccc1C(C)(C)C ZINC000004227326 206508176 /nfs/dbraw/zinc/50/81/76/206508176.db2.gz ZOIPUXJQJFXQDM-UHFFFAOYSA-N 0 0 398.543 6.865 10 0 GKAERN Cc1nc2ccccc2c2oc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc21 ZINC000004901807 206568331 /nfs/dbraw/zinc/56/83/31/206568331.db2.gz JDBSMWVFDYETLX-UHFFFAOYSA-N 0 0 394.430 6.334 10 0 GKAERN O=C(c1ccc(Br)cc1)N1c2ccccc2Sc2ccccc21 ZINC000005948475 206635268 /nfs/dbraw/zinc/63/52/68/206635268.db2.gz HIHPKBOMPNDAIA-UHFFFAOYSA-N 0 0 382.282 5.892 10 0 in-vivo GKAERN CCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)OCCCC)c2)cc1 ZINC000005951246 206635331 /nfs/dbraw/zinc/63/53/31/206635331.db2.gz IMILHXUZHFRTSS-UHFFFAOYSA-N 0 0 397.515 5.855 10 0 GKAERN O=C(Oc1c(Cl)cc(Cl)c2cccnc21)c1ccccc1Br ZINC000005945901 206635430 /nfs/dbraw/zinc/63/54/30/206635430.db2.gz DOKAJIRCMIBNRB-UHFFFAOYSA-N 0 0 397.055 5.523 10 0 GKAERN O=C(Nc1ccc(F)cc1)c1cccnc1Oc1cccc(C(F)(F)F)c1 ZINC000006092513 206638819 /nfs/dbraw/zinc/63/88/19/206638819.db2.gz AXURHPCMXFGUFF-UHFFFAOYSA-N 0 0 376.309 5.284 10 0 GKAERN Cc1ccc(O[C@H]2N(C(=O)c3ccc(Cl)cc3)c3ccccc3C2(C)C)cc1 ZINC000098177777 211379096 /nfs/dbraw/zinc/37/90/96/211379096.db2.gz WOSHEQAEFXWOSY-HSZRJFAPSA-N 0 0 391.898 5.992 10 0 GKAERN Cc1cc(OCC(=O)Nc2ccc(Br)cc2F)ccc1C(C)C ZINC000006377194 206649424 /nfs/dbraw/zinc/64/94/24/206649424.db2.gz FPHBBHJVTZYDIV-UHFFFAOYSA-N 0 0 380.257 5.038 10 0 GKAERN O=C(CSc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 ZINC000006530040 206653797 /nfs/dbraw/zinc/65/37/97/206653797.db2.gz KRPLWSGCLYGJDL-UHFFFAOYSA-N 0 0 394.883 5.879 10 0 GKAERN CCOC(=O)c1c(C)c(C(C)=O)sc1NC(=O)C=Cc1ccc(C(C)C)cc1 ZINC000096463838 211343277 /nfs/dbraw/zinc/34/32/77/211343277.db2.gz YJANZWGRHCBYCT-XFXZXTDPSA-N 0 0 399.512 5.211 10 0 GKAERN CCCCCC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC(C)C ZINC000096330641 211334584 /nfs/dbraw/zinc/33/45/84/211334584.db2.gz OAQWWRSICWQQSE-RUZDIDTESA-N 0 0 396.700 9.006 10 0 GKAERN O=C(C[C@H](c1ccc(F)cc1)C1CCC1)C[C@H](c1ccc(F)cc1)C1CCC1 ZINC000095933727 211284529 /nfs/dbraw/zinc/28/45/29/211284529.db2.gz VBHVANBMRRPFCD-DQEYMECFSA-N 0 0 382.494 6.782 10 0 GKAERN Brc1ccc(-c2nc3ccccn3c2NCc2ccccc2)cc1 ZINC000095803927 211282766 /nfs/dbraw/zinc/28/27/66/211282766.db2.gz QBROOVUNAPEDMV-UHFFFAOYSA-N 0 0 378.273 5.376 10 0 GKAERN FC(F)(F)[C@H](Cc1ccccc1)S[C@@H](Cc1ccccc1)C(F)(F)F ZINC000095080781 211218219 /nfs/dbraw/zinc/21/82/19/211218219.db2.gz NXHTVNWNTAWWGR-HOTGVXAUSA-N 0 0 378.381 6.067 10 0 GKAERN COc1nccc2nc(-c3ccc(C4OCCO4)cc3)c(-c3ccccc3)cc21 ZINC000090555797 211187835 /nfs/dbraw/zinc/18/78/35/211187835.db2.gz ZXFOGGDVEWDCEZ-UHFFFAOYSA-N 0 0 384.435 5.018 10 0 GKAERN Clc1cccc(Nc2nc3ccccc3c(Nc3ccccc3)n2)c1Cl ZINC000072260358 211083941 /nfs/dbraw/zinc/08/39/41/211083941.db2.gz XMYDCVSGNFJOHW-UHFFFAOYSA-N 0 0 381.266 6.424 10 0 GKAERN CCOC(=O)c1sc2nc(C)nc(Nc3ccc(Cl)c(Cl)c3)c2c1C ZINC000072260952 211083758 /nfs/dbraw/zinc/08/37/58/211083758.db2.gz JJPKKEAOAVKVCW-UHFFFAOYSA-N 0 0 396.299 5.535 10 0 GKAERN COc1ccc(Cl)cc1Nc1nc2ccccc2c(Nc2ccc(C)cc2)n1 ZINC000072260443 211082963 /nfs/dbraw/zinc/08/29/63/211082963.db2.gz LEEWPHVIXYRUNK-UHFFFAOYSA-N 0 0 390.874 6.087 10 0 GKAERN Fc1ccc([C@](Br)(c2ccccc2)C2=CCC(F)(F)C=C2)cc1 ZINC000071609771 211049730 /nfs/dbraw/zinc/04/97/30/211049730.db2.gz VUGSIGWKMHRFKV-LJQANCHMSA-N 0 0 379.219 5.986 10 0 GKAERN CC(C)N1C(=O)[C@@H](Cc2ccc(Br)cc2)S[C@@H]1c1cccs1 ZINC000012274218 206876161 /nfs/dbraw/zinc/87/61/61/206876161.db2.gz PKOGXSCRKYWINO-NVXWUHKLSA-N 0 0 396.375 5.104 10 0 GKAERN CCOc1ccc(NC(=O)c2sc3ccc4ccccc4c3c2Cl)cc1 ZINC000040838368 210797018 /nfs/dbraw/zinc/79/70/18/210797018.db2.gz DRISMIRCMATRLU-UHFFFAOYSA-N 0 0 381.884 6.359 10 0 GKAERN Cc1cc(Oc2ncnc(Nc3cccc(Cl)c3Cl)c2N)ccc1Cl ZINC000040778742 210795504 /nfs/dbraw/zinc/79/55/04/210795504.db2.gz XFLBQENPJCQLJK-UHFFFAOYSA-N 0 0 395.677 5.863 10 0 GKAERN COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)cc1C ZINC000015065812 207042263 /nfs/dbraw/zinc/04/22/63/207042263.db2.gz BDORDMBSHXKZKL-QHCPKHFHSA-N 0 0 389.524 5.089 10 0 GKAERN COc1ccc(C(C)(C)COCc2cccc(Oc3ccc(F)cc3)c2)cc1 ZINC000033884449 210653481 /nfs/dbraw/zinc/65/34/81/210653481.db2.gz RBNLRYHTOMQUJX-UHFFFAOYSA-N 0 0 380.459 6.121 10 0 GKAERN 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)CC1 ZINC000022066010 207246672 /nfs/dbraw/zinc/24/66/72/207246672.db2.gz XQFJZHAVTPYDIQ-LOHZHOGJSA-N 0 0 396.659 7.641 10 0 in-vitro GKAERN Clc1ccc([C@H](NCc2ccc(Br)s2)c2ccco2)s1 ZINC000038018262 207257030 /nfs/dbraw/zinc/25/70/30/207257030.db2.gz CQOJEYFAVXSFGI-CQSZACIVSA-N 0 0 388.739 5.698 10 0 GKAERN O=C(NCCOc1ccccc1)c1sc2ccc3ccccc3c2c1Cl ZINC000023435358 207278266 /nfs/dbraw/zinc/27/82/66/207278266.db2.gz PVSQEKOEDXCZHI-UHFFFAOYSA-N 0 0 381.884 5.517 10 0 GKAERN O=C1[C@H](C/C=C/c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 ZINC000028022393 207334753 /nfs/dbraw/zinc/33/47/53/207334753.db2.gz AZSOQJYDGATDAP-NVAVVYFISA-N 0 0 391.417 5.478 10 0 GKAERN Cc1cc(C)c(Sc2cn(C)c(=O)c(Nc3ccc(Cl)cc3)n2)c(C)c1 ZINC000028114213 207334826 /nfs/dbraw/zinc/33/48/26/207334826.db2.gz BNKUGDMCHNYPOC-UHFFFAOYSA-N 0 0 385.920 5.254 10 0 GKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C ZINC000030726205 207373571 /nfs/dbraw/zinc/37/35/71/207373571.db2.gz ILYCWAKSDCYMBB-HKGOUOJBSA-N 0 0 398.675 7.721 10 0 in-vitro GKAERN Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N[C@H](C)c1ccc2ccccc2c1 ZINC000030398018 210554362 /nfs/dbraw/zinc/55/43/62/210554362.db2.gz JAXYMHDSSGEYFI-OAHLLOKOSA-N 0 0 394.540 5.685 10 0 GKAERN COc1ccc(/C=C\C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1OC ZINC000033593530 207461233 /nfs/dbraw/zinc/46/12/33/207461233.db2.gz JDMBEYGYWIZYIG-UVTDQMKNSA-N 0 0 396.527 5.918 10 0 GKAERN Cc1nc(NC(=O)c2ccccc2Cl)sc1Cc1cccc(Cl)c1 ZINC000036639247 207535720 /nfs/dbraw/zinc/53/57/20/207535720.db2.gz MKRSDIBXPCCDBP-UHFFFAOYSA-N 0 0 377.296 5.601 10 0 GKAERN Cc1cc(Oc2cccc(C(C)C)c2)nc(SCc2cc(F)ccc2F)n1 ZINC000037510425 207544119 /nfs/dbraw/zinc/54/41/19/207544119.db2.gz MXYYHQZIASMPMU-UHFFFAOYSA-N 0 0 386.467 6.271 10 0 GKAERN CC[C@H](C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Br)n1 ZINC000039134221 207564980 /nfs/dbraw/zinc/56/49/80/207564980.db2.gz HNFKCASGCPCTGN-AWEZNQCLSA-N 0 0 397.316 5.535 10 0 GKAERN Nc1c(Nc2ccc(F)cc2F)ncnc1Nc1cc(Cl)ccc1Cl ZINC000040778389 207608582 /nfs/dbraw/zinc/60/85/82/207608582.db2.gz ZNCRUJKCIFOQNF-UHFFFAOYSA-N 0 0 382.201 5.131 10 0 GKAERN COc1ccc(C)cc1NC(=O)c1sc2ccc3ccccc3c2c1Cl ZINC000040838358 207612199 /nfs/dbraw/zinc/61/21/99/207612199.db2.gz KCBNHHOJTUPXIV-UHFFFAOYSA-N 0 0 381.884 6.277 10 0 GKAERN CC(C)NC(=O)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1 ZINC000064669409 207808198 /nfs/dbraw/zinc/80/81/98/207808198.db2.gz KDGFHJKDFYYIRG-UHFFFAOYSA-N 0 0 381.451 5.203 10 0 GKAERN Fc1cc(Br)ccc1CSc1ccc(Br)cc1 ZINC000070132300 207930473 /nfs/dbraw/zinc/93/04/73/207930473.db2.gz RGONWBWDANKWIZ-UHFFFAOYSA-N 0 0 376.088 5.643 10 0 GKAERN CC(C)(C)OC(=O)N1CCCC[C@H]1CSc1nc2ccccc2nc1Cl ZINC000085332675 208100608 /nfs/dbraw/zinc/10/06/08/208100608.db2.gz MPVLLOJFOYICHA-ZDUSSCGKSA-N 0 0 393.940 5.165 10 0 GKAERN CC(C)(c1ccc(OC#N)cc1)c1cccc(C(C)(C)c2ccc(OC#N)cc2)c1 ZINC000087492681 208102946 /nfs/dbraw/zinc/10/29/46/208102946.db2.gz QODYBLNVIHQJIW-UHFFFAOYSA-N 0 0 396.490 6.058 10 0 GKAERN Cc1nc2nc(-c3ccccc3)sc2c(-c2ccccc2)c1-c1ccccc1 ZINC000089229715 208104870 /nfs/dbraw/zinc/10/48/70/208104870.db2.gz ILGXHYMSVXFBQN-UHFFFAOYSA-N 0 0 378.500 7.001 10 0 GKAERN O=C(/C=C\c1cccc2ccccc12)Nc1ccc(Cl)cc1C(F)(F)F ZINC000096437800 208316335 /nfs/dbraw/zinc/31/63/35/208316335.db2.gz LVOJWTSPQNBBEH-FLIBITNWSA-N 0 0 375.777 6.164 10 0 GKAERN Cc1ccc(COc2ccc(Cl)cc2C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000020875159 210365596 /nfs/dbraw/zinc/36/55/96/210365596.db2.gz IOEHWWLWYCILQU-UHFFFAOYSA-N 0 0 395.886 5.215 10 0 GKAERN Cc1c(Br)sc2sc(-c3n[nH]cc3Br)c(C)c12 ZINC000004277624 220700111 /nfs/dbraw/zinc/70/01/11/220700111.db2.gz CNJQLVGPXUQVDC-UHFFFAOYSA-N 0 0 392.141 5.495 10 0 GKAERN CC[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1cccc(C)c1C ZINC000005469025 220874347 /nfs/dbraw/zinc/87/43/47/220874347.db2.gz PIJSRKSSBAZFCO-BXXCVAGRSA-N 0 0 381.519 6.175 10 0 GKAERN CC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccc1OC ZINC000005468184 220874823 /nfs/dbraw/zinc/87/48/23/220874823.db2.gz DBAHSRSGKLEKNI-ILTGPJPNSA-N 0 0 383.491 5.567 10 0 GKAERN CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCCCC(=O)NCCO ZINC000005510378 220877660 /nfs/dbraw/zinc/87/76/60/220877660.db2.gz FMVHVRYFQIXOAF-BJCBFJDFSA-N 0 0 375.597 6.021 10 0 GKAERN O=C(Nc1nc(-c2cccc(Br)c2)cs1)c1ccc(Cl)cc1 ZINC000006220464 220925102 /nfs/dbraw/zinc/92/51/02/220925102.db2.gz KDKYZUUQMGQDHE-UHFFFAOYSA-N 0 0 393.693 5.478 10 0 GKAERN CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCCCC(=O)NCCO ZINC000256086983 209045458 /nfs/dbraw/zinc/04/54/58/209045458.db2.gz FMVHVRYFQIXOAF-BHVWNTRMSA-N 0 0 375.597 6.021 10 0 GKAERN Cc1cccc(C)c1OCCCCn1c2ccccc2nc1-c1ccccc1F ZINC000008787534 221060029 /nfs/dbraw/zinc/06/00/29/221060029.db2.gz TVDDAMIHZIRGSF-UHFFFAOYSA-N 0 0 388.486 6.318 10 0 GKAERN O=C(Nc1cccc(Cl)c1)c1ccc(C[S@@](=O)c2ccc(Cl)cc2)o1 ZINC000009115644 221070467 /nfs/dbraw/zinc/07/04/67/221070467.db2.gz GRQVESIPFTXQAA-VWLOTQADSA-N 0 0 394.279 5.147 10 0 GKAERN CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccnc2)cc1 ZINC000011874451 221134862 /nfs/dbraw/zinc/13/48/62/221134862.db2.gz VQVPCPZZRNLPCT-RUZDIDTESA-N 0 0 383.495 5.109 10 0 GKAERN COc1ccc(-c2nc(CN3CCC(Oc4ccc(C)cc4)CC3)c(C)o2)cc1 ZINC000012001906 221142644 /nfs/dbraw/zinc/14/26/44/221142644.db2.gz BFGSDWNEVTUEHA-UHFFFAOYSA-N 0 0 392.499 5.010 10 0 GKAERN Fc1ccc(-c2csc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)cc1 ZINC000012126694 221156577 /nfs/dbraw/zinc/15/65/77/221156577.db2.gz OKCXHCBOIIICGP-UHFFFAOYSA-N 0 0 390.270 6.548 10 0 GKAERN CCc1ccc(-c2csc3ncnc(Nc4ccc(C)c(Cl)c4)c23)cc1 ZINC000012130737 221157306 /nfs/dbraw/zinc/15/73/06/221157306.db2.gz PVBZRPCVJVUTNV-UHFFFAOYSA-N 0 0 379.916 6.626 10 0 GKAERN COc1ccc(CN(C(=O)c2ccc(F)cc2)C2CCCC2)cc1OC(C)C ZINC000012329566 221182656 /nfs/dbraw/zinc/18/26/56/221182656.db2.gz ZNFZJHPFDUEHIO-UHFFFAOYSA-N 0 0 385.479 5.207 10 0 GKAERN Cc1ccc(NC(=S)NC(=O)C=Cc2cccc3ccccc23)cc1Cl ZINC000012403296 221188838 /nfs/dbraw/zinc/18/88/38/221188838.db2.gz INCKYDUOSUDTRW-ZRDIBKRKSA-N 0 0 380.900 5.328 10 0 GKAERN CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CC2=CCCCC2)CC1 ZINC000012706055 221219526 /nfs/dbraw/zinc/21/95/26/221219526.db2.gz WVUBEAIMGWRDFT-UHFFFAOYSA-N 0 0 397.559 5.072 10 0 GKAERN CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)CC1 ZINC000016343334 221360726 /nfs/dbraw/zinc/36/07/26/221360726.db2.gz YUGCAAVRZWBXEQ-WHTXLNIXSA-N 0 0 384.648 7.619 10 0 endogenous,in-man GKAERN O=C(Nc1c(Cl)cc(Br)cc1Cl)c1cccnc1Cl ZINC000020303950 221482062 /nfs/dbraw/zinc/48/20/62/221482062.db2.gz WRQKSPIOZLOMMA-UHFFFAOYSA-N 0 0 380.456 5.057 10 0 GKAERN Cc1cccc(SCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)c1 ZINC000023306150 221590901 /nfs/dbraw/zinc/59/09/01/221590901.db2.gz GDPAGWMHERMDPB-UHFFFAOYSA-N 0 0 380.365 6.641 10 0 GKAERN Cc1ccc(SCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)c(C)c1 ZINC000023314925 221591889 /nfs/dbraw/zinc/59/18/89/221591889.db2.gz RJYMYVDYXYQRIM-UHFFFAOYSA-N 0 0 394.392 6.950 10 0 GKAERN Cc1ccc(-c2nc(N3CCCCC3)sc2C(=O)Nc2ccccc2)cc1 ZINC000036293482 221849298 /nfs/dbraw/zinc/84/92/98/221849298.db2.gz QBQYYNZAJOOHNJ-UHFFFAOYSA-N 0 0 377.513 5.361 10 0 GKAERN Nc1c(Nc2ccccc2Cl)ncnc1Nc1ccc(Cl)cc1Cl ZINC000040781290 221929859 /nfs/dbraw/zinc/92/98/59/221929859.db2.gz PMXWTFBNQMLKQF-UHFFFAOYSA-N 0 0 380.666 5.506 10 0 GKAERN Clc1ccc(Nc2nc3ccccc3c(Nc3ccccc3)n2)c(Cl)c1 ZINC000072260359 222218719 /nfs/dbraw/zinc/21/87/19/222218719.db2.gz QYWPZXAHGRTMQG-UHFFFAOYSA-N 0 0 381.266 6.424 10 0 GKAERN COc1ccc(CNc2nc(Nc3cc(C)ccc3O)nc3ccccc32)cc1 ZINC000072260725 222218916 /nfs/dbraw/zinc/21/89/16/222218916.db2.gz WUPSMYATZUAXDA-UHFFFAOYSA-N 0 0 386.455 5.008 10 0 GKAERN Brc1cccc(-c2nc(-c3ccccc3Br)cs2)c1 ZINC000095081719 222329111 /nfs/dbraw/zinc/32/91/11/222329111.db2.gz FVRUJPCVROXZHC-UHFFFAOYSA-N 0 0 395.119 6.002 10 0 GKAERN COc1ccc([C@@H]2NCc3ccccc3NC2=NC(C)(C)CC(C)(C)C)cc1 ZINC000075567254 222273278 /nfs/dbraw/zinc/27/32/78/222273278.db2.gz VSEXEHKEADYGSZ-NRFANRHFSA-N 0 0 379.548 5.374 10 0 GKAERN Clc1ncnc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12 ZINC000095835554 222361636 /nfs/dbraw/zinc/36/16/36/222361636.db2.gz VMNMVHBYMAMEHO-UHFFFAOYSA-N 0 0 376.843 5.441 10 0 GKAERN CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)Nc1cccc(O)c1 ZINC000306147508 528093700 /nfs/dbraw/zinc/09/37/00/528093700.db2.gz ZWSMMQKRRVRXBA-LIJGZOPESA-N 0 0 395.587 7.476 10 0 GKAERN CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000255004332 528707704 /nfs/dbraw/zinc/70/77/04/528707704.db2.gz YZXZAUAIVAZWFN-KKFDQILXSA-N 0 0 394.596 5.775 10 0 GKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@H]32)C1 ZINC000004172315 560197258 /nfs/dbraw/zinc/19/72/58/560197258.db2.gz UVIQSJCZCSLXRZ-HCWFNAMGSA-N 0 0 391.555 5.969 10 0 in-vitro GKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000013548558 560219697 /nfs/dbraw/zinc/21/96/97/560219697.db2.gz FLRPNSKUGCVRRB-IINKENNYSA-N 0 0 384.648 7.597 10 0 in-vitro GKAERN CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](C)c1ccccc1 ZINC000011616149 570210333 /nfs/dbraw/zinc/21/03/33/570210333.db2.gz RWIUTHWKQHRQNP-CHCSOGFJSA-N 0 0 383.620 7.677 10 0 in-man GKAERN COc1ccc(CN(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000020248587 570250268 /nfs/dbraw/zinc/25/02/68/570250268.db2.gz PJEAGFCCGCIHKP-UHFFFAOYSA-N 0 0 380.875 5.583 10 0 GKAERN CCOc1ccc2nc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)sc2c1 ZINC000001500881 570250804 /nfs/dbraw/zinc/25/08/04/570250804.db2.gz KLDLUINKPIBCQH-XBXARRHUSA-N 0 0 393.295 5.654 10 0 GKAERN Cc1cccc(Br)c1NC(=O)/C=C/c1ccc(-c2ccccc2)s1 ZINC000048534229 570250842 /nfs/dbraw/zinc/25/08/42/570250842.db2.gz SCUJGMGBEGRQNM-ACCUITESSA-N 0 0 398.325 6.138 10 0 GKAERN COc1ccc(CNC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000048545239 570251410 /nfs/dbraw/zinc/25/14/10/570251410.db2.gz ZQXNADABSQWMDJ-UHFFFAOYSA-N 0 0 376.239 5.192 10 0 GKAERN COc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccccc2)c1OC ZINC000020274602 570251347 /nfs/dbraw/zinc/25/13/47/570251347.db2.gz SWFUZMADNWJMCV-UHFFFAOYSA-N 0 0 392.524 5.103 10 0 GKAERN Cc1cccc(NC(=S)N(Cc2ccccc2F)C[C@H]2CCCO2)c1Cl ZINC000020418067 570254583 /nfs/dbraw/zinc/25/45/83/570254583.db2.gz OBPIGOVJHKFOAX-MRXNPFEDSA-N 0 0 392.927 5.166 10 0 GKAERN Cc1cc(C(=O)SCc2ccccc2)nn1Cc1c(Cl)cccc1Cl ZINC000001324180 570260530 /nfs/dbraw/zinc/26/05/30/570260530.db2.gz GUPKOAXVNHOPEP-UHFFFAOYSA-N 0 0 391.323 5.620 10 0 GKAERN CCOc1ccccc1NC(=O)N1CCc2ccccc2[C@H]1c1ccc(F)cc1 ZINC000023324469 570288229 /nfs/dbraw/zinc/28/82/29/570288229.db2.gz ZTSXKNUWOYQJMO-HSZRJFAPSA-N 0 0 390.458 5.404 10 0 GKAERN CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c1cc(C)c1ccccc12 ZINC000000638874 570341070 /nfs/dbraw/zinc/34/10/70/570341070.db2.gz BSBPYWIDEALMOX-UHFFFAOYSA-N 0 0 391.854 5.462 10 0 GKAERN CC(=O)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@]12C ZINC000118912644 570366371 /nfs/dbraw/zinc/36/63/71/570366371.db2.gz NYJPQNDSCIEILZ-KZEXSAFZSA-N 0 0 386.620 6.322 10 0 GKAERN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@]12N=NC[C@H]2c1ccc(Cl)cc1 ZINC000004343401 570369699 /nfs/dbraw/zinc/36/96/99/570369699.db2.gz OAQHVOFDSXZHLQ-AJSBUHFISA-N 0 0 388.854 5.645 10 0 GKAERN CN(C)c1ccc(Oc2ccc3c(c2)CC[C@@H]2[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]32)cc1 ZINC000004347809 570369944 /nfs/dbraw/zinc/36/99/44/570369944.db2.gz ULYOBMCBSNBRSQ-JAYJDBRPSA-N 0 0 389.539 5.970 10 0 GKAERN Cc1ccc(/C=C/C(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)o1 ZINC000004757653 570404106 /nfs/dbraw/zinc/40/41/06/570404106.db2.gz UKDLTCGVEQYVSF-VQHVLOKHSA-N 0 0 389.499 5.333 10 0 GKAERN Cc1c(C(=O)NCCC2=CCCCC2)oc2ccc3c(c12)C(=O)CC(C)(C)O3 ZINC000005135603 570424487 /nfs/dbraw/zinc/42/44/87/570424487.db2.gz FCFJWTXOWGNNKC-UHFFFAOYSA-N 0 0 381.472 5.105 10 0 GKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000026522176 570426339 /nfs/dbraw/zinc/42/63/39/570426339.db2.gz GVUBMHPQHYDFDE-FPMJCIIYSA-N 0 0 382.588 6.913 10 0 GKAERN Cc1cc(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)c1O ZINC000005793003 570456899 /nfs/dbraw/zinc/45/68/99/570456899.db2.gz VTRNJEGGXWGVNN-UHFFFAOYSA-N 0 0 376.584 6.636 10 0 GKAERN CCOc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2ccc(CC)cc2)cc1 ZINC000035818736 570457586 /nfs/dbraw/zinc/45/75/86/570457586.db2.gz QBBYECCMDWGVAR-HSZRJFAPSA-N 0 0 389.499 5.086 10 0 GKAERN CC(C)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000005977228 570463345 /nfs/dbraw/zinc/46/33/45/570463345.db2.gz NUSJJVUVTNFLBS-JTHBVZDNSA-N 0 0 376.887 6.019 10 0 GKAERN Cc1c(Cl)cccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000006184657 570471524 /nfs/dbraw/zinc/47/15/24/570471524.db2.gz QNRFYVGISDFRQQ-UHFFFAOYSA-N 0 0 380.658 6.468 10 0 GKAERN O=S(=O)(c1ccccc1Cl)N(Cc1ccccc1F)c1cccc(F)c1 ZINC000036247602 570561550 /nfs/dbraw/zinc/56/15/50/570561550.db2.gz OGSPWRZCBAOPPE-UHFFFAOYSA-N 0 0 393.842 5.014 10 0 GKAERN C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000049494480 570663715 /nfs/dbraw/zinc/66/37/15/570663715.db2.gz SSDCUWAYRHKOEL-AHPQBHDNSA-N 0 0 398.587 6.028 10 0 GKAERN C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000049494483 570663936 /nfs/dbraw/zinc/66/39/36/570663936.db2.gz SSDCUWAYRHKOEL-KVOFEVOMSA-N 0 0 398.587 6.028 10 0 GKAERN CN(C)c1ccc(Oc2ccc3c(c2)CC[C@H]2[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)cc1 ZINC000013466818 570755274 /nfs/dbraw/zinc/75/52/74/570755274.db2.gz ULYOBMCBSNBRSQ-UHCVVMIDSA-N 0 0 389.539 5.970 10 0 GKAERN CC(C)(C)[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cc2ccccc2[nH]c1=O ZINC000012474477 570821008 /nfs/dbraw/zinc/82/10/08/570821008.db2.gz GEFLFDPSNQLRGR-HSZRJFAPSA-N 0 0 385.511 5.155 10 0 GKAERN Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000012561678 570866206 /nfs/dbraw/zinc/86/62/06/570866206.db2.gz ZZFCNRVCWGFQSO-BWKNWUBXSA-N 0 0 398.462 5.009 10 0 GKAERN CCOC(=O)c1ccc(NC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 ZINC000020168943 570942539 /nfs/dbraw/zinc/94/25/39/570942539.db2.gz GYXKHORJEDYMBH-UHFFFAOYSA-N 0 0 388.467 5.098 10 0 GKAERN Cc1[nH]c2c(sc(C)c2C(=O)Nc2ccc(C)cc2Br)c1C ZINC000033280481 570954370 /nfs/dbraw/zinc/95/43/70/570954370.db2.gz FAKXVZICPBHCCC-UHFFFAOYSA-N 0 0 377.307 5.478 10 0 GKAERN Clc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)cc1Cl ZINC000019322466 570974367 /nfs/dbraw/zinc/97/43/67/570974367.db2.gz HIUQZTIRUNBRGS-UHFFFAOYSA-N 0 0 397.349 6.010 10 0 GKAERN Fc1ccc(CNc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000085347558 570975389 /nfs/dbraw/zinc/97/53/89/570975389.db2.gz AHFGOJDAPCGPOC-UHFFFAOYSA-N 0 0 397.763 5.039 10 0 GKAERN CC(C)Cn1c2c(-c3ccc(F)cc3)sc(=S)n2c2ccccc2c1=O ZINC000004911168 571010338 /nfs/dbraw/zinc/01/03/38/571010338.db2.gz UCZHBTQJPWYMRX-UHFFFAOYSA-N 0 0 384.501 5.507 10 0 GKAERN C[C@]12CC[C@@H]([C@H]3COC(=O)C3)[C@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)C(=O)CC[C@]12C ZINC000072127826 571029215 /nfs/dbraw/zinc/02/92/15/571029215.db2.gz BWKLKUMHNBYPDA-APSMHXCZSA-N 0 0 398.587 5.724 10 0 biogenic GKAERN 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@@H]1CC3 ZINC000003869492 574412064 /nfs/dbraw/zinc/41/20/64/574412064.db2.gz QETLKNDKQOXZRP-XTGBIJOFSA-N 0 0 386.664 7.533 10 0 endogenous,in-man GKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004096422 574412180 /nfs/dbraw/zinc/41/21/80/574412180.db2.gz OWKGVPXWOHLTSL-LIUJFMQASA-N 0 0 398.675 7.843 10 0 endogenous,in-man GKAERN Cc1ccc(C(=O)OCc2oc(Cl)cc2OC(=O)[C@@H]2C=C[C@H](C)CC2)cc1 ZINC000215806706 222574197 /nfs/dbraw/zinc/57/41/97/222574197.db2.gz BOPQXPSQOQZHQX-GOEBONIOSA-N 0 0 388.847 5.106 10 0 GKAERN O=CNC[C@H](OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000504385925 231315234 /nfs/dbraw/zinc/31/52/34/231315234.db2.gz FNCVZCLFBSGWSC-INIZCTEOSA-N 0 0 393.097 5.304 10 0 GKAERN COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1cccs1)C2 ZINC000014988126 210141477 /nfs/dbraw/zinc/14/14/77/210141477.db2.gz WTFNFIJZQLOHLM-UHFFFAOYSA-N 0 0 397.565 5.540 10 0 GKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2OC(=O)C1CCCCC1 ZINC000256423337 222745941 /nfs/dbraw/zinc/74/59/41/222745941.db2.gz IVRCALGRJCHPRV-TZCXNXGPSA-N 0 0 382.544 5.740 10 0 GKAERN CCCOC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)cc1 ZINC000005952079 209624392 /nfs/dbraw/zinc/62/43/92/209624392.db2.gz HYJNDAAAHPUHTA-UHFFFAOYSA-N 0 0 386.662 5.466 10 0 GKAERN CCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OCCC)cc2)cc1 ZINC000005951220 209624129 /nfs/dbraw/zinc/62/41/29/209624129.db2.gz LJVLCFOXDKOZPG-UHFFFAOYSA-N 0 0 383.488 5.465 10 0 GKAERN CC(C)=CCc1c(O)c2c(cc1[C@@H]1CCc3ccc(O)cc3O1)C=CC(C)(C)O2 ZINC000005854490 209618046 /nfs/dbraw/zinc/61/80/46/209618046.db2.gz QSCBHDIGHKHWKC-NRFANRHFSA-N 0 0 392.495 5.857 10 0 biogenic,in-vitro GKAERN O=C(Nc1nc2cc3c(cc2s1)OCO3)c1sc2ccccc2c1Cl ZINC000004348461 209481321 /nfs/dbraw/zinc/48/13/21/209481321.db2.gz QUATZPZSRUBIOR-UHFFFAOYSA-N 0 0 388.857 5.145 10 0 GKAERN Nc1c(C(=O)Nc2cccc(Cl)c2)sc(=S)n1CCc1ccccc1 ZINC000003632875 209451428 /nfs/dbraw/zinc/45/14/28/209451428.db2.gz UBYOHRUJMGVAEG-UHFFFAOYSA-N 0 0 389.933 5.010 10 0 GKAERN COc1ccc([C@H]2CC(c3ccc(C)cc3)=Nc3nc4ccccc4n32)cc1OC ZINC000002914927 209396829 /nfs/dbraw/zinc/39/68/29/209396829.db2.gz LQWZLDJUSNIGTK-JOCHJYFZSA-N 0 0 397.478 5.418 10 0 GKAERN Clc1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc(Cl)n1 ZINC000002383516 209360454 /nfs/dbraw/zinc/36/04/54/209360454.db2.gz GXEOOYHBYZQPKP-UHFFFAOYSA-N 0 0 376.095 6.486 10 0 GKAERN O=C(Nc1ccccc1)C(Cl)(Cl)SNc1cccc(Cl)c1Cl ZINC000002161157 209348522 /nfs/dbraw/zinc/34/85/22/209348522.db2.gz NWSIVTOQHDPFEN-UHFFFAOYSA-N 0 0 396.126 5.824 10 0 GKAERN CCOC(=O)c1c(NC(=O)CC(C)(C)C)sc(C)c1-c1ccc(Cl)cc1 ZINC000001980147 209344065 /nfs/dbraw/zinc/34/40/65/209344065.db2.gz GJTXXSIGBKLMAE-UHFFFAOYSA-N 0 0 393.936 5.928 10 0 GKAERN CCOc1ccccc1C(=O)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC ZINC000001973926 209343533 /nfs/dbraw/zinc/34/35/33/209343533.db2.gz PPYVBUAVGVNTGS-UHFFFAOYSA-N 0 0 395.480 5.161 10 0 GKAERN CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(OCC)cc3)cs2)cc1 ZINC000001966470 209343630 /nfs/dbraw/zinc/34/36/30/209343630.db2.gz ARTMEZXXHSDZNU-VGOFMYFVSA-N 0 0 394.496 5.259 10 0 GKAERN CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cccc(F)c1 ZINC000001921934 209342676 /nfs/dbraw/zinc/34/26/76/209342676.db2.gz TVXUXZSONGJKSJ-UHFFFAOYSA-N 0 0 397.471 5.600 10 0 GKAERN Cc1nn(C(=O)Nc2ccccc2)c(C)c1Cc1csc2ccc(Cl)cc12 ZINC000001040611 209292296 /nfs/dbraw/zinc/29/22/96/209292296.db2.gz CCSNJBUATSWARO-UHFFFAOYSA-N 0 0 395.915 6.039 10 0 GKAERN Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000000855728 209272619 /nfs/dbraw/zinc/27/26/19/209272619.db2.gz NXWRCCJWXZTNQG-UHFFFAOYSA-N 0 0 398.384 5.518 10 0 GKAERN Clc1ccc(OC2CN(C(c3ccccc3)c3ccccc3)C2)cc1Cl ZINC000034440783 209245435 /nfs/dbraw/zinc/24/54/35/209245435.db2.gz BIUASSFHSZWTPJ-UHFFFAOYSA-N 0 0 384.306 5.846 10 0 GKAERN CN(C)c1ccc2nc(-c3ccccc3-c3nc4ccc(N(C)C)cc4o3)oc2c1 ZINC000090502041 209238377 /nfs/dbraw/zinc/23/83/77/209238377.db2.gz UDZLOQMXRXMZBG-UHFFFAOYSA-N 0 0 398.466 5.435 10 0 GKAERN O=C(Nc1ccccc1-c1ccc(Cl)cn1)c1ccccc1C(F)(F)F ZINC000090488086 209238686 /nfs/dbraw/zinc/23/86/86/209238686.db2.gz MPBWAFBJHNCCRT-UHFFFAOYSA-N 0 0 376.765 5.673 10 0 GKAERN NC(=O)c1cccc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc21 ZINC000090585674 209237146 /nfs/dbraw/zinc/23/71/46/209237146.db2.gz OJYSPWLDDDZCIT-UHFFFAOYSA-N 0 0 384.279 5.038 10 0 GKAERN c1nc2c(NCc3cccnc3)nc(-c3ccccc3)cn2c1-c1ccccc1 ZINC000003820156 209228918 /nfs/dbraw/zinc/22/89/18/209228918.db2.gz COCDFSCUWXTICY-UHFFFAOYSA-N 0 0 377.451 5.070 10 0 GKAERN COC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000001945690 212260578 /nfs/dbraw/zinc/26/05/78/212260578.db2.gz FZFFYEGMTCCBRC-MRXNPFEDSA-N 0 0 399.556 5.257 10 0 GKAERN C[C@@H]1CCc2c(sc3[nH]c(SCc4ccc(Cl)cc4)nc(=O)c23)C1 ZINC000001973079 212260408 /nfs/dbraw/zinc/26/04/08/212260408.db2.gz QKMHMRDAAXXUTD-SNVBAGLBSA-N 0 0 376.934 5.055 10 0 GKAERN CCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC ZINC000001940568 212260520 /nfs/dbraw/zinc/26/05/20/212260520.db2.gz LNAYXYYCHYZAQJ-UXBLZVDNSA-N 0 0 380.271 5.443 10 0 GKAERN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000001925902 212260176 /nfs/dbraw/zinc/26/01/76/212260176.db2.gz XYJMLBRDBGBVGV-SDNWHVSQSA-N 0 0 397.396 5.936 10 0 GKAERN CCCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 ZINC000001925862 212259710 /nfs/dbraw/zinc/25/97/10/212259710.db2.gz RHRMKLMWHFXPMC-NTEUORMPSA-N 0 0 392.524 5.949 10 0 GKAERN O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(OCc2ccccc2)cc1 ZINC000001937110 212259768 /nfs/dbraw/zinc/25/97/68/212259768.db2.gz GAQVQMNOIMJUOB-NTUHNPAUSA-N 0 0 398.289 6.224 10 0 GKAERN CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(CC)cc3)cs2)cc1 ZINC000001974484 212261968 /nfs/dbraw/zinc/26/19/68/212261968.db2.gz DBVHDZPKKTVTAU-NTEUORMPSA-N 0 0 378.497 5.423 10 0 GKAERN COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1 ZINC000001974072 212261754 /nfs/dbraw/zinc/26/17/54/212261754.db2.gz XOYWXVJIOJMKIX-LFYBBSHMSA-N 0 0 384.888 5.432 10 0 GKAERN COC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc(C)c1-c1ccccc1 ZINC000001973801 212261816 /nfs/dbraw/zinc/26/18/16/212261816.db2.gz BCZMTQATGPAFAR-UHFFFAOYSA-N 0 0 385.872 5.416 10 0 GKAERN O=C(CSc1nnc(-c2ccccn2)s1)c1ccc(-c2ccccc2)cc1 ZINC000001046145 212209282 /nfs/dbraw/zinc/20/92/82/212209282.db2.gz NDZWUVOUSFAZTQ-UHFFFAOYSA-N 0 0 389.505 5.242 10 0 GKAERN Cc1c2cc(Cl)ccc2sc1-c1cc(NC(=O)c2ccccc2)n(C)n1 ZINC000001040584 212208172 /nfs/dbraw/zinc/20/81/72/212208172.db2.gz PBVLNIVLILCWTI-UHFFFAOYSA-N 0 0 381.888 5.516 10 0 GKAERN CCCCc1cc2c(cc1-c1ncnc3c1ncn3Cc1ccccc1)CCC2 ZINC000090428784 212152381 /nfs/dbraw/zinc/15/23/81/212152381.db2.gz MPGYGXWVPLNWNW-UHFFFAOYSA-N 0 0 382.511 5.373 10 0 GKAERN Cn1c2ccccc2nc1[C@@H]1c2ccccc2NC=C1c1ccc2ccccc2n1 ZINC000003150482 212146710 /nfs/dbraw/zinc/14/67/10/212146710.db2.gz KVINVNYSEQTSGB-RUZDIDTESA-N 0 0 388.474 5.720 10 0 GKAERN CSc1c(Br)[nH]c2cc(Br)cc(Br)c21 ZINC000014769649 212116461 /nfs/dbraw/zinc/11/64/61/212116461.db2.gz RNBDRQIJTOZYML-UHFFFAOYSA-N 0 0 399.933 5.177 10 0 GKAERN C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)cc(=O)c1C ZINC000013307934 212104102 /nfs/dbraw/zinc/10/41/02/212104102.db2.gz VKAOERDMNZUNBK-HWMDAMIQSA-N 0 0 386.532 5.301 10 0 in-vitro GKAERN O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(Cl)c(Cl)c1 ZINC000006993960 212072067 /nfs/dbraw/zinc/07/20/67/212072067.db2.gz UUIKWFBKQQBNIH-UHFFFAOYSA-N 0 0 393.251 5.098 10 0 GKAERN CC1=C(C)[C@@H](C)C(C(C2=C(C)C(C)=C(C)[C@H]2C)C2=C(C)C(C)=C(C)[C@@H]2C)=C1C ZINC000263583820 212031749 /nfs/dbraw/zinc/03/17/49/212031749.db2.gz BGIKSKHWJSRIJQ-LSWJPFSZSA-N 0 0 376.628 8.510 10 0 GKAERN CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000257530470 212029242 /nfs/dbraw/zinc/02/92/42/212029242.db2.gz RFWTZQAOOLFXAY-GAQRMDFMSA-N 0 0 384.560 6.131 10 0 GKAERN CC[C@@H](C)c1ccccc1O[C@@H](CC)CNc1cccc(OC[C@@H]2CCCO2)c1 ZINC000035604888 203837259 /nfs/dbraw/zinc/83/72/59/203837259.db2.gz IYBGVARKKAWXKX-NWSQWKLXSA-N 0 0 397.559 6.027 10 0 GKAERN O=C(Nc1cccc(-c2cccc(OC(F)(F)F)c2)n1)c1ccc(F)cc1 ZINC000090558131 203829964 /nfs/dbraw/zinc/82/99/64/203829964.db2.gz BIJKHDCMWWCFGW-UHFFFAOYSA-N 0 0 376.309 5.039 10 0 GKAERN Cc1cc(OC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc(C)c1Cl ZINC000001047693 203877313 /nfs/dbraw/zinc/87/73/13/203877313.db2.gz NIUVJYDCXHMGES-UHFFFAOYSA-N 0 0 396.918 5.718 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(Cl)c1C ZINC000001924756 203923239 /nfs/dbraw/zinc/92/32/39/203923239.db2.gz CGTMOZSZZIYJNM-JXMROGBWSA-N 0 0 394.696 5.462 10 0 GKAERN Cc1cc(C)c(Cc2c(C)cc(C)c(Cc3c(C)cc(C)cc3C)c2C)c(C)c1 ZINC000003172537 203987550 /nfs/dbraw/zinc/98/75/50/203987550.db2.gz KMTQYYSMTTXABW-UHFFFAOYSA-N 0 0 384.607 7.644 10 0 GKAERN CCCCOC(=O)c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1 ZINC000004387244 204043211 /nfs/dbraw/zinc/04/32/11/204043211.db2.gz DVBLVPUCUCRUCG-UHFFFAOYSA-N 0 0 385.548 5.751 10 0 GKAERN Cc1ccc2c(c1)[C@H](SCC(=O)N[C@H]1CCCC[C@@H]1C)CC1(CCCC1)O2 ZINC000004714844 204068176 /nfs/dbraw/zinc/06/81/76/204068176.db2.gz VOPBHKZODMWSTO-HFSMHLIXSA-N 0 0 387.589 5.560 10 0 GKAERN c1ccc(C2=C[C@H](c3ccccc3)N(c3ccccn3)C(c3ccccc3)=C2)cc1 ZINC000005331996 204126110 /nfs/dbraw/zinc/12/61/10/204126110.db2.gz LXJRMWRZYGNKJR-AREMUKBSSA-N 0 0 386.498 6.768 10 0 GKAERN Cc1ccc(C)c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1 ZINC000005698242 204147970 /nfs/dbraw/zinc/14/79/70/204147970.db2.gz PCDUDNWGSLWIIA-UHFFFAOYSA-N 0 0 390.321 5.381 10 0 GKAERN O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCCc2ccccc21 ZINC000005899991 204155946 /nfs/dbraw/zinc/15/59/46/204155946.db2.gz WYQCCJXKXICKHN-UHFFFAOYSA-N 0 0 386.882 5.933 10 0 GKAERN CCOc1ccc(N2C(=O)S/C(=C\c3c(Cl)cccc3Cl)C2=O)cc1 ZINC000005953625 204159331 /nfs/dbraw/zinc/15/93/31/204159331.db2.gz CMGUUZVISMMQHM-YBEGLDIGSA-N 0 0 394.279 5.633 10 0 GKAERN CC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccc(C)c1C ZINC000005468174 204134898 /nfs/dbraw/zinc/13/48/98/204134898.db2.gz PIJSRKSSBAZFCO-GMKQGGOTSA-N 0 0 381.519 6.175 10 0 GKAERN COc1cccc(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1 ZINC000006182425 204169548 /nfs/dbraw/zinc/16/95/48/204169548.db2.gz FALZBEIJLMUJPQ-UHFFFAOYSA-N 0 0 386.476 5.738 10 0 GKAERN CCc1c(C)c(C(=O)N[C@H](C)c2ccccc2)n(Cc2ccc(F)cc2F)c1C ZINC000006801167 204207821 /nfs/dbraw/zinc/20/78/21/204207821.db2.gz YQDJZQSIMZNVAK-MRXNPFEDSA-N 0 0 396.481 5.485 10 0 GKAERN Cc1cc2sc(NC(=O)COc3ccc(Cl)cc3Cl)nc2c(C)c1 ZINC000006272968 204173438 /nfs/dbraw/zinc/17/34/38/204173438.db2.gz FYGAWPOURQGMQG-UHFFFAOYSA-N 0 0 381.284 5.237 10 0 GKAERN CC(C)(C)OC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000006882779 204220187 /nfs/dbraw/zinc/22/01/87/204220187.db2.gz MCLIYAPIIHTGSR-UHFFFAOYSA-N 0 0 376.250 5.027 10 0 GKAERN CCCCC(=O)Nc1cccc([C@H]2SCC(=O)N2c2ccc(C)c(C)c2)c1 ZINC000006739914 204197902 /nfs/dbraw/zinc/19/79/02/204197902.db2.gz ARGTVYRFACHKEU-JOCHJYFZSA-N 0 0 382.529 5.211 10 0 GKAERN Cc1cc(Br)cc(C)c1OC(=O)c1sc2ccccc2c1Cl ZINC000006922113 204224685 /nfs/dbraw/zinc/22/46/85/204224685.db2.gz MTOJUCJJAPHIML-UHFFFAOYSA-N 0 0 395.705 6.153 10 0 GKAERN CC(C)(C)c1ccc(OC(=O)/C=C/c2cccc3ccccc23)c(C(C)(C)C)c1 ZINC000008557252 204279725 /nfs/dbraw/zinc/27/97/25/204279725.db2.gz PRBRQQURVXSDCI-SAPNQHFASA-N 0 0 386.535 7.054 10 0 GKAERN Cc1cc(OCCn2c3ccccc3nc2-c2ccc(F)cc2)ccc1Cl ZINC000008787389 204291139 /nfs/dbraw/zinc/29/11/39/204291139.db2.gz ZLQQADKANKJXRY-UHFFFAOYSA-N 0 0 380.850 5.883 10 0 GKAERN COc1ccc(OCCCn2c3ccccc3nc2-c2ccc(F)cc2)cc1 ZINC000008787366 204291364 /nfs/dbraw/zinc/29/13/64/204291364.db2.gz CYLOHFBGZDYGPT-UHFFFAOYSA-N 0 0 376.431 5.320 10 0 GKAERN O=C(C[C@H](Nc1ccc(F)cc1)c1ccccc1)c1ccc(Br)cc1 ZINC000009236496 204305103 /nfs/dbraw/zinc/30/51/03/204305103.db2.gz XYQIJGWQEKTYCI-FQEVSTJZSA-N 0 0 398.275 6.014 10 0 GKAERN Cc1c(C(=O)OC(C)C)sc2ncnc(Nc3cccc(Cl)c3C)c12 ZINC000012131726 204373721 /nfs/dbraw/zinc/37/37/21/204373721.db2.gz IRLUYRWZHBUFSJ-UHFFFAOYSA-N 0 0 375.881 5.270 10 0 GKAERN CC(C)N1C(=O)[C@H](Cc2ccc(Br)cc2)S[C@@H]1c1cccs1 ZINC000012274216 204388503 /nfs/dbraw/zinc/38/85/03/204388503.db2.gz PKOGXSCRKYWINO-DOTOQJQBSA-N 0 0 396.375 5.104 10 0 GKAERN Cc1c2ccc(C)c(C)c2oc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 ZINC000012305045 204393614 /nfs/dbraw/zinc/39/36/14/204393614.db2.gz QWGNARRRNOCFEK-UHFFFAOYSA-N 0 0 387.483 5.254 10 0 GKAERN CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21 ZINC000013650623 204501706 /nfs/dbraw/zinc/50/17/06/204501706.db2.gz MVEVPDCVOXJVBD-MISYRCLQSA-N 0 0 388.592 6.303 10 0 in-vitro GKAERN C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccc(F)c1)[C@H]2O ZINC000245297245 211979436 /nfs/dbraw/zinc/97/94/36/211979436.db2.gz RSZDAUAOALQEHV-DSKXTWGNSA-N 0 0 396.546 5.504 10 0 GKAERN CC(C)n1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000020378714 204713622 /nfs/dbraw/zinc/71/36/22/204713622.db2.gz CDFVFKNXVHDQQH-UHFFFAOYSA-N 0 0 386.929 5.946 10 0 GKAERN O=C(NCc1cccc(C(F)(F)F)c1F)c1sc2ccccc2c1Cl ZINC000023320408 204801436 /nfs/dbraw/zinc/80/14/36/204801436.db2.gz SELWTTGYUMPQED-UHFFFAOYSA-N 0 0 387.785 5.643 10 0 GKAERN O=S(=O)(c1ccccc1F)N(Cc1ccc(F)cc1)c1cccc(Cl)c1 ZINC000036247501 205009963 /nfs/dbraw/zinc/00/99/63/205009963.db2.gz OXJFCOGQKPYOMN-UHFFFAOYSA-N 0 0 393.842 5.014 10 0 GKAERN Cc1ccc(CSc2nc(Oc3ccc4c(c3)OCO4)cc(C(C)C)n2)cc1 ZINC000036349597 205013321 /nfs/dbraw/zinc/01/33/21/205013321.db2.gz PJXPACZMSSFLRK-UHFFFAOYSA-N 0 0 394.496 5.722 10 0 GKAERN Cc1nc(NC(=O)c2ccc(Br)cc2)sc1Cc1ccccc1 ZINC000036639330 205020555 /nfs/dbraw/zinc/02/05/55/205020555.db2.gz QWWDXHUURSLLTP-UHFFFAOYSA-N 0 0 387.302 5.057 10 0 GKAERN c1cc2n(c1)CCCN(Cc1ccncc1)[C@@H]2c1cccc(Oc2ccccc2)c1 ZINC000037522377 205027649 /nfs/dbraw/zinc/02/76/49/205027649.db2.gz CQDUSELPBOLVPK-AREMUKBSSA-N 0 0 395.506 5.671 10 0 GKAERN C[C@H](NC(=O)c1cc(Br)ccc1Cl)c1ccc(Cl)s1 ZINC000037985716 205032618 /nfs/dbraw/zinc/03/26/18/205032618.db2.gz FMUPMHMJGOUECS-ZETCQYMHSA-N 0 0 379.106 5.308 10 0 GKAERN CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc32)n(-c2cccc(N)c2)n1 ZINC000039715801 205044267 /nfs/dbraw/zinc/04/42/67/205044267.db2.gz HJWMLCDGRWWLAQ-UHFFFAOYSA-N 0 0 399.498 5.549 10 0 in-vivo GKAERN CCCCCCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000040435039 205064830 /nfs/dbraw/zinc/06/48/30/205064830.db2.gz RFWTZQAOOLFXAY-ABMICEGHSA-N 0 0 384.560 6.131 10 0 GKAERN Cc1ccc(Oc2ncnc(Nc3cccc(Cl)c3Cl)c2N)cc1C ZINC000040778856 205071677 /nfs/dbraw/zinc/07/16/77/205071677.db2.gz GKFPWNORYBCTPN-UHFFFAOYSA-N 0 0 375.259 5.518 10 0 GKAERN CCOc1ccc(Nc2ncnc(Oc3cc(C)c(Cl)c(C)c3)c2N)cc1 ZINC000040782705 205072108 /nfs/dbraw/zinc/07/21/08/205072108.db2.gz JGZZLWMOWNYNIF-UHFFFAOYSA-N 0 0 384.867 5.264 10 0 GKAERN CCc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3Cl)c2N)cc1 ZINC000040783346 205072984 /nfs/dbraw/zinc/07/29/84/205072984.db2.gz UIHLNEUMVDGSCV-UHFFFAOYSA-N 0 0 375.259 5.464 10 0 GKAERN O=C(/C=C/c1ccc(F)cc1)Oc1ccc(-c2ccccc2)cc1Br ZINC000040865508 205073778 /nfs/dbraw/zinc/07/37/78/205073778.db2.gz AWNQTRWLZMTNOR-MDWZMJQESA-N 0 0 397.243 5.874 10 0 GKAERN CCCOc1ccc(/C=C/C(=O)Oc2c(C)cc(Br)cc2C)cc1 ZINC000040883785 205074559 /nfs/dbraw/zinc/07/45/59/205074559.db2.gz HZRMOFQAXWJMGF-JXMROGBWSA-N 0 0 389.289 5.474 10 0 GKAERN Clc1cc(Cl)cc(Nc2nc3ccccc3c(NCc3ccccc3)n2)c1 ZINC000041151015 205077886 /nfs/dbraw/zinc/07/78/86/205077886.db2.gz MYRZGDWILCZVSR-UHFFFAOYSA-N 0 0 395.293 6.292 10 0 GKAERN Cc1ccc(CN(Cc2ccc([C@@H]3CCCCO3)o2)Cc2ccncc2)s1 ZINC000055327158 205147268 /nfs/dbraw/zinc/14/72/68/205147268.db2.gz WFCZSDMZYOIIGL-NRFANRHFSA-N 0 0 382.529 5.489 10 0 GKAERN CC(=O)c1cccc(Nc2nc3ccccc3c(NCc3ccc(C)cc3)n2)c1 ZINC000072260617 205319507 /nfs/dbraw/zinc/31/95/07/205319507.db2.gz FKECTNFDWSMEHR-UHFFFAOYSA-N 0 0 382.467 5.497 10 0 GKAERN C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc21)c1cccc2ccccc21 ZINC000073196660 205354934 /nfs/dbraw/zinc/35/49/34/205354934.db2.gz XXNUFRHVPZASID-OAHLLOKOSA-N 0 0 380.451 5.657 10 0 GKAERN Cc1ccc(C(=O)OCc2oc(Cl)cc2OC(=O)[C@H]2C=C[C@H](C)CC2)cc1 ZINC000215806658 211740609 /nfs/dbraw/zinc/74/06/09/211740609.db2.gz BOPQXPSQOQZHQX-HOCLYGCPSA-N 0 0 388.847 5.106 10 0 GKAERN CC[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C ZINC000256452924 206150832 /nfs/dbraw/zinc/15/08/32/206150832.db2.gz XKJROQIFLGXWEY-SFNWKKQYSA-N 0 0 398.719 8.888 10 0 GKAERN CCc1c(=O)c(C)c(OC)oc1-c1coc(CC/C(C)=C/c2ccccc2)n1 ZINC000001632364 206261151 /nfs/dbraw/zinc/26/11/51/206261151.db2.gz OFVMLCJEDYAOIB-FYWRMAATSA-N 0 0 379.456 5.210 10 0 GKAERN CC[C@@](OC)(c1nccs1)c1cccc(OCc2ccc3ccccc3c2)c1 ZINC000005954785 206292943 /nfs/dbraw/zinc/29/29/43/206292943.db2.gz XYRDHZXSQUWVCD-DEOSSOPVSA-N 0 0 389.520 6.175 10 0 GKAERN C[C@]1(c2ccccc2)Cc2c(F)cccc2N(c2cnc3ccccc3c2)C1=O ZINC000090558655 206298966 /nfs/dbraw/zinc/29/89/66/206298966.db2.gz YTJUERQPXREQFS-RUZDIDTESA-N 0 0 382.438 5.553 10 0 GKAERN Clc1ccc(Cn2c(/C=C\c3ccccc3Cl)nc3ccccc32)cc1 ZINC000083307307 206297349 /nfs/dbraw/zinc/29/73/49/206297349.db2.gz YJHQBPBYNMKXEX-KAMYIIQDSA-N 0 0 379.290 6.562 10 0 GKAERN CC(C)Oc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1 ZINC000028767474 206303658 /nfs/dbraw/zinc/30/36/58/206303658.db2.gz OVWFBOCGLDRWJN-UHFFFAOYSA-N 0 0 393.878 5.059 10 0 GKAERN O=C(NCCc1csc2ccc(Cl)cc12)c1ccccc1C(F)(F)F ZINC000090493686 206299350 /nfs/dbraw/zinc/29/93/50/206299350.db2.gz JOYDMWPOBSXFKP-UHFFFAOYSA-N 0 0 383.822 5.546 10 0 GKAERN COc1ccc2c(c1)CCN(c1ccccc1)[C@H]2c1ccccc1Br ZINC000033638184 206303162 /nfs/dbraw/zinc/30/31/62/206303162.db2.gz XDFFYTDEZDZQNK-JOCHJYFZSA-N 0 0 394.312 5.610 10 0 GKAERN O=C(c1ccc(Cl)cc1Cl)[C@@](Cl)(Cn1ccnc1)c1ccccc1 ZINC000000587554 206308433 /nfs/dbraw/zinc/30/84/33/206308433.db2.gz GKTKUYJTDBCFPL-GOSISDBHSA-N 0 0 379.674 5.207 10 0 GKAERN COC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CC[C@@H](C)C2 ZINC000001904886 206394189 /nfs/dbraw/zinc/39/41/89/206394189.db2.gz ZAWQMVCLACZXNF-INDWDQIESA-N 0 0 397.540 5.435 10 0 GKAERN COC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000001921953 206394291 /nfs/dbraw/zinc/39/42/91/206394291.db2.gz GJHHOBXDYJCINR-GFCCVEGCSA-N 0 0 389.492 5.077 10 0 GKAERN Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)nc1-c1ccc(Cl)cc1 ZINC000001974120 206395709 /nfs/dbraw/zinc/39/57/09/206395709.db2.gz MWWIXNHMTPZETN-AWNIVKPZSA-N 0 0 396.943 6.547 10 0 GKAERN CCCCC[C@@H](C)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)C=C2c1ccncc1 ZINC000004213992 206509474 /nfs/dbraw/zinc/50/94/74/206509474.db2.gz YHUDSHIRWOVVCV-QZTJIDSGSA-N 0 0 379.544 6.710 10 0 in-man GKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1F)[C@H]2O ZINC000118919380 211473061 /nfs/dbraw/zinc/47/30/61/211473061.db2.gz GHADLRZNVTVRDC-UBIJDMMBSA-N 0 0 396.546 5.504 10 0 GKAERN Clc1c2c3ccccc3oc2c(Br)c(Br)c1Cl ZINC000006117830 206640165 /nfs/dbraw/zinc/64/01/65/206640165.db2.gz NQLNGNRQDFVTGA-UHFFFAOYSA-N 0 0 394.877 6.418 10 0 GKAERN Clc1ccccc1-c1nc2ccn(Cc3ccc(Br)cc3)cc-2n1 ZINC000100068148 211381640 /nfs/dbraw/zinc/38/16/40/211381640.db2.gz GUGZWLVFDWQPGU-UHFFFAOYSA-N 0 0 398.691 5.514 10 0 GKAERN COc1cc(-c2noc(CC(C)(C)C)n2)ccc1OCc1cc(F)ccc1F ZINC000096281015 211330209 /nfs/dbraw/zinc/33/02/09/211330209.db2.gz RYBLSVAAOUNRFI-UHFFFAOYSA-N 0 0 388.414 5.191 10 0 GKAERN O=C(Nc1nccs1)c1cccc2cc(-c3cccc4cnccc43)ccc21 ZINC000090624118 211188797 /nfs/dbraw/zinc/18/87/97/211188797.db2.gz LFJAAFHDJVOEPW-UHFFFAOYSA-N 0 0 381.460 5.764 10 0 GKAERN CCCCCCn1ccc(C(=O)c2cccc3ccccc32)c1Br ZINC000077293323 211129003 /nfs/dbraw/zinc/12/90/03/211129003.db2.gz MSEDZAHNPZGMBW-UHFFFAOYSA-N 0 0 384.317 6.215 10 0 in-vitro GKAERN Cc1ccc(CNc2nc(Nc3cc(Cl)ccc3O)nc3ccccc32)cc1 ZINC000072260634 211083618 /nfs/dbraw/zinc/08/36/18/211083618.db2.gz QFYFCMISIOUYMY-UHFFFAOYSA-N 0 0 390.874 5.653 10 0 GKAERN Clc1ccccc1-c1nc2ccc3ccccc3n2c1NC1CCCCC1 ZINC000072176158 211081446 /nfs/dbraw/zinc/08/14/46/211081446.db2.gz QBTLDKWTOFPULZ-UHFFFAOYSA-N 0 0 375.903 6.553 10 0 GKAERN O=C1c2ccccc2OC(c2ccccc2)=NN1Cc1ccc(C(F)(F)F)cc1 ZINC000070451165 211041191 /nfs/dbraw/zinc/04/11/91/211041191.db2.gz FIYPYAYFMZDJFJ-UHFFFAOYSA-N 0 0 396.368 5.102 10 0 GKAERN CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl ZINC000010684144 206816862 /nfs/dbraw/zinc/81/68/62/206816862.db2.gz SYMRYWUQMHCRKR-GFCCVEGCSA-N 0 0 386.904 5.335 10 0 GKAERN CCc1ccc(-c2csc3ncnc(Nc4ccc(OC)c(OC)c4)c23)cc1 ZINC000012084619 206854504 /nfs/dbraw/zinc/85/45/04/206854504.db2.gz XJKZBZPSZFEWGJ-UHFFFAOYSA-N 0 0 391.496 5.682 10 0 GKAERN O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1sc2ccccc2c1Cl ZINC000014559647 207023005 /nfs/dbraw/zinc/02/30/05/207023005.db2.gz LFRYHOLFAOOXBV-UHFFFAOYSA-N 0 0 384.888 5.043 10 0 GKAERN Nc1c(Nc2ccc(F)c(F)c2)ncnc1Nc1cccc(Cl)c1Cl ZINC000040778795 210794769 /nfs/dbraw/zinc/79/47/69/210794769.db2.gz MFQNSNFRPXRSQX-UHFFFAOYSA-N 0 0 382.201 5.131 10 0 GKAERN Cc1nc(-c2ccc(C)cc2)c(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)s1 ZINC000014387857 207020229 /nfs/dbraw/zinc/02/02/29/207020229.db2.gz AYVBCGBEWMPOQQ-AWEZNQCLSA-N 0 0 384.932 5.500 10 0 GKAERN CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(Cl)c(Cl)c1 ZINC000039180560 210761201 /nfs/dbraw/zinc/76/12/01/210761201.db2.gz FOUKCBPVACJRDS-UHFFFAOYSA-N 0 0 396.270 5.026 10 0 GKAERN Cc1cc(C(c2cc(C)cc(C(C)(C)C)c2O)C(C)C)c(O)c(C(C)(C)C)c1 ZINC000038644496 210755661 /nfs/dbraw/zinc/75/56/61/210755661.db2.gz YRVBJWCQIAOZEB-UHFFFAOYSA-N 0 0 382.588 7.098 10 0 GKAERN CCCN(Cc1csc(COc2ccccc2)n1)C(=O)c1cccc(C)c1 ZINC000036114619 210711315 /nfs/dbraw/zinc/71/13/15/210711315.db2.gz OSKUNLXAPMLVFL-UHFFFAOYSA-N 0 0 380.513 5.083 10 0 GKAERN Cc1ccc(CN(Cc2ccncc2)C(=S)Nc2cccc(Cl)c2)cc1 ZINC000017078035 207082539 /nfs/dbraw/zinc/08/25/39/207082539.db2.gz VYWRFMQRLWXLIQ-UHFFFAOYSA-N 0 0 381.932 5.443 10 0 GKAERN Cc1cc(-c2ccc3oc([C@H]4CCCN4C(=O)NC(C)(C)C)nc3c2)ccc1F ZINC000034908687 210671941 /nfs/dbraw/zinc/67/19/41/210671941.db2.gz FJXOJSASYXBSQN-LJQANCHMSA-N 0 0 395.478 5.587 10 0 GKAERN O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000020369299 207189940 /nfs/dbraw/zinc/18/99/40/207189940.db2.gz BMLBBEKEIBWVKX-UHFFFAOYSA-N 0 0 399.277 5.427 10 0 GKAERN Nc1ccc(Cl)c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 ZINC000020344633 207188286 /nfs/dbraw/zinc/18/82/86/207188286.db2.gz UAAQDRSFYSYTPC-UHFFFAOYSA-N 0 0 382.691 5.212 10 0 GKAERN O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 ZINC000020369346 207190404 /nfs/dbraw/zinc/19/04/04/207190404.db2.gz YFIFRSXKGIOBPL-UHFFFAOYSA-N 0 0 399.277 5.427 10 0 GKAERN COc1ccc(C(=O)Nc2c(Cl)ccc(C)c2Cl)cc1Br ZINC000037976995 207239275 /nfs/dbraw/zinc/23/92/75/207239275.db2.gz RKFHRZUKTTWAOD-UHFFFAOYSA-N 0 0 389.076 5.325 10 0 GKAERN CCC(=O)Nc1ccc(Cl)c(N[C@H](C)c2ccc(Br)s2)c1 ZINC000038002512 207250916 /nfs/dbraw/zinc/25/09/16/207250916.db2.gz UZUVCWGBDCMPCV-SECBINFHSA-N 0 0 387.730 5.686 10 0 GKAERN C=Cc1cccc(-c2nc3ccc(-c4ccc(OC)c(OC)c4OC)cc3o2)c1 ZINC000023448312 207277718 /nfs/dbraw/zinc/27/77/18/207277718.db2.gz KZAGMRODEUKCQQ-UHFFFAOYSA-N 0 0 387.435 5.831 10 0 GKAERN O=C1[C@H](CCCc2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 ZINC000028022260 207335565 /nfs/dbraw/zinc/33/55/65/207335565.db2.gz GPGSMLXOBVGHQH-DHIUTWEWSA-N 0 0 393.433 5.397 10 0 GKAERN CC(C)OP(=O)(OC(C)C)C(F)(F)P(=O)(OC(C)C)OC(C)C ZINC000034641333 207465774 /nfs/dbraw/zinc/46/57/74/207465774.db2.gz QIZWQCNFQZUTJD-UHFFFAOYSA-N 0 0 380.305 5.623 10 0 in-vitro GKAERN CSc1ccc(-c2nc(-c3cccc(C)c3)c(-c3ccnc(C)c3)s2)cc1 ZINC000034292458 207466699 /nfs/dbraw/zinc/46/66/99/207466699.db2.gz BMRNMQNHGZILHO-UHFFFAOYSA-N 0 0 388.561 6.878 10 0 GKAERN COc1ccc(Nc2nc(Nc3cccc(NC(C)=O)c3)nc3ccccc32)cc1 ZINC000072261030 207989310 /nfs/dbraw/zinc/98/93/10/207989310.db2.gz ZMTDVEGFQJKSON-UHFFFAOYSA-N 0 0 399.454 5.084 10 0 GKAERN CCOC(=O)C(C)(C)C1=C/C(=C\c2ccc(SC)cc2)c2ccc(F)cc21 ZINC000084712808 208097864 /nfs/dbraw/zinc/09/78/64/208097864.db2.gz WWRRPUPDYAKYRA-FOWTUZBSSA-N 0 0 382.500 6.075 10 0 GKAERN CC1(C)C[C@@H](c2ccccc2Br)Nc2ccc(C(F)(F)F)cc21 ZINC000091691873 208132023 /nfs/dbraw/zinc/13/20/23/208132023.db2.gz FATIDLIRHQWMFB-INIZCTEOSA-N 0 0 384.239 6.302 10 0 GKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@H]2OC(=O)C1CCCCC1 ZINC000090624348 208115231 /nfs/dbraw/zinc/11/52/31/208115231.db2.gz IVRCALGRJCHPRV-JAWPICGBSA-N 0 0 382.544 5.740 10 0 GKAERN CC(C)(C)OC(=O)N1CCC[C@H](CCCOc2nc3ccccc3s2)C1 ZINC000095085066 208152922 /nfs/dbraw/zinc/15/29/22/208152922.db2.gz LMUCJSRIDSKHSW-OAHLLOKOSA-N 0 0 376.522 5.102 10 0 GKAERN O[C@@](c1ccccc1)(c1ccc(Br)cc1)C1=CC=CC(F)(F)C1 ZINC000095932685 208238473 /nfs/dbraw/zinc/23/84/73/208238473.db2.gz YHAZKYKNDMFNEZ-IBGZPJMESA-N 0 0 377.228 5.207 10 0 GKAERN COc1ccccc1[C@H](CC(=O)C[C@@H](c1ccccc1OC)C1CC1)C1CC1 ZINC000095933974 208239146 /nfs/dbraw/zinc/23/91/46/208239146.db2.gz UGEYBKATTYOYQV-DHIUTWEWSA-N 0 0 378.512 5.741 10 0 GKAERN O[C@](c1ccccc1)(c1ccc(Br)cc1)C1=CC=CC(F)(F)C1 ZINC000095932684 208240418 /nfs/dbraw/zinc/24/04/18/208240418.db2.gz YHAZKYKNDMFNEZ-LJQANCHMSA-N 0 0 377.228 5.207 10 0 GKAERN CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)c2c(c1O)OC(C)(C)CC2 ZINC000098214473 208369773 /nfs/dbraw/zinc/36/97/73/208369773.db2.gz ZSYBZHUXSFHEAD-NRFANRHFSA-N 0 0 394.511 5.776 10 0 GKAERN Cc1ccc(O[C@@H]2N(C(=O)c3ccc(Cl)cc3)c3ccccc3C2(C)C)cc1 ZINC000098177778 208369535 /nfs/dbraw/zinc/36/95/35/208369535.db2.gz WOSHEQAEFXWOSY-QHCPKHFHSA-N 0 0 391.898 5.992 10 0 GKAERN CCN(C)C1=Nc2ccccc2Oc2ccc(NC(=O)c3cccs3)cc21 ZINC000102862158 208413576 /nfs/dbraw/zinc/41/35/76/208413576.db2.gz WGWDJTDTNHRESA-UHFFFAOYSA-N 0 0 377.469 5.136 10 0 GKAERN O=C(Nc1cccc(CCc2nc3ccccc3[nH]2)c1)Nc1ccccc1Cl ZINC000021357575 210381089 /nfs/dbraw/zinc/38/10/89/210381089.db2.gz JVVFKGDXUFFSGX-UHFFFAOYSA-N 0 0 390.874 5.646 10 0 GKAERN Cc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1 ZINC000020367829 210329960 /nfs/dbraw/zinc/32/99/60/210329960.db2.gz YVMHRYJZWAAXOR-UHFFFAOYSA-N 0 0 381.932 5.443 10 0 GKAERN Clc1cccc(Cl)c1CNc1ccc(I)cc1 ZINC000020360964 210329182 /nfs/dbraw/zinc/32/91/82/210329182.db2.gz GYCYPWZKIXBXFC-UHFFFAOYSA-N 0 0 378.040 5.210 10 0 GKAERN Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cccc(C)c2Cl)o1 ZINC000020418073 210333590 /nfs/dbraw/zinc/33/35/90/210333590.db2.gz BOSRLDWICOAAKZ-UHFFFAOYSA-N 0 0 385.920 5.344 10 0 GKAERN CCOc1ccccc1NC(=S)N([C@H](C)c1ccncc1)C1CCCCC1 ZINC000003005890 220595390 /nfs/dbraw/zinc/59/53/90/220595390.db2.gz YEEYJFURSXDRJN-QGZVFWFLSA-N 0 0 383.561 5.573 10 0 GKAERN CC[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccc1OC ZINC000005469026 220874816 /nfs/dbraw/zinc/87/48/16/220874816.db2.gz DBAHSRSGKLEKNI-UIWANHHVSA-N 0 0 383.491 5.567 10 0 GKAERN O=C(Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1)Nc1ccccc1 ZINC000005483912 220875318 /nfs/dbraw/zinc/87/53/18/220875318.db2.gz DHWGXBSXKGMHQS-UHFFFAOYSA-N 0 0 388.858 5.837 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1ccccc1)[C@@H]2O ZINC000006003321 220912887 /nfs/dbraw/zinc/91/28/87/220912887.db2.gz UJAGXNQAAJDDLR-JGIXPTSTSA-N 0 0 378.556 5.365 10 0 GKAERN O=C(Nc1ccc(Cl)cc1)C1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000007654429 221004617 /nfs/dbraw/zinc/00/46/17/221004617.db2.gz PDDOUBCJYAPROX-UHFFFAOYSA-N 0 0 391.298 5.377 10 0 GKAERN COc1ccccc1CNc1nc(-c2cc(C)n(C[C@H]3CCCO3)c2C)cs1 ZINC000008156815 221029792 /nfs/dbraw/zinc/02/97/92/221029792.db2.gz PFCLHNYZYRYWMP-GOSISDBHSA-N 0 0 397.544 5.028 10 0 GKAERN Cc1cc(C)cc(OCCCCn2c3ccccc3nc2-c2ccc(F)cc2)c1 ZINC000008787270 221059506 /nfs/dbraw/zinc/05/95/06/221059506.db2.gz VQNILGPLBXUNTR-UHFFFAOYSA-N 0 0 388.486 6.318 10 0 GKAERN CC(C)(C)c1ccc(OCCn2c3ccccc3nc2-c2ccc(F)cc2)cc1 ZINC000008787396 221059798 /nfs/dbraw/zinc/05/97/98/221059798.db2.gz UONHYRHJTSGBJY-UHFFFAOYSA-N 0 0 388.486 6.219 10 0 GKAERN Cc1cc(OCCCn2c3ccccc3nc2-c2ccc(F)cc2)ccc1Cl ZINC000008787361 221060522 /nfs/dbraw/zinc/06/05/22/221060522.db2.gz PNYCKHRPHWLELM-UHFFFAOYSA-N 0 0 394.877 6.273 10 0 GKAERN COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1 ZINC000008906162 221062678 /nfs/dbraw/zinc/06/26/78/221062678.db2.gz GVIUWDLFQBEXLG-MKMNVTDBSA-N 0 0 384.435 5.464 10 0 GKAERN Cc1c(C(=O)OC(C)C)sc2ncnc(Nc3cccc(C(F)(F)F)c3)c12 ZINC000012084684 221148702 /nfs/dbraw/zinc/14/87/02/221148702.db2.gz MMVMCPNMCROMAM-UHFFFAOYSA-N 0 0 395.406 5.327 10 0 GKAERN Cc1c(C(=O)OC(C)C)sc2ncnc(Nc3ccc(Cl)c(Cl)c3)c12 ZINC000012131739 221157125 /nfs/dbraw/zinc/15/71/25/221157125.db2.gz SLMUVPSCJAYKMD-UHFFFAOYSA-N 0 0 396.299 5.615 10 0 GKAERN Cc1c([C@@H](C)NCc2cc(CC(C)C)[nH]n2)cnn1-c1cccc2ccccc21 ZINC000012299818 221175575 /nfs/dbraw/zinc/17/55/75/221175575.db2.gz ALTSLYNQVBVIFO-QGZVFWFLSA-N 0 0 387.531 5.106 10 0 GKAERN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000016608617 221367058 /nfs/dbraw/zinc/36/70/58/221367058.db2.gz YZXZAUAIVAZWFN-KNPYFFGGSA-N 0 0 394.596 5.775 10 0 GKAERN Nc1cc(Cl)ccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000020344648 221483271 /nfs/dbraw/zinc/48/32/71/221483271.db2.gz MOFRGQVHQSEACN-UHFFFAOYSA-N 0 0 382.691 5.212 10 0 GKAERN Cc1cccc(CN(Cc2cccnc2)C(=S)Nc2ccc(F)cc2F)c1 ZINC000020408076 221485875 /nfs/dbraw/zinc/48/58/75/221485875.db2.gz NJYSSDBYRDLUDJ-UHFFFAOYSA-N 0 0 383.467 5.067 10 0 GKAERN c1ccc(CC2CCN(c3nc4ccccc4c(Nc4ccccc4)n3)CC2)cc1 ZINC000072260380 136167825 /nfs/dbraw/zinc/16/78/25/136167825.db2.gz CRNZQOSGXKIEJO-UHFFFAOYSA-N 0 0 394.522 5.833 10 0 GKAERN CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2S(=O)(=O)c1ccc(Cl)cc1 ZINC000016693044 136202151 /nfs/dbraw/zinc/20/21/51/136202151.db2.gz XJLSHWYGWJIDMZ-CQSZACIVSA-N 0 0 393.936 5.220 10 0 GKAERN O=C(Nc1c2cc(F)ccc2[nH]c1-c1ccncc1)Nc1ccc(Cl)cc1 ZINC000033130799 221774697 /nfs/dbraw/zinc/77/46/97/221774697.db2.gz SMZBJRSSOWCPTE-UHFFFAOYSA-N 0 0 380.810 5.666 10 0 GKAERN O=C(/C=C/c1ccco1)Nc1cc2ccccc2cc1NC(=O)/C=C\c1ccco1 ZINC000033324002 221788255 /nfs/dbraw/zinc/78/82/55/221788255.db2.gz LXSGFUZTWVDKFG-DSOJMZEYSA-N 0 0 398.418 5.330 10 0 GKAERN CCCCCC[C@H](C)OC(=S)Oc1cc(Cl)nnc1-c1ccccc1 ZINC000049588633 222001064 /nfs/dbraw/zinc/00/10/64/222001064.db2.gz NOWABVOKXAGLOY-AWEZNQCLSA-N 0 0 378.925 5.836 10 0 GKAERN c1coc(CN(Cc2ccsc2)Cc2ccc(Oc3ncccn3)cc2)c1 ZINC000055384558 222020634 /nfs/dbraw/zinc/02/06/34/222020634.db2.gz ZJNKEIPQBBHYTH-UHFFFAOYSA-N 0 0 377.469 5.126 10 0 GKAERN O=C(Nc1ccc(Cl)cc1)N1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000065173120 222106435 /nfs/dbraw/zinc/10/64/35/222106435.db2.gz KMVZLOVHUSHGPW-UHFFFAOYSA-N 0 0 398.869 5.076 10 0 GKAERN O=C(NC1CCCCCC1)c1cc2occc2c(Nc2ccc(Cl)cc2)n1 ZINC000065330459 222124468 /nfs/dbraw/zinc/12/44/68/222124468.db2.gz YYUIDJBZKIEYBZ-UHFFFAOYSA-N 0 0 383.879 5.677 10 0 GKAERN Fc1ccc([C@@](Br)(c2ccccc2)C2=CCC(F)(F)C=C2)cc1 ZINC000071609774 222184695 /nfs/dbraw/zinc/18/46/95/222184695.db2.gz VUGSIGWKMHRFKV-IBGZPJMESA-N 0 0 379.219 5.986 10 0 GKAERN COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)ccc1F ZINC000071746037 222188279 /nfs/dbraw/zinc/18/82/79/222188279.db2.gz VLENZHSDUAYCNZ-QHCPKHFHSA-N 0 0 376.431 5.056 10 0 GKAERN CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1ccccc1Oc1ccccc1 ZINC000071973498 222201295 /nfs/dbraw/zinc/20/12/95/222201295.db2.gz BYVUDISEWHBKST-QFBILLFUSA-N 0 0 391.294 6.113 10 0 GKAERN Brc1ccc([C@@]2(CC3CCCC3)c3ccccc3-c3nccn32)cc1 ZINC000072112285 222207039 /nfs/dbraw/zinc/20/70/39/222207039.db2.gz OOWKLQUZUCQUED-QFIPXVFZSA-N 0 0 393.328 5.998 10 0 GKAERN Cc1cc2c(nc(-c3cccnc3)nc2Nc2cc(Cl)ccc2Cl)s1 ZINC000072260878 222218145 /nfs/dbraw/zinc/21/81/45/222218145.db2.gz VZJKKNMWEHEKEX-UHFFFAOYSA-N 0 0 387.295 6.112 10 0 GKAERN Clc1cccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c1 ZINC000072260506 222218600 /nfs/dbraw/zinc/21/86/00/222218600.db2.gz QLDXNGZRSDJEAU-UHFFFAOYSA-N 0 0 395.293 6.292 10 0 GKAERN CC(C)(C)OC(=O)NC[C@H](Nc1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000095912887 222361525 /nfs/dbraw/zinc/36/15/25/222361525.db2.gz NQXGGONJQYPUBM-KRWDZBQOSA-N 0 0 381.303 5.671 10 0 GKAERN CCCC[C@H]1CC[C@H](c2ccccc2C(=O)Oc2ccc(CCC)cc2)CC1 ZINC000100320709 222458505 /nfs/dbraw/zinc/45/85/05/222458505.db2.gz VBDMJABYVBYIMG-SZPZYZBQSA-N 0 0 378.556 7.322 10 0 GKAERN CC(C)(C)CCn1nc(-c2ccc(O)cc2O)c2cccc(C(F)(F)F)c21 ZINC000504206360 527678398 /nfs/dbraw/zinc/67/83/98/527678398.db2.gz MRQUSXQYLNLJJX-UHFFFAOYSA-N 0 0 378.394 5.570 10 0 GKAERN CC(C)(C)CCn1nc2c(cccc2C(F)(F)F)c1-c1ccc(O)cc1O ZINC000504206316 527678551 /nfs/dbraw/zinc/67/85/51/527678551.db2.gz HGWWSRNSAWNHPO-UHFFFAOYSA-N 0 0 378.394 5.570 10 0 GKAERN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)/C=C/C(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000255003965 527807459 /nfs/dbraw/zinc/80/74/59/527807459.db2.gz HTJZKHLYRXPLLS-LUCRXVEUSA-N 0 0 392.580 5.551 10 0 GKAERN CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000255004331 527815045 /nfs/dbraw/zinc/81/50/45/527815045.db2.gz YZXZAUAIVAZWFN-BPIQYHPVSA-N 0 0 394.596 5.775 10 0 GKAERN CCCCCn1c(C(=O)c2ccc(Cl)c3ccccc23)cc2ccccc21 ZINC000504031046 528286246 /nfs/dbraw/zinc/28/62/46/528286246.db2.gz LUJKEWPBGDKOBG-UHFFFAOYSA-N 0 0 375.899 6.869 10 0 GKAERN CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 ZINC000013548104 560219694 /nfs/dbraw/zinc/21/96/94/560219694.db2.gz AWBZPJQUWZBRII-CXDHQSPESA-N 0 0 384.648 7.453 10 0 in-vitro GKAERN O=C(NCCCc1ccccc1)c1ccc(-c2cccc(C(F)(F)F)c2)s1 ZINC000023309977 570236876 /nfs/dbraw/zinc/23/68/76/570236876.db2.gz OLIQVRVWHWLOQK-UHFFFAOYSA-N 0 0 389.442 5.797 10 0 GKAERN O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc(Cl)cc1 ZINC000048534096 570250999 /nfs/dbraw/zinc/25/09/99/570250999.db2.gz HVCSIXLFGYFMMX-JXMROGBWSA-N 0 0 392.669 6.559 10 0 GKAERN O=C(/C=C/c1ccc(-c2ccco2)s1)OCc1ccc(Br)cc1 ZINC000048545253 570251365 /nfs/dbraw/zinc/25/13/65/570251365.db2.gz KVSHIWFZAQLQCH-CSKARUKUSA-N 0 0 389.270 5.527 10 0 GKAERN O=C(CSc1cccc2cccnc21)Nc1nc(C(F)(F)F)ccc1Cl ZINC000020494407 570263949 /nfs/dbraw/zinc/26/39/49/570263949.db2.gz ZPQAJFXDNNVONH-UHFFFAOYSA-N 0 0 397.809 5.033 10 0 GKAERN CN(C)c1ccc(Oc2ccc3c(c2)CC[C@H]2[C@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)cc1 ZINC000215697756 570290659 /nfs/dbraw/zinc/29/06/59/570290659.db2.gz ULYOBMCBSNBRSQ-WSKLTFMVSA-N 0 0 389.539 5.970 10 0 GKAERN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@@]12N=NC[C@@H]2c1ccc(Cl)cc1 ZINC000102934472 570293228 /nfs/dbraw/zinc/29/32/28/570293228.db2.gz OAQHVOFDSXZHLQ-OIBXWCBGSA-N 0 0 388.854 5.645 10 0 GKAERN CCc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc([C@@H](C)CC)cc2)cc1 ZINC000023328979 570312142 /nfs/dbraw/zinc/31/21/42/570312142.db2.gz DGUDPYRKDYEBJP-SFHVURJKSA-N 0 0 382.507 6.129 10 0 GKAERN Cc1ccc(Cc2nc(CN(C)[C@@H](C)c3cccc4ccccc43)cs2)cc1 ZINC000023432471 570323740 /nfs/dbraw/zinc/32/37/40/570323740.db2.gz JGOOZZRJBDKMJQ-IBGZPJMESA-N 0 0 386.564 6.389 10 0 GKAERN CCCCc1ccc(C(=O)c2ccc(C(=O)c3ccc(CCCC)cc3)cc2)cc1 ZINC000003048138 570326983 /nfs/dbraw/zinc/32/69/83/570326983.db2.gz OAPGCIDHPACKLE-UHFFFAOYSA-N 0 0 398.546 6.834 10 0 GKAERN Clc1ccc(-c2csc3nc(Cc4cccs4)nc(Cl)c23)cc1 ZINC000003887729 570353258 /nfs/dbraw/zinc/35/32/58/570353258.db2.gz XCVVNEHICVDLHU-UHFFFAOYSA-N 0 0 377.321 6.317 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1F)[C@H]2O ZINC000118919381 570367638 /nfs/dbraw/zinc/36/76/38/570367638.db2.gz GHADLRZNVTVRDC-IALSGACSSA-N 0 0 396.546 5.504 10 0 GKAERN CC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccccc1OC ZINC000005468178 570440794 /nfs/dbraw/zinc/44/07/94/570440794.db2.gz DBAHSRSGKLEKNI-AIGSXMQWSA-N 0 0 383.491 5.567 10 0 GKAERN CC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccccc1OC ZINC000005469021 570441299 /nfs/dbraw/zinc/44/12/99/570441299.db2.gz DBAHSRSGKLEKNI-YDGLAMGXSA-N 0 0 383.491 5.567 10 0 GKAERN COc1ccc(N(C(=O)Nc2ccccc2N)[C@@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000005658520 570450277 /nfs/dbraw/zinc/45/02/77/570450277.db2.gz GHVOMQGFLFAGFS-HNNXBMFYSA-N 0 0 381.520 5.387 10 0 GKAERN O=C(Nc1ccccc1Oc1ccccc1F)c1ccccc1Br ZINC000006222337 570472682 /nfs/dbraw/zinc/47/26/82/570472682.db2.gz ORLPAAMAMGXGLU-UHFFFAOYSA-N 0 0 386.220 5.633 10 0 GKAERN COc1ccc([C@@H]2CCN(C[C@H]3CC=CCC3)c3c(C)cccc3S2)cc1 ZINC000012217252 570627184 /nfs/dbraw/zinc/62/71/84/570627184.db2.gz CGDADRJELPGCOR-UGKGYDQZSA-N 0 0 379.569 6.403 10 0 GKAERN N#Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)cc1 ZINC000048544654 570659700 /nfs/dbraw/zinc/65/97/00/570659700.db2.gz OXGDAKHTOAALDF-ZRDIBKRKSA-N 0 0 382.341 5.489 10 0 GKAERN Cc1oc(-c2cccc3ccccc32)nc1CN(C)Cc1ccnc2ccccc12 ZINC000055324988 570691171 /nfs/dbraw/zinc/69/11/71/570691171.db2.gz AJTZLFIOEVBIFU-UHFFFAOYSA-N 0 0 393.490 5.983 10 0 GKAERN Fc1ccc(F)c(CSc2nnc(-c3ccco3)n2-c2ccccc2F)c1 ZINC000004357328 570697219 /nfs/dbraw/zinc/69/72/19/570697219.db2.gz CGBIQAXYZAJUBW-UHFFFAOYSA-N 0 0 387.386 5.237 10 0 GKAERN COc1ccccc1CNCc1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000013720287 570780159 /nfs/dbraw/zinc/78/01/59/570780159.db2.gz KOUITJACEINMJM-UHFFFAOYSA-N 0 0 397.902 5.226 10 0 GKAERN COc1cc(O)c(-c2cc3ccc(O)cc3o2)cc1C/C=C(\C)CCC=C(C)C ZINC000101773771 570831308 /nfs/dbraw/zinc/83/13/08/570831308.db2.gz JJJOOKQRYNKWSL-CAOOACKPSA-N 0 0 392.495 6.755 10 0 biogenic GKAERN NC(=S)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccccc1 ZINC000051330186 570927336 /nfs/dbraw/zinc/92/73/36/570927336.db2.gz CXJOHFAFCORDQQ-OAMQYNQWSA-N 0 0 381.932 5.180 10 0 GKAERN CC(C)=CCC[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 ZINC000004096609 574412198 /nfs/dbraw/zinc/41/21/98/574412198.db2.gz PKEPPDGGTSZLBL-SKCNUYALSA-N 0 0 384.648 7.309 10 0 endogenous,in-man GKAERN CC(C)=CCC[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 ZINC000004096711 574412209 /nfs/dbraw/zinc/41/22/09/574412209.db2.gz PKEPPDGGTSZLBL-MHTUSTLXSA-N 0 0 384.648 7.309 10 0 endogenous,in-man GKAERN CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]2[C@@]23CC[C@@H]1C=C2C(=O)O/C3=C\CCC ZINC000036434727 574414353 /nfs/dbraw/zinc/41/43/53/574414353.db2.gz UBBRXVRQZJSDAK-ZYOGOOCNSA-N 0 0 380.484 5.127 10 0 endogenous,in-man GKAERN O=S(=O)(Nc1cccc(-c2cc3ccccc3[nH]2)c1)c1cccc(Cl)c1 ZINC000015868411 210178372 /nfs/dbraw/zinc/17/83/72/210178372.db2.gz CWDMGGTXWIUSHC-UHFFFAOYSA-N 0 0 382.872 5.289 10 0 GKAERN CCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(CCC)cc3)cc2)CC1 ZINC000248290253 222730611 /nfs/dbraw/zinc/73/06/11/222730611.db2.gz SDVNCRWWXQQQNG-HZCBDIJESA-N 0 0 378.556 7.322 10 0 GKAERN Cc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)c3cccs3)c2)cc1 ZINC000006735111 209674343 /nfs/dbraw/zinc/67/43/43/209674343.db2.gz ZRVHTOGLUHWREZ-NRFANRHFSA-N 0 0 394.521 5.087 10 0 GKAERN CCCCCCOc1ccc(C(=O)Nc2ccc(C)cc2Br)cc1 ZINC000005951235 209624578 /nfs/dbraw/zinc/62/45/78/209624578.db2.gz CLWKGMOKXSAHMR-UHFFFAOYSA-N 0 0 390.321 5.969 10 0 GKAERN Cc1cc(C)cc(NC(=O)CCCCCCCC(=O)Nc2cc(C)cc(C)c2)c1 ZINC000005724835 209611528 /nfs/dbraw/zinc/61/15/28/209611528.db2.gz YKXZPJXJIPMXFC-UHFFFAOYSA-N 0 0 394.559 6.228 10 0 GKAERN O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1cccc2ccccc21 ZINC000005705002 209611027 /nfs/dbraw/zinc/61/10/27/209611027.db2.gz NEFSQXLHBVWMLD-UHFFFAOYSA-N 0 0 399.302 6.522 10 0 GKAERN CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1CCc1ccccc1 ZINC000005482032 209597214 /nfs/dbraw/zinc/59/72/14/209597214.db2.gz SGHXCRNQPKIFBD-UHFFFAOYSA-N 0 0 385.551 6.971 10 0 GKAERN CCCC[C@@H](c1cc2ccccc2n1Cc1ccccc1)n1nnc2ccccc21 ZINC000005309738 209587251 /nfs/dbraw/zinc/58/72/51/209587251.db2.gz HOUXVICJBSOPQE-VWLOTQADSA-N 0 0 394.522 6.214 10 0 GKAERN CC(C)Oc1ccc(C(=O)Nc2nc3c(cccc3Br)s2)cc1 ZINC000004348653 209481568 /nfs/dbraw/zinc/48/15/68/209481568.db2.gz JQVHMCDAJIVOGZ-UHFFFAOYSA-N 0 0 391.290 5.098 10 0 GKAERN CCCOc1ccc(-c2csc(NC(=O)c3ccc(C(C)C)cc3)n2)cc1 ZINC000002609230 209371443 /nfs/dbraw/zinc/37/14/43/209371443.db2.gz LNRYKXQDYOVWAU-UHFFFAOYSA-N 0 0 380.513 5.975 10 0 GKAERN O=C(Nc1c(Cl)nsc1-c1ccccc1Cl)Nc1ccc(Cl)cc1 ZINC000002555871 209369910 /nfs/dbraw/zinc/36/99/10/209369910.db2.gz TZLBFJPKDMHTHA-UHFFFAOYSA-N 0 0 398.702 6.414 10 0 GKAERN Clc1cc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)cc(Cl)n1 ZINC000002383517 209359756 /nfs/dbraw/zinc/35/97/56/209359756.db2.gz NOLMDEKZGCVXSS-UHFFFAOYSA-N 0 0 379.268 5.340 10 0 GKAERN CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)c1ccccc1C ZINC000001973864 209343031 /nfs/dbraw/zinc/34/30/31/209343031.db2.gz MACOCYVPZVFWCW-UHFFFAOYSA-N 0 0 393.508 5.715 10 0 GKAERN COC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CC[C@H](C)C2 ZINC000001904882 209342551 /nfs/dbraw/zinc/34/25/51/209342551.db2.gz ZAWQMVCLACZXNF-JQVXPOPVSA-N 0 0 397.540 5.435 10 0 GKAERN CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)c1cccc(F)c1 ZINC000001921945 209342576 /nfs/dbraw/zinc/34/25/76/209342576.db2.gz AHWZDPRITPGGEN-UHFFFAOYSA-N 0 0 397.471 5.546 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1C ZINC000001924834 209342357 /nfs/dbraw/zinc/34/23/57/209342357.db2.gz OSWDMDPMTJSZJR-RUDMXATFSA-N 0 0 394.696 5.462 10 0 GKAERN Brc1ccc(Nc2ncnc3scc(-c4ccccc4)c32)cc1 ZINC000001467910 209329654 /nfs/dbraw/zinc/32/96/54/209329654.db2.gz LCURDJYIFZNNHK-UHFFFAOYSA-N 0 0 382.286 5.864 10 0 GKAERN OCc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1 ZINC000034783423 209245679 /nfs/dbraw/zinc/24/56/79/209245679.db2.gz OMPUJWLIMRXJMQ-UHFFFAOYSA-N 0 0 383.516 5.658 10 0 GKAERN O=C(Nc1cncs1)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1 ZINC000090624081 209237303 /nfs/dbraw/zinc/23/73/03/209237303.db2.gz LMXINQNRVYXBMT-UHFFFAOYSA-N 0 0 398.793 5.860 10 0 GKAERN c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000005332069 209231621 /nfs/dbraw/zinc/23/16/21/209231621.db2.gz UPUDKFRNQCHDPB-UHFFFAOYSA-N 0 0 383.494 7.750 10 0 GKAERN COC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000001921952 212260593 /nfs/dbraw/zinc/26/05/93/212260593.db2.gz GJHHOBXDYJCINR-LBPRGKRZSA-N 0 0 389.492 5.077 10 0 GKAERN Cc1ccc(-c2csc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000001937204 212259893 /nfs/dbraw/zinc/25/98/93/212259893.db2.gz KTUXABMSHZDJQD-WEVVVXLNSA-N 0 0 389.307 6.077 10 0 GKAERN CCCCOc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3)n2)cc1 ZINC000001974192 212261708 /nfs/dbraw/zinc/26/17/08/212261708.db2.gz PACPIILBNPFBTO-NTEUORMPSA-N 0 0 378.497 5.641 10 0 GKAERN Cc1sc(NC(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1 ZINC000001974256 212261412 /nfs/dbraw/zinc/26/14/12/212261412.db2.gz HRNNDOYLQQOEDH-DHZHZOJOSA-N 0 0 389.307 6.077 10 0 GKAERN CCCCOc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000001930459 212260807 /nfs/dbraw/zinc/26/08/07/212260807.db2.gz HUDPMQKWWPHSCP-IZZDOVSWSA-N 0 0 397.824 6.190 10 0 GKAERN C/C=C(\C)[C@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)cc(=O)c1C ZINC000013307930 209193906 /nfs/dbraw/zinc/19/39/06/209193906.db2.gz VKAOERDMNZUNBK-IUGPZQAISA-N 0 0 386.532 5.301 10 0 in-vitro GKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034368057 209192965 /nfs/dbraw/zinc/19/29/65/209192965.db2.gz KIULDMFHZZHYKZ-DPAQBDIFSA-N 0 0 384.648 7.165 10 0 in-vitro GKAERN Cc1ccc2c(c1)N(C(=O)[C@H]1CCCO1)C(C)(C)c1ssc(=S)c1-2 ZINC000001018037 212206320 /nfs/dbraw/zinc/20/63/20/212206320.db2.gz ILCFIIYXWUUDEV-CYBMUJFWSA-N 0 0 377.556 5.275 10 0 GKAERN CCCCC[C@H]1CC[C@H](CC[C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 ZINC000100041629 212158348 /nfs/dbraw/zinc/15/83/48/212158348.db2.gz LQQUELXLCCXQAX-COPRSSIGSA-N 0 0 376.575 8.406 10 0 GKAERN CC(C)n1c(/C=C/[C@@H]2CC(=O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc21 ZINC000100515500 212157627 /nfs/dbraw/zinc/15/76/27/212157627.db2.gz ZGDYKLKDTFTSJY-TZZQJPOUSA-N 0 0 391.442 5.799 10 0 GKAERN Cc1cc(OC(=O)c2cccs2)c(C(C)C)cc1I ZINC000031576664 212160542 /nfs/dbraw/zinc/16/05/42/212160542.db2.gz SVXOTJQFDBTJBZ-UHFFFAOYSA-N 0 0 386.254 5.004 10 0 GKAERN CCS(=O)(=O)c1ccc(OC)c2[nH]c(C)c(Sc3ccc(Cl)cc3)c21 ZINC000090530401 212151194 /nfs/dbraw/zinc/15/11/94/212151194.db2.gz UJSRTZVTIBKRAZ-UHFFFAOYSA-N 0 0 395.933 5.083 10 0 GKAERN O=C1O[C@@H](c2ccccc2)CCC2=C1CC(c1ccccc1)(c1ccccc1)O2 ZINC000090662816 212150740 /nfs/dbraw/zinc/15/07/40/212150740.db2.gz ZIVBLRBJKLWCQG-HSZRJFAPSA-N 0 0 382.459 5.683 10 0 GKAERN Cc1cccc(N2O[C@H](c3ccccc3)C[C@@H]2c2ccc(-c3ccccc3)cc2)c1 ZINC000256002323 212138868 /nfs/dbraw/zinc/13/88/68/212138868.db2.gz STAPOHCBRJJQLB-IZLXSDGUSA-N 0 0 391.514 7.286 10 0 GKAERN Cc1ncc(NC(=O)CC2CCCC2)n1-c1nc(-c2ccc(C)cc2)cs1 ZINC000032508787 212109578 /nfs/dbraw/zinc/10/95/78/212109578.db2.gz DWCZUNLARYHNKA-UHFFFAOYSA-N 0 0 380.517 5.131 10 0 GKAERN CC(C)c1ccc(/C=C/C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1 ZINC000001974136 203924159 /nfs/dbraw/zinc/92/41/59/203924159.db2.gz VKFYPOPLKNTEOM-FMIVXFBMSA-N 0 0 382.916 6.239 10 0 GKAERN COc1ccccc1-c1c(C)nn2c1nc(C)cc2N[C@@H]1CCCc2ccccc21 ZINC000003063565 203985639 /nfs/dbraw/zinc/98/56/39/203985639.db2.gz YRMXZXSXPJDRPK-OAQYLSRUSA-N 0 0 398.510 5.511 10 0 GKAERN CCCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2-c1ccc(OCC)cc1 ZINC000002614997 203950510 /nfs/dbraw/zinc/95/05/10/203950510.db2.gz GFQWYSBOMMOIDI-UHFFFAOYSA-N 0 0 381.472 5.303 10 0 GKAERN CN(C)c1ccc(Oc2ccc3c(c2)CC[C@@H]2[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)cc1 ZINC000004347810 204040711 /nfs/dbraw/zinc/04/07/11/204040711.db2.gz ULYOBMCBSNBRSQ-IGRGDXOOSA-N 0 0 389.539 5.970 10 0 GKAERN FC(F)(F)c1ccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)cc1 ZINC000003697413 204019524 /nfs/dbraw/zinc/01/95/24/204019524.db2.gz IHVDRHXLASXFSW-UHFFFAOYSA-N 0 0 397.400 6.053 10 0 GKAERN Cc1cccc2c(C)cc(SCC(=O)Nc3ccc(Cl)cc3Cl)nc12 ZINC000004801554 204077500 /nfs/dbraw/zinc/07/75/00/204077500.db2.gz DIIAEKREXHBXLW-UHFFFAOYSA-N 0 0 391.323 5.889 10 0 GKAERN CSc1cccc(Nc2cc(C(=O)NC3CCCC3)c3ccccc3n2)c1 ZINC000004911414 204089772 /nfs/dbraw/zinc/08/97/72/204089772.db2.gz KKSLMNBCZMQCJU-UHFFFAOYSA-N 0 0 377.513 5.373 10 0 GKAERN O=C(Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1)c1ccco1 ZINC000004602771 204057113 /nfs/dbraw/zinc/05/71/13/204057113.db2.gz JOBFAGZPZZJJFZ-UHFFFAOYSA-N 0 0 381.737 5.996 10 0 GKAERN CCCCCCOc1ccc(C(=O)NC2CCCCCCCCCCC2)cc1 ZINC000005951181 204158578 /nfs/dbraw/zinc/15/85/78/204158578.db2.gz VXAIVAKBXKBQED-UHFFFAOYSA-N 0 0 387.608 7.049 10 0 GKAERN Fc1ccc([C@H](c2c[nH]cc2-c2ccc(Cl)c(Cl)c2)n2ccnc2)cc1 ZINC000005974158 204160309 /nfs/dbraw/zinc/16/03/09/204160309.db2.gz MFVIYKYXLRUUAJ-HXUWFJFHSA-N 0 0 386.257 5.962 10 0 GKAERN Cc1cc(OCC(=O)NC2CCCCCCCCCCC2)cc(C)c1Cl ZINC000005540024 204139216 /nfs/dbraw/zinc/13/92/16/204139216.db2.gz KJZNPRNWBPNQTL-UHFFFAOYSA-N 0 0 379.972 6.125 10 0 GKAERN COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000005660967 204144458 /nfs/dbraw/zinc/14/44/58/204144458.db2.gz WBONPZANKCSQDY-UHFFFAOYSA-N 0 0 398.595 5.927 10 0 GKAERN COc1ccc(CCC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 ZINC000006216618 204170966 /nfs/dbraw/zinc/17/09/66/204170966.db2.gz ATYAVWMQONVURE-UHFFFAOYSA-N 0 0 392.524 5.269 10 0 GKAERN Cc1cc(OCC(=O)Nc2ccccc2Cl)c(C(C)C)cc1Br ZINC000006233081 204171352 /nfs/dbraw/zinc/17/13/52/204171352.db2.gz ZHQCLZYCXGKIJT-UHFFFAOYSA-N 0 0 396.712 5.552 10 0 GKAERN Cc1sc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 ZINC000006254851 204172687 /nfs/dbraw/zinc/17/26/87/204172687.db2.gz FZAYSLWNGKXXML-UHFFFAOYSA-N 0 0 378.284 6.069 10 0 GKAERN Clc1ccc(OCCCn2c(/C=C/c3ccco3)nc3ccccc32)cc1 ZINC000006400356 204176653 /nfs/dbraw/zinc/17/66/53/204176653.db2.gz YRLJYSVNVFBTAT-OUKQBFOZSA-N 0 0 378.859 5.922 10 0 GKAERN O=C(Nc1ccc(OCc2ccccc2)cc1)c1sc2ccccc2c1Cl ZINC000006597297 204186742 /nfs/dbraw/zinc/18/67/42/204186742.db2.gz NKDBEINRLZBPAY-UHFFFAOYSA-N 0 0 393.895 6.386 10 0 GKAERN O=C(Cn1c2ccccc2nc1-c1ccc(F)cc1)Nc1cccc(Cl)c1 ZINC000008787315 204291395 /nfs/dbraw/zinc/29/13/95/204291395.db2.gz FSPHSJZKGXLBQX-UHFFFAOYSA-N 0 0 379.822 5.135 10 0 GKAERN Clc1ccc(-c2csc(SCc3ccc(Br)cc3)n2)cc1 ZINC000012129730 204374210 /nfs/dbraw/zinc/37/42/10/204374210.db2.gz YARYPPGIZDHWHM-UHFFFAOYSA-N 0 0 396.762 6.518 10 0 GKAERN CCCCc1nc(CN2CCc3c4ccccc4[nH]c3[C@@H]2c2cccc(C)n2)c[nH]1 ZINC000012195137 204381334 /nfs/dbraw/zinc/38/13/34/204381334.db2.gz KENJRCHSIPZBIR-VWLOTQADSA-N 0 0 399.542 5.085 10 0 GKAERN C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)cc(=O)c1C ZINC000013307932 209172972 /nfs/dbraw/zinc/17/29/72/209172972.db2.gz VKAOERDMNZUNBK-ZOHZAYCGSA-N 0 0 386.532 5.301 10 0 in-vitro GKAERN COc1ccccc1CNCc1cccc(OC)c1OCc1ccccc1Cl ZINC000013720290 204507605 /nfs/dbraw/zinc/50/76/05/204507605.db2.gz ALSCRKZQCKLNGG-UHFFFAOYSA-N 0 0 397.902 5.226 10 0 GKAERN Cc1ccc(NC(=S)Nc2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1 ZINC000033886204 204967232 /nfs/dbraw/zinc/96/72/32/204967232.db2.gz DOUVKIRRNHPEFY-UHFFFAOYSA-N 0 0 388.496 5.259 10 0 GKAERN CC[C@@]1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F ZINC000036479189 205017617 /nfs/dbraw/zinc/01/76/17/205017617.db2.gz HPZZTKGICNGATO-QGZVFWFLSA-N 0 0 386.776 5.543 10 0 GKAERN COc1cc(-c2noc(-c3ccc(C)cc3)n2)ccc1OCc1ccc(F)cc1 ZINC000037553328 205028244 /nfs/dbraw/zinc/02/82/44/205028244.db2.gz JCELNMDCJZFOBB-UHFFFAOYSA-N 0 0 390.414 5.439 10 0 GKAERN O=C(Cn1c2ccccc2nc1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 ZINC000040307369 205061875 /nfs/dbraw/zinc/06/18/75/205061875.db2.gz JPINOXRKDZGUGH-UHFFFAOYSA-N 0 0 396.277 5.649 10 0 GKAERN Nc1c(Nc2cc(F)ccc2F)ncnc1Nc1cc(Cl)ccc1Cl ZINC000040778386 205071874 /nfs/dbraw/zinc/07/18/74/205071874.db2.gz WXNGJTIRKLYSNE-UHFFFAOYSA-N 0 0 382.201 5.131 10 0 GKAERN Nc1c(Nc2ccc(Cl)cc2)ncnc1Oc1ccc(Br)cc1 ZINC000040782229 205072121 /nfs/dbraw/zinc/07/21/21/205072121.db2.gz TTWGWLDIKQDAOE-UHFFFAOYSA-N 0 0 391.656 5.011 10 0 GKAERN CCOc1cc(C(=O)Oc2ccc(Cl)c(C)c2)cc(OCC)c1OCC ZINC000040883285 205074111 /nfs/dbraw/zinc/07/41/11/205074111.db2.gz FGFBIUKWEGWWBP-UHFFFAOYSA-N 0 0 378.852 5.064 10 0 GKAERN Cc1ccc(C)c(-n2cc(CN(C)[C@@H](C)c3ccncn3)c(-c3ccccc3)n2)c1 ZINC000055385436 205147052 /nfs/dbraw/zinc/14/70/52/205147052.db2.gz RIPOLFGJUTUGAO-FQEVSTJZSA-N 0 0 397.526 5.139 10 0 GKAERN CC(C)COc1ccc(C=O)cc1Cn1c(-c2ccccc2)cc2ccccc21 ZINC000059871622 205180472 /nfs/dbraw/zinc/18/04/72/205180472.db2.gz VIQUDMJRJVWHIU-UHFFFAOYSA-N 0 0 383.491 6.204 10 0 GKAERN O=C(Nc1nc2ccccc2s1)c1ccc2nc(Cc3ccccc3)oc2c1 ZINC000064967859 205202870 /nfs/dbraw/zinc/20/28/70/205202870.db2.gz KUNCTPXDGABSNK-UHFFFAOYSA-N 0 0 385.448 5.281 10 0 GKAERN COc1c(F)cc(NC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1F ZINC000071997814 205301630 /nfs/dbraw/zinc/30/16/30/205301630.db2.gz PXWZIGWZDJKJGN-MRVPVSSYSA-N 0 0 375.202 5.163 10 0 GKAERN Cc1ccc(Nc2nc(Nc3cc(Cl)ccc3Cl)nc3ccccc32)cc1 ZINC000072260447 205318723 /nfs/dbraw/zinc/31/87/23/205318723.db2.gz XRCKFNPQRNZRFN-UHFFFAOYSA-N 0 0 395.293 6.732 10 0 GKAERN COc1cccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c1 ZINC000072260512 205319401 /nfs/dbraw/zinc/31/94/01/205319401.db2.gz ATVMPOMMUUAFAP-UHFFFAOYSA-N 0 0 390.874 5.648 10 0 GKAERN COc1ccc(Nc2nc(Nc3cccc(Cl)c3C)nc3ccccc32)cc1 ZINC000072261050 205319511 /nfs/dbraw/zinc/31/95/11/205319511.db2.gz CCXUUKLTQUWMIB-UHFFFAOYSA-N 0 0 390.874 6.087 10 0 GKAERN C[C@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc21)c1cccc2ccccc21 ZINC000073196659 205355986 /nfs/dbraw/zinc/35/59/86/205355986.db2.gz XXNUFRHVPZASID-HNNXBMFYSA-N 0 0 380.451 5.657 10 0 GKAERN CC[C@H](NC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CO ZINC000096346588 205560180 /nfs/dbraw/zinc/56/01/80/205560180.db2.gz JYKVWAIMNLZUFM-JOCHJYFZSA-N 0 0 399.616 5.492 10 0 GKAERN CC(=O)c1ccc(-c2ccc(Nc3cncc4sc(C(N)=O)cc43)cc2)cc1 ZINC000211868096 205924732 /nfs/dbraw/zinc/92/47/32/205924732.db2.gz GBRZQANTJSZBNR-UHFFFAOYSA-N 0 0 387.464 5.008 10 0 GKAERN C[C@H]1CCC[C@H](C)N1NC(=O)c1c2ccccc2n(-c2ccccc2)c1Cl ZINC000211836971 205925046 /nfs/dbraw/zinc/92/50/46/205925046.db2.gz WXOHSRHQSINFQQ-HOTGVXAUSA-N 0 0 381.907 5.192 10 0 GKAERN O=C(Nc1c(-c2ccccc2)nc2scc(-c3ccccc3)n21)c1ccccc1 ZINC000090624296 206298960 /nfs/dbraw/zinc/29/89/60/206298960.db2.gz BWMQJZULSKVMMI-UHFFFAOYSA-N 0 0 395.487 5.982 10 0 GKAERN CCOc1cccc2sc(-n3c(=O)c4ccccc4nc3-c3ccccc3)nc21 ZINC000090473068 206299110 /nfs/dbraw/zinc/29/91/10/206299110.db2.gz ICSRBRCFIUMVGA-UHFFFAOYSA-N 0 0 399.475 5.061 10 0 GKAERN O=C(Nc1cnccn1)c1ccc(Cl)c(-c2ccc(-c3ccccc3)cc2)c1 ZINC000034613416 206304486 /nfs/dbraw/zinc/30/44/86/206304486.db2.gz UIMRUKFBTILVAP-UHFFFAOYSA-N 0 0 385.854 5.716 10 0 GKAERN COc1ccc(-c2nc3ccccc3n2Cc2ccc3ccccc3c2)cc1OC ZINC000001473078 206384416 /nfs/dbraw/zinc/38/44/16/206384416.db2.gz ZPZZNSYATIDGDI-UHFFFAOYSA-N 0 0 394.474 5.922 10 0 GKAERN CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccccc1C ZINC000001935381 206394286 /nfs/dbraw/zinc/39/42/86/206394286.db2.gz LVMDXPUAHABVRN-UHFFFAOYSA-N 0 0 399.899 5.806 10 0 GKAERN COc1cc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)ccc1OC(C)C ZINC000001945528 206394350 /nfs/dbraw/zinc/39/43/50/206394350.db2.gz WEKMAEGRKIVBDG-PKNBQFBNSA-N 0 0 379.378 5.153 10 0 GKAERN O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc(OCc2ccccc2)cc1 ZINC000001939792 206394355 /nfs/dbraw/zinc/39/43/55/206394355.db2.gz UFHUTRCSUVOXQX-BUHFOSPRSA-N 0 0 398.289 6.224 10 0 GKAERN O=C(/C=C/c1c(Cl)cccc1Cl)Nc1nc(-c2ccccc2)cs1 ZINC000001939859 206394363 /nfs/dbraw/zinc/39/43/63/206394363.db2.gz FTABOCLHLHOWFB-MDZDMXLPSA-N 0 0 375.280 5.769 10 0 GKAERN Cc1c(Cl)cccc1NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000001925892 206394448 /nfs/dbraw/zinc/39/44/48/206394448.db2.gz VVXYKOLHMFWSQC-NTCAYCPXSA-N 0 0 377.871 5.879 10 0 GKAERN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000001925982 206394464 /nfs/dbraw/zinc/39/44/64/206394464.db2.gz WAMCUWGOEHYPBF-MDWZMJQESA-N 0 0 398.289 6.224 10 0 GKAERN CC(C)c1cccc(C(C)C)c1NC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000001946660 206394587 /nfs/dbraw/zinc/39/45/87/206394587.db2.gz JUEGADGKQMAGBV-PKNBQFBNSA-N 0 0 376.327 6.892 10 0 GKAERN COc1ccc(/C=C/C(=O)Nc2c(C)cc(C)cc2Cl)cc1Br ZINC000001986188 206396314 /nfs/dbraw/zinc/39/63/14/206396314.db2.gz DTVQZQQVNWCBRS-FNORWQNLSA-N 0 0 394.696 5.380 10 0 GKAERN COC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc(C)c1-c1ccccc1 ZINC000001979051 206396462 /nfs/dbraw/zinc/39/64/62/206396462.db2.gz MHHLWCHYACQHIK-UHFFFAOYSA-N 0 0 391.448 5.509 10 0 GKAERN C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2 ZINC000002948155 206448611 /nfs/dbraw/zinc/44/86/11/206448611.db2.gz MZJXHYNBGBMBBI-YOEHRIQHSA-N 0 0 395.528 5.128 10 0 GKAERN CCCCn1c([C@@H](Cc2ccccc2)n2nnc3ccccc32)cc2ccccc21 ZINC000005310469 206604772 /nfs/dbraw/zinc/60/47/72/206604772.db2.gz WCJXVQUGNBIWCT-AREMUKBSSA-N 0 0 394.522 6.018 10 0 GKAERN Oc1cc(O)cc(CCC/C=C\CCCCCCCc2cc(O)cc(O)c2)c1 ZINC000049180909 211458250 /nfs/dbraw/zinc/45/82/50/211458250.db2.gz JDIDEXHTJXTVES-HYXAFXHYSA-N 0 0 384.516 5.971 10 0 GKAERN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@]12N=NC[C@@H]2c1ccc(Cl)cc1 ZINC000102934468 211419742 /nfs/dbraw/zinc/41/97/42/211419742.db2.gz OAQHVOFDSXZHLQ-WTIAFYNJSA-N 0 0 388.854 5.645 10 0 GKAERN COc1ccc(/C=C/c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)cc1 ZINC000006305486 206647944 /nfs/dbraw/zinc/64/79/44/206647944.db2.gz QFALBGWRCPAMSN-QGOAFFKASA-N 0 0 396.534 6.561 10 0 GKAERN Cc1ccc(C)c(-n2cnc3cc(C(=O)NCc4ccccc4Cl)ccc32)c1 ZINC000095619249 211282284 /nfs/dbraw/zinc/28/22/84/211282284.db2.gz CZSLEMCYYGEGKP-UHFFFAOYSA-N 0 0 389.886 5.226 10 0 in-vitro GKAERN COCc1cc2c(ncn2C)c(F)c1Nc1ccc(Br)cc1Cl ZINC000090411752 211187052 /nfs/dbraw/zinc/18/70/52/211187052.db2.gz AFHLDEYIEXNJIN-UHFFFAOYSA-N 0 0 398.663 5.018 10 0 GKAERN CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 ZINC000083436405 211164623 /nfs/dbraw/zinc/16/46/23/211164623.db2.gz IZTZLYGDXPHVQF-UHFFFAOYSA-N 0 0 382.500 5.807 10 0 GKAERN CC(=O)Nc1cccc(Nc2nc3ccccc3c(NCc3ccc(C)cc3)n2)c1 ZINC000072260618 211084144 /nfs/dbraw/zinc/08/41/44/211084144.db2.gz XNTIHGVTFPZDLT-UHFFFAOYSA-N 0 0 397.482 5.252 10 0 GKAERN CCOC(=O)c1sc2nc(C)nc(Nc3cccc(Cl)c3Cl)c2c1C ZINC000072260949 211084130 /nfs/dbraw/zinc/08/41/30/211084130.db2.gz FXMADNMHQCKYQQ-UHFFFAOYSA-N 0 0 396.299 5.535 10 0 GKAERN Cc1ccc(CNc2nc(Nc3ccc(F)cc3F)nc3ccccc32)cc1 ZINC000072260648 211083960 /nfs/dbraw/zinc/08/39/60/211083960.db2.gz FXHMQLHDDOGPDI-UHFFFAOYSA-N 0 0 376.410 5.572 10 0 GKAERN COC(=O)c1cccc(Nc2nc3ccccc3c(NCc3ccc(C)cc3)n2)c1 ZINC000072260624 211083820 /nfs/dbraw/zinc/08/38/20/211083820.db2.gz BOQPFEZTUDQMJQ-UHFFFAOYSA-N 0 0 398.466 5.081 10 0 GKAERN Cc1ccc(O)c(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c1 ZINC000072260536 211083825 /nfs/dbraw/zinc/08/38/25/211083825.db2.gz WHZOIFHNUXDUMK-UHFFFAOYSA-N 0 0 390.874 5.653 10 0 GKAERN Cc1ccc(Nc2nc(Nc3ccc4c(c3)OCCO4)nc3ccccc32)cc1 ZINC000072260460 211082942 /nfs/dbraw/zinc/08/29/42/211082942.db2.gz UMFMRJHGVCYDCX-UHFFFAOYSA-N 0 0 384.439 5.197 10 0 GKAERN Cc1ccc(Nc2nc(Nc3ccc(Cl)cc3Cl)nc3ccccc32)cc1 ZINC000072260446 211082863 /nfs/dbraw/zinc/08/28/63/211082863.db2.gz QDLWHPTVGQMKRJ-UHFFFAOYSA-N 0 0 395.293 6.732 10 0 GKAERN Cc1cc(C)cc(-c2nc(N)sc2-c2ccnc(NCc3ccccc3)c2)c1 ZINC000067961776 211030446 /nfs/dbraw/zinc/03/04/46/211030446.db2.gz BOQIDAKEFMFWHT-UHFFFAOYSA-N 0 0 386.524 5.683 10 0 GKAERN CCOc1ccc(/C=C/C(=O)Oc2c(C)cc(Br)cc2C)cc1 ZINC000040883754 210798163 /nfs/dbraw/zinc/79/81/63/210798163.db2.gz AGJVYLXVRIPREK-JXMROGBWSA-N 0 0 375.262 5.083 10 0 GKAERN Nc1c(NCc2ccc(Cl)cc2)ncnc1Nc1ccc(C(F)(F)F)cc1 ZINC000040784070 210794571 /nfs/dbraw/zinc/79/45/71/210794571.db2.gz HDDXOOSVSKPCHO-UHFFFAOYSA-N 0 0 393.800 5.087 10 0 GKAERN COc1ccc(Br)c(C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 ZINC000014424608 207020992 /nfs/dbraw/zinc/02/09/92/207020992.db2.gz HLUUDMMVEUQSSW-ZDUSSCGKSA-N 0 0 384.273 5.102 10 0 GKAERN COc1cccc(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c1 ZINC000014882832 207030979 /nfs/dbraw/zinc/03/09/79/207030979.db2.gz AVNUERVYCFZUBO-UHFFFAOYSA-N 0 0 395.524 5.135 10 0 GKAERN c1ccc(Cc2nc3sc4c(c3c(N3CCCCC3)n2)CCCCC4)cc1 ZINC000035893027 210700540 /nfs/dbraw/zinc/70/05/40/210700540.db2.gz FCIZLGZYSKZTAT-UHFFFAOYSA-N 0 0 377.557 5.541 10 0 GKAERN CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccnc2)cc1 ZINC000019811524 207162921 /nfs/dbraw/zinc/16/29/21/207162921.db2.gz OBIHDWMOWHPELH-DEOSSOPVSA-N 0 0 385.536 5.433 10 0 GKAERN Cc1ccc(-c2sc(=S)n3c2n(CC(C)C)c(=O)c2ccccc23)cc1 ZINC000020378606 207190206 /nfs/dbraw/zinc/19/02/06/207190206.db2.gz BXMOYCISRGVIFU-UHFFFAOYSA-N 0 0 380.538 5.677 10 0 GKAERN Clc1ccc(CNc2ccc(I)cc2)c(Cl)c1 ZINC000020360959 207190296 /nfs/dbraw/zinc/19/02/96/207190296.db2.gz VVAXTKDUWPJJBX-UHFFFAOYSA-N 0 0 378.040 5.210 10 0 GKAERN Cc1ccc(NC(=O)N2CCC(CCc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000022660046 207258455 /nfs/dbraw/zinc/25/84/55/207258455.db2.gz BOKYORCBXRJAAW-UHFFFAOYSA-N 0 0 398.550 6.539 10 0 GKAERN O=C(c1ccccc1)N1CCC(n2c3ccccc3nc2Cc2ccccc2)CC1 ZINC000023435788 207278704 /nfs/dbraw/zinc/27/87/04/207278704.db2.gz SSOPDMHXFNBRIP-UHFFFAOYSA-N 0 0 395.506 5.104 10 0 GKAERN O=C(CSc1ccc(Br)cc1)c1cccc(Br)c1 ZINC000035182780 207484680 /nfs/dbraw/zinc/48/46/80/207484680.db2.gz FHSWGTHJUGLXCD-UHFFFAOYSA-N 0 0 386.108 5.187 10 0 GKAERN C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=C/c1ccc(Cl)cc1)[C@@H]2O ZINC000035718214 207499945 /nfs/dbraw/zinc/49/99/45/207499945.db2.gz DUUBUBZZDAETHQ-NYQDIIHJSA-N 0 0 394.942 5.956 10 0 GKAERN CCCCC(=O)Nc1ncc(Cc2ccc(Br)c(Cl)c2)s1 ZINC000036639218 207536562 /nfs/dbraw/zinc/53/65/62/207536562.db2.gz JQNNCULUZVMQDI-UHFFFAOYSA-N 0 0 387.730 5.279 10 0 GKAERN Cc1cc2c(nc(-c3cccnc3)nc2Nc2cccc(C(F)(F)F)c2)s1 ZINC000072260859 207990356 /nfs/dbraw/zinc/99/03/56/207990356.db2.gz AIXOCZMXETXTOH-UHFFFAOYSA-N 0 0 386.402 5.824 10 0 GKAERN O[C@](c1ccccc1)(c1cccc(Br)c1)C1=CCC(F)(F)C=C1 ZINC000095932178 208240006 /nfs/dbraw/zinc/24/00/06/208240006.db2.gz UIHYXHPMVOSEPV-IBGZPJMESA-N 0 0 377.228 5.207 10 0 GKAERN CCc1cc(Br)c(NC(=O)c2ccccc2)c2ccc(Cl)nc12 ZINC000098178135 208368950 /nfs/dbraw/zinc/36/89/50/208368950.db2.gz QKCGNYHJAXFWGP-UHFFFAOYSA-N 0 0 389.680 5.465 10 0 GKAERN COc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC(c1ccc(Cl)cc1)=N2 ZINC000100898315 208382222 /nfs/dbraw/zinc/38/22/22/208382222.db2.gz KFPICEJDZOECGE-UHFFFAOYSA-N 0 0 390.870 5.406 10 0 GKAERN Cc1ccc(Cl)c(NC(=O)c2cc(Br)ccc2Cl)c1Cl ZINC000037974644 210395878 /nfs/dbraw/zinc/39/58/78/210395878.db2.gz SBSPKRQAYJBSHR-UHFFFAOYSA-N 0 0 393.495 5.970 10 0 GKAERN Cc1ccc(-c2cncnc2[C@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)cc1 ZINC000020326310 210328938 /nfs/dbraw/zinc/32/89/38/210328938.db2.gz ZHRWVWSEADTYIY-KRWDZBQOSA-N 0 0 397.444 5.249 10 0 GKAERN Cc1sc2ncnc(NCCc3ccc(O)cc3)c2c1-c1ccc(F)cc1 ZINC000020321448 210327596 /nfs/dbraw/zinc/32/75/96/210327596.db2.gz KSZMDIIGDOFBRG-UHFFFAOYSA-N 0 0 379.460 5.166 10 0 GKAERN N[C@H](c1cc2cc(Br)ccc2o1)c1ccc(Br)cc1 ZINC000020389768 210331121 /nfs/dbraw/zinc/33/11/21/210331121.db2.gz SIKMOIPSDMOWRU-HNNXBMFYSA-N 0 0 381.067 5.006 10 0 GKAERN CCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(-c2ccccc2)cc1 ZINC000004227294 220695534 /nfs/dbraw/zinc/69/55/34/220695534.db2.gz WOTBTOFFZVFIQV-UHFFFAOYSA-N 0 0 390.479 6.536 10 0 GKAERN O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccccc1Oc1ccccc1 ZINC000004348687 220710386 /nfs/dbraw/zinc/71/03/86/220710386.db2.gz NYYNTYATCKAYKI-UHFFFAOYSA-N 0 0 390.420 5.070 10 0 GKAERN COC(=O)c1c(-c2ccccc2)csc1NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000005742694 220896727 /nfs/dbraw/zinc/89/67/27/220896727.db2.gz KJULTIVCBSPDIT-UHFFFAOYSA-N 0 0 395.524 5.357 10 0 GKAERN Cc1cc2nnc(SC(c3ccccc3)c3ccccc3)n2c2ccccc12 ZINC000006904049 220977746 /nfs/dbraw/zinc/97/77/46/220977746.db2.gz IYJHUACMERVGQO-UHFFFAOYSA-N 0 0 381.504 6.073 10 0 GKAERN C[C@@H](Cc1cc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)on1)c1ccccc1 ZINC000012004222 221142604 /nfs/dbraw/zinc/14/26/04/221142604.db2.gz BWDJIJHUEFHHEW-IBGZPJMESA-N 0 0 398.506 5.222 10 0 GKAERN Cc1c(C(=O)OC(C)C)sc2ncnc(Nc3cccc4ccccc43)c12 ZINC000012084679 221147983 /nfs/dbraw/zinc/14/79/83/221147983.db2.gz ZUBAXTYTDPXQNU-UHFFFAOYSA-N 0 0 377.469 5.462 10 0 GKAERN Cc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccc(Cl)cc3)c12 ZINC000012131858 221157559 /nfs/dbraw/zinc/15/75/59/221157559.db2.gz IKNUQNFJKVYTRQ-UHFFFAOYSA-N 0 0 375.881 5.210 10 0 GKAERN Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccco1 ZINC000012458708 221197993 /nfs/dbraw/zinc/19/79/93/221197993.db2.gz KVJHADPHUJQRQY-VWLOTQADSA-N 0 0 384.479 5.176 10 0 GKAERN CC[C@H](C)c1ccc(-n2c3nnc(SC(C)C)n3c3ccccc3c2=O)cc1 ZINC000012597768 221213022 /nfs/dbraw/zinc/21/30/22/221213022.db2.gz RCNAPZQKGSYYFP-HNNXBMFYSA-N 0 0 392.528 5.047 10 0 GKAERN CCc1c(OC)cccc1C(=O)NC1(C(=O)c2cc(C)cc(C)c2)CCCCC1 ZINC000013490032 221270474 /nfs/dbraw/zinc/27/04/74/221270474.db2.gz CNNCQHZKPJFYFD-UHFFFAOYSA-N 0 0 393.527 5.190 10 0 GKAERN COc1ccccc1CNCc1cc(Cl)ccc1OCc1ccc(C)cc1 ZINC000013720750 221283936 /nfs/dbraw/zinc/28/39/36/221283936.db2.gz HSOOARCHTQIHSM-UHFFFAOYSA-N 0 0 381.903 5.526 10 0 GKAERN COc1ccccc1CNCc1ccc(-c2ccc(Br)c(C)c2)o1 ZINC000013720756 221284806 /nfs/dbraw/zinc/28/48/06/221284806.db2.gz HJXQMNVAAMXLSZ-UHFFFAOYSA-N 0 0 386.289 5.316 10 0 GKAERN COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCCC1 ZINC000013737024 221286336 /nfs/dbraw/zinc/28/63/36/221286336.db2.gz KXUOLBNFVWOTRY-UHFFFAOYSA-N 0 0 395.286 5.361 10 0 GKAERN CS(=O)(=O)c1ccc(-c2cc(Cl)c(Cl)cc2-c2ccc(F)cc2)cc1 ZINC000013755788 221287504 /nfs/dbraw/zinc/28/75/04/221287504.db2.gz ANPZZVXVQQYMAD-UHFFFAOYSA-N 0 0 395.282 5.870 10 0 GKAERN CC[C@@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccc(Br)cc1 ZINC000014597111 221312162 /nfs/dbraw/zinc/31/21/62/221312162.db2.gz LEZBFIMHGCHQAG-GFCCVEGCSA-N 0 0 388.092 5.032 10 0 GKAERN O=Cc1ccc(OCc2ccccc2Cl)cc1OCc1ccccc1Cl ZINC000016449840 221363103 /nfs/dbraw/zinc/36/31/03/221363103.db2.gz RTSDDIKMUOVHFF-UHFFFAOYSA-N 0 0 387.262 5.964 10 0 GKAERN COC(=O)c1c(-c2ccccc2)cc(C(F)(F)F)nc1-c1ccc(OC)cc1 ZINC000390824157 533659664 /nfs/dbraw/zinc/65/96/64/533659664.db2.gz JMVZPMSSLBFIGR-UHFFFAOYSA-N 0 0 387.357 5.230 10 0 GKAERN COc1ccc(/C=C\C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc1 ZINC000095934567 136182658 /nfs/dbraw/zinc/18/26/58/136182658.db2.gz ZJJZYZVTHYJNOT-KZLAQQKOSA-N 0 0 398.506 5.687 10 0 GKAERN Fc1ccc(Br)c(CN[C@H]2CCSc3ccc(Cl)cc32)c1 ZINC000038039158 221876863 /nfs/dbraw/zinc/87/68/63/221876863.db2.gz PKHSTNPYIKPUPI-HNNXBMFYSA-N 0 0 386.717 5.568 10 0 GKAERN O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(-n2cccc2)cc1 ZINC000038735334 221883455 /nfs/dbraw/zinc/88/34/55/221883455.db2.gz WGTKGKUQRVOKAC-UHFFFAOYSA-N 0 0 384.464 5.106 10 0 GKAERN O=C(Nc1ccccc1)c1n[nH]c2ccc(-c3ccccc3-c3ccccc3)cc21 ZINC000038796014 221885191 /nfs/dbraw/zinc/88/51/91/221885191.db2.gz RBVVODXHEOSJBM-UHFFFAOYSA-N 0 0 389.458 6.149 10 0 GKAERN FC(F)(F)c1cccc(Nc2nc3ccccc3c(NC3CCCCC3)n2)c1 ZINC000041152789 221939381 /nfs/dbraw/zinc/93/93/81/221939381.db2.gz NTJFLVZLGGPTKD-UHFFFAOYSA-N 0 0 386.421 6.137 10 0 GKAERN Brc1ccc(CNc2nc3cc(Br)ccc3s2)cc1 ZINC000047938164 221978484 /nfs/dbraw/zinc/97/84/84/221978484.db2.gz VIUXVHZQOXKRKU-UHFFFAOYSA-N 0 0 398.123 5.433 10 0 GKAERN CCn1c2ccccc2c2cc(NC(=O)Nc3cccc(Cl)c3C)ccc21 ZINC000051355985 222005253 /nfs/dbraw/zinc/00/52/53/222005253.db2.gz GTROAEOJQBUKBP-UHFFFAOYSA-N 0 0 377.875 6.420 10 0 GKAERN O=C(CSC1=Nc2ccccc2N=C(c2ccccc2)C1)NC1CCCC1 ZINC000064665685 222077819 /nfs/dbraw/zinc/07/78/19/222077819.db2.gz JLNZAHQOWWRTCP-UHFFFAOYSA-N 0 0 377.513 5.033 10 0 GKAERN Cc1ccc(CNc2nc(Nc3cccc([C@@H](C)O)c3)nc3ccccc32)cc1 ZINC000072260615 222217957 /nfs/dbraw/zinc/21/79/57/222217957.db2.gz ULEOULVZUOYOOP-QGZVFWFLSA-N 0 0 384.483 5.347 10 0 GKAERN Cc1ccc(Nc2nc(Nc3cccc(Cl)c3Cl)nc3ccccc32)cc1 ZINC000072260445 222218109 /nfs/dbraw/zinc/21/81/09/222218109.db2.gz OLVYLKQFJJLQTQ-UHFFFAOYSA-N 0 0 395.293 6.732 10 0 GKAERN FC(F)(F)c1cccc(Nc2nc3ccccc3c(Nc3ccccc3)n2)c1 ZINC000072260401 222218472 /nfs/dbraw/zinc/21/84/72/222218472.db2.gz RYMUMCWHAAMAIP-UHFFFAOYSA-N 0 0 380.373 6.136 10 0 GKAERN O=C(c1ccc(F)c(C2CCCC2)c1F)c1ccc(F)c(C2CCCC2)c1F ZINC000095933924 222360976 /nfs/dbraw/zinc/36/09/76/222360976.db2.gz NXMDFRKJAYGHKI-UHFFFAOYSA-N 0 0 390.420 6.789 10 0 GKAERN Cc1cccc(-c2cc(=O)[nH]c(Nc3cc(C(F)(F)F)ccc3Cl)n2)c1 ZINC000057341919 524105587 /nfs/dbraw/zinc/10/55/87/524105587.db2.gz BZFNIYGHUXAOJK-UHFFFAOYSA-N 0 0 379.769 5.161 10 0 GKAERN CC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O ZINC000004098720 560122442 /nfs/dbraw/zinc/12/24/42/560122442.db2.gz HZHXMXSXYQCAIG-KRWDZBQOSA-N 0 0 392.495 5.509 10 0 endogenous,in-man GKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)n(O)c2ccccc2c1=O ZINC000013374285 560215439 /nfs/dbraw/zinc/21/54/39/560215439.db2.gz FIHXCHBEHLCXEG-YEFHWUCQSA-N 0 0 379.544 6.509 10 0 in-vitro GKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc(C)c1O ZINC000014691462 560224576 /nfs/dbraw/zinc/22/45/76/560224576.db2.gz DOWCCBNJUZOLRJ-MLAGYPMBSA-N 0 0 396.615 8.094 10 0 in-vitro GKAERN Cc1nn(C(=O)c2ccc(C)cc2)c(C)c1Sc1ccc(C(F)(F)F)cn1 ZINC000001047962 570238301 /nfs/dbraw/zinc/23/83/01/570238301.db2.gz XPPNRZWUKWTSBX-UHFFFAOYSA-N 0 0 391.418 5.062 10 0 GKAERN COc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000048534117 570250736 /nfs/dbraw/zinc/25/07/36/570250736.db2.gz NLYBQJURSMRPQI-DHZHZOJOSA-N 0 0 388.250 5.914 10 0 GKAERN O=C(CSc1nnc(-c2ccccc2)o1)c1ccccc1SC(F)F ZINC000048554706 570251930 /nfs/dbraw/zinc/25/19/30/570251930.db2.gz NPUOCGJYRSSKMS-UHFFFAOYSA-N 0 0 378.425 5.026 10 0 GKAERN O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccc(-c2ccccc2)cc1 ZINC000020530378 570265459 /nfs/dbraw/zinc/26/54/59/570265459.db2.gz UZZDDIABQSVZTB-UHFFFAOYSA-N 0 0 398.487 5.079 10 0 GKAERN Cc1cc(Br)ccc1-c1ccc(CNCc2ccccc2Cl)o1 ZINC000020875895 570283486 /nfs/dbraw/zinc/28/34/86/570283486.db2.gz SIFIYWFGYCMCRS-UHFFFAOYSA-N 0 0 390.708 5.961 10 0 GKAERN CC(C)N(Cc1cccn1Cc1ccccc1)C(=O)c1cccc2ccccc21 ZINC000035728872 570425708 /nfs/dbraw/zinc/42/57/08/570425708.db2.gz DUVHJILJVKWTKK-UHFFFAOYSA-N 0 0 382.507 5.740 10 0 GKAERN Fc1ccc(C2=NN(c3cccc(Cl)c3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000005512321 570443596 /nfs/dbraw/zinc/44/35/96/570443596.db2.gz OKNRLIKSWMAHTC-NRFANRHFSA-N 0 0 385.269 6.488 10 0 GKAERN CCCn1c(-c2ccc(Cl)s2)cs/c1=N\c1cccc2ccccc21 ZINC000005714860 570452687 /nfs/dbraw/zinc/45/26/87/570452687.db2.gz XDIWIPPFBBJCDS-XDOYNYLZSA-N 0 0 384.957 6.727 10 0 GKAERN Cn1c(-c2ccc(Br)s2)cs/c1=N\c1ccc(Cl)cc1 ZINC000005749046 570455114 /nfs/dbraw/zinc/45/51/14/570455114.db2.gz YWKRXHROWLGZIP-VKAVYKQESA-N 0 0 385.739 5.463 10 0 GKAERN Cc1ccccc1NC(=S)N(Cc1ccccc1)Cc1c(F)cccc1Cl ZINC000005936147 570461944 /nfs/dbraw/zinc/46/19/44/570461944.db2.gz RVOLACKHHCVCOA-UHFFFAOYSA-N 0 0 398.934 6.187 10 0 GKAERN Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000033413637 570526702 /nfs/dbraw/zinc/52/67/02/570526702.db2.gz SCGGUFVVJWQGPP-UHFFFAOYSA-N 0 0 387.295 5.552 10 0 GKAERN CC(C)(C)OC(=O)Nc1cc(OCc2ccccc2)ccc1Br ZINC000034264964 570532425 /nfs/dbraw/zinc/53/24/25/570532425.db2.gz BZSHFDPWXSSQFF-UHFFFAOYSA-N 0 0 378.266 5.375 10 0 GKAERN O=C([O-])c1c(C[NH2+]C2CCCC2)c2ccccc2n1Cc1ccccc1Cl ZINC000006803683 570606046 /nfs/dbraw/zinc/60/60/46/570606046.db2.gz PEJRAXSJUBYKQI-UHFFFAOYSA-N 0 0 382.891 5.073 10 0 GKAERN CC(C)(C)[C@H](C(=O)Nc1ncc(-c2ccccc2)s1)c1ccc(Cl)cc1 ZINC000045389511 570647258 /nfs/dbraw/zinc/64/72/58/570647258.db2.gz ZVAPEFXSRDIMFP-SFHVURJKSA-N 0 0 384.932 6.232 10 0 GKAERN COc1ccccc1CNCc1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000013720482 570779935 /nfs/dbraw/zinc/77/99/35/570779935.db2.gz WOLWJSVKCUCJJU-UHFFFAOYSA-N 0 0 385.866 5.357 10 0 GKAERN CCOc1cccc(CNCc2ccccn2)c1OCc1ccccc1Cl ZINC000013729853 570782645 /nfs/dbraw/zinc/78/26/45/570782645.db2.gz FMSLKPXHRSRFBB-UHFFFAOYSA-N 0 0 382.891 5.003 10 0 GKAERN CCOc1cccc(CNCc2ccccn2)c1OCc1ccc(Cl)cc1 ZINC000013730273 570782825 /nfs/dbraw/zinc/78/28/25/570782825.db2.gz LYIIUPFSTISKOB-UHFFFAOYSA-N 0 0 382.891 5.003 10 0 GKAERN Nc1ccccc1CCOC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536558954 570794427 /nfs/dbraw/zinc/79/44/27/570794427.db2.gz CDDMWHVNRRNZPH-UHFFFAOYSA-N 0 0 379.503 5.820 10 0 GKAERN O=S(=O)(Nc1cccc(-c2cc3cc(Cl)ccc3[nH]2)c1)c1ccccc1 ZINC000033106127 570810561 /nfs/dbraw/zinc/81/05/61/570810561.db2.gz GIJVZHZGDOASJT-UHFFFAOYSA-N 0 0 382.872 5.289 10 0 GKAERN CCOCCCNC(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 ZINC000033124164 570816099 /nfs/dbraw/zinc/81/60/99/570816099.db2.gz UYVPPFBXGKUQEX-UHFFFAOYSA-N 0 0 389.908 5.165 10 0 GKAERN COc1ccccc1Oc1ccnc(-c2cccc(C(=O)Nc3ccccc3)c2)n1 ZINC000033130521 570821201 /nfs/dbraw/zinc/82/12/01/570821201.db2.gz HUAUVKXHQVGKCY-UHFFFAOYSA-N 0 0 397.434 5.197 10 0 GKAERN CSc1cccc(NC(=O)Nc2c3cc(F)ccc3[nH]c2-c2cccnc2)c1 ZINC000033130772 570821566 /nfs/dbraw/zinc/82/15/66/570821566.db2.gz LFZSBPFVHNPMMI-UHFFFAOYSA-N 0 0 392.459 5.735 10 0 GKAERN O=C(OC12CC3CC(CC(C3)C1)C2)c1cn(CC2CCCCC2)c2ccccc12 ZINC000498050239 570905182 /nfs/dbraw/zinc/90/51/82/570905182.db2.gz IRHHGOJSBHKJPL-UHFFFAOYSA-N 0 0 391.555 6.347 10 0 GKAERN NC(=S)N1N=C2/C(=C\c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccccc1 ZINC000051330188 570927246 /nfs/dbraw/zinc/92/72/46/570927246.db2.gz CXJOHFAFCORDQQ-QTAQENKQSA-N 0 0 381.932 5.180 10 0 GKAERN COc1cc(OC)c(NC(=O)c2c(C)sc3c(C)c(C)[nH]c32)cc1Cl ZINC000033280466 570954294 /nfs/dbraw/zinc/95/42/94/570954294.db2.gz ZJQZUKYHWUMREQ-UHFFFAOYSA-N 0 0 378.881 5.078 10 0 GKAERN Cc1cc(C)cc(CCc2nnc([C@@H]3CCCC[C@H]3NC(=O)OC(C)(C)C)o2)c1 ZINC000085347775 570975297 /nfs/dbraw/zinc/97/52/97/570975297.db2.gz KEJOWSJVEYXEME-RTBURBONSA-N 0 0 399.535 5.023 10 0 GKAERN Cc1cccc(CN2CCCN(c3cccc(NC(=O)c4ccccc4)c3)C2=O)c1 ZINC000037544369 571029371 /nfs/dbraw/zinc/02/93/71/571029371.db2.gz JGZSJOQOOGUDBW-UHFFFAOYSA-N 0 0 399.494 5.080 10 0 GKAERN Cc1cccc(CN2CCCN(c3ccc(NC(=O)CC(C)(C)C)cc3)C2=O)c1 ZINC000037544032 571029405 /nfs/dbraw/zinc/02/94/05/571029405.db2.gz NZVXXWQZRNUDNB-UHFFFAOYSA-N 0 0 393.531 5.202 10 0 GKAERN C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@H]2O ZINC000003875340 230831719 /nfs/dbraw/zinc/83/17/19/230831719.db2.gz UYIFTLBWAOGQBI-ABMICEGHSA-N 0 0 376.496 5.123 10 0 GKAERN C[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)Cc1ccccc1Cl ZINC000504745654 231345241 /nfs/dbraw/zinc/34/52/41/231345241.db2.gz NQTNOCWPOGEUHI-GOSISDBHSA-N 0 0 384.350 6.627 10 0 GKAERN CC(C)[C@@H](C)/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 ZINC000005761093 290694689 /nfs/dbraw/zinc/69/46/89/290694689.db2.gz QOXPZVASXWSKKU-UEIWAABPSA-N 0 0 398.675 7.411 10 0 biogenic,in-vitro GKAERN CCc1c(C)sc2c1CCN(Cc1c(F)cccc1Cl)[C@@H]2c1ccccc1 ZINC000015864897 210176680 /nfs/dbraw/zinc/17/66/80/210176680.db2.gz KGTREPVOVZUKSR-JOCHJYFZSA-N 0 0 399.962 6.559 10 0 GKAERN Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)Cc1nccs1 ZINC000014973373 210136935 /nfs/dbraw/zinc/13/69/35/210136935.db2.gz LIAVNOKWSOALBI-UHFFFAOYSA-N 0 0 375.497 5.406 10 0 GKAERN C[C@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)c1ccccc1Br ZINC000014425678 210118053 /nfs/dbraw/zinc/11/80/53/210118053.db2.gz VRKHQMLSQXUGRV-LBPRGKRZSA-N 0 0 378.697 5.012 10 0 GKAERN CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)CC[C@@H](CC)[S@]3=O)cc1 ZINC000013652283 210076339 /nfs/dbraw/zinc/07/63/39/210076339.db2.gz SLROQSVDLXPWMV-NFRNUKCOSA-N 0 0 382.525 5.256 10 0 GKAERN CCc1cccc(N2C(=O)CS[C@@H]2c2ccc(NC(=O)C3CCCC3)cc2)c1 ZINC000006740050 209676608 /nfs/dbraw/zinc/67/66/08/209676608.db2.gz AYDOJICPKRVDGF-HSZRJFAPSA-N 0 0 394.540 5.156 10 0 GKAERN Clc1ccc(/C=C/c2nc3ccccc3n2Cc2ccc3ccccc3c2)cc1 ZINC000006400454 209648721 /nfs/dbraw/zinc/64/87/21/209648721.db2.gz CYPDGIRIWFQVAV-FOWTUZBSSA-N 0 0 394.905 7.062 10 0 GKAERN COc1ccc2ccccc2c1[C@H](c1ccc(Cl)cc1)n1nnc2ccccc21 ZINC000005361497 209589256 /nfs/dbraw/zinc/58/92/56/209589256.db2.gz UESYIDSSARXMAC-DEOSSOPVSA-N 0 0 399.881 5.884 10 0 GKAERN CCCC[C@H](CC)COC(=O)[C@@H]1CCCC[C@@H]1C(=O)OC[C@@H](CC)CCCC ZINC000003875583 209457120 /nfs/dbraw/zinc/45/71/20/209457120.db2.gz DIMOQAGSNHTROK-MYGLTJDJSA-N 0 0 396.612 6.312 10 0 GKAERN O=C(c1ccccc1OCc1ccccc1)[C@@H]1O[C@H]1c1cccc2ccccc21 ZINC000003120642 209412651 /nfs/dbraw/zinc/41/26/51/209412651.db2.gz MFETYDLIPXPSGS-UIOOFZCWSA-N 0 0 380.443 5.742 10 0 GKAERN CC(C)c1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 ZINC000002609232 209370762 /nfs/dbraw/zinc/37/07/62/209370762.db2.gz UNGHMQWRQNZMLQ-UHFFFAOYSA-N 0 0 391.323 6.493 10 0 GKAERN O=C(/C=C/c1ccccc1Cl)Nc1nc(-c2ccccc2Cl)cs1 ZINC000001974272 209343829 /nfs/dbraw/zinc/34/38/29/209343829.db2.gz OJYCUMJQVSVGQJ-MDZDMXLPSA-N 0 0 375.280 5.769 10 0 GKAERN O=C(/C=C/c1ccccc1)Nc1nc(-c2cccc(Br)c2)cs1 ZINC000001974202 209343681 /nfs/dbraw/zinc/34/36/81/209343681.db2.gz HCNGYOHIOBYQQE-MDZDMXLPSA-N 0 0 385.286 5.225 10 0 GKAERN COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C)c1-c1ccccc1 ZINC000001973808 209343292 /nfs/dbraw/zinc/34/32/92/209343292.db2.gz WOADCLLZGOVNPN-UHFFFAOYSA-N 0 0 385.872 5.416 10 0 GKAERN O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccc(Cl)cc1Cl ZINC000001935328 209342758 /nfs/dbraw/zinc/34/27/58/209342758.db2.gz LRBYMXXZXICXCP-MDWZMJQESA-N 0 0 398.289 6.224 10 0 GKAERN CC(C)c1ccc(CNc2ccc(Br)cc2Br)cc1 ZINC000035040497 209328451 /nfs/dbraw/zinc/32/84/51/209328451.db2.gz OALNQXKPBAKTSB-UHFFFAOYSA-N 0 0 383.127 5.947 10 0 GKAERN Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1 ZINC000036435099 209245787 /nfs/dbraw/zinc/24/57/87/209245787.db2.gz XMOZWTZDMACVMS-UHFFFAOYSA-N 0 0 396.498 6.028 10 0 GKAERN CC(C)Oc1cccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)c1 ZINC000028766782 209243692 /nfs/dbraw/zinc/24/36/92/209243692.db2.gz FGRVYPNAORNBIF-UHFFFAOYSA-N 0 0 393.878 5.059 10 0 GKAERN Cc1cc2sc(-n3c(=O)c4ccccc4nc3-c3ccccc3)nc2c(C)c1 ZINC000090376427 209238499 /nfs/dbraw/zinc/23/84/99/209238499.db2.gz CFABDIWQPQXMFF-UHFFFAOYSA-N 0 0 383.476 5.279 10 0 GKAERN O=C(Nc1ccccc1-c1ncc(Cl)cc1Cl)c1cccnc1Cl ZINC000090495168 209238309 /nfs/dbraw/zinc/23/83/09/209238309.db2.gz POUZRUPCZLSIKC-UHFFFAOYSA-N 0 0 378.646 5.356 10 0 GKAERN CC(=O)c1cn(-c2ccc(Br)cc2)c(-c2ccccc2Cl)n1 ZINC000090549592 209238709 /nfs/dbraw/zinc/23/87/09/209238709.db2.gz KJZQQSNLMRLWNB-UHFFFAOYSA-N 0 0 375.653 5.158 10 0 GKAERN CCOC(=O)[C@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1 ZINC000004866197 209231306 /nfs/dbraw/zinc/23/13/06/209231306.db2.gz HVCNNTAUBZIYCG-NSHDSACASA-N 0 0 377.849 5.072 10 0 GKAERN COc1cccc(-c2nc(-c3ccccc3Cl)[nH]c2-c2cccc(OC)c2)c1 ZINC000005115795 209230791 /nfs/dbraw/zinc/23/07/91/209230791.db2.gz RXAYEPUDXSKVHS-UHFFFAOYSA-N 0 0 390.870 6.081 10 0 GKAERN Cn1c2ccccc2nc1[C@H]1c2ccccc2NC=C1c1ccc2ccccc2n1 ZINC000003150481 209229237 /nfs/dbraw/zinc/22/92/37/209229237.db2.gz KVINVNYSEQTSGB-VWLOTQADSA-N 0 0 388.474 5.720 10 0 GKAERN Cc1ccc(-c2c3ccccc3c(=O)oc2C(=O)N2CCCc3ccccc32)cc1 ZINC000002939905 209229382 /nfs/dbraw/zinc/22/93/82/209229382.db2.gz QDEFFYYJPUSXTM-UHFFFAOYSA-N 0 0 395.458 5.361 10 0 GKAERN Cc1ccc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)n2)cc1 ZINC000001940154 212260580 /nfs/dbraw/zinc/26/05/80/212260580.db2.gz LZOJEAVTDKCHAK-VQHVLOKHSA-N 0 0 389.307 6.077 10 0 GKAERN COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC(C)C ZINC000001945438 212260640 /nfs/dbraw/zinc/26/06/40/212260640.db2.gz PCOFDOCMCKALIS-WEVVVXLNSA-N 0 0 380.271 5.441 10 0 GKAERN COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000001925890 212260719 /nfs/dbraw/zinc/26/07/19/212260719.db2.gz GWBIYCIKMVIXLH-NTEUORMPSA-N 0 0 393.870 5.580 10 0 GKAERN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1ccc(F)cc1 ZINC000001925970 212260517 /nfs/dbraw/zinc/26/05/17/212260517.db2.gz UOXOOFWMEQZYHD-JLHYYAGUSA-N 0 0 395.455 5.383 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(C)c(Cl)c1 ZINC000001924758 212259825 /nfs/dbraw/zinc/25/98/25/212259825.db2.gz VKDYZHXVOOXRCH-WEVVVXLNSA-N 0 0 394.696 5.462 10 0 GKAERN CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)c1ccc(C)cc1 ZINC000001973878 212261991 /nfs/dbraw/zinc/26/19/91/212261991.db2.gz XIDABERPADHCFJ-UHFFFAOYSA-N 0 0 393.508 5.715 10 0 GKAERN CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C)c1-c1ccc(Cl)cc1 ZINC000001973736 212261465 /nfs/dbraw/zinc/26/14/65/212261465.db2.gz FKAJIBDAAXVTSM-UHFFFAOYSA-N 0 0 379.909 5.538 10 0 GKAERN COc1cc(/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OC(C)C ZINC000001945530 212260819 /nfs/dbraw/zinc/26/08/19/212260819.db2.gz WVAXDGNMNNRGMJ-CSKARUKUSA-N 0 0 379.378 5.153 10 0 GKAERN CCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 ZINC000000724338 212177656 /nfs/dbraw/zinc/17/76/56/212177656.db2.gz JCYUSLLCBFNTOF-UHFFFAOYSA-N 0 0 395.528 5.405 10 0 GKAERN CCOc1ccccc1NC(=O)N1CCS[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000000699901 212175647 /nfs/dbraw/zinc/17/56/47/212175647.db2.gz MOZHUJZNUKHUTO-QGZVFWFLSA-N 0 0 396.434 5.384 10 0 GKAERN CCCCc1nc(Cl)c([C@H]2C[C@@H](c3ccccc3)ON2c2ccccc2)[nH]1 ZINC000090429156 212152159 /nfs/dbraw/zinc/15/21/59/212152159.db2.gz ZGNGEZQDYZKCOQ-MOPGFXCFSA-N 0 0 381.907 6.030 10 0 GKAERN O=c1[nH]c(Nc2ccc(Cl)cc2)nc2ccc(SC3CCCCC3)cc21 ZINC000090487736 212150766 /nfs/dbraw/zinc/15/07/66/212150766.db2.gz GALPYXROMNZKCE-UHFFFAOYSA-N 0 0 385.920 5.745 10 0 GKAERN CCCCNC(=O)O[C@H](c1nc2ccccc2o1)c1c(F)cccc1Cl ZINC000005552296 212148010 /nfs/dbraw/zinc/14/80/10/212148010.db2.gz IGAFXBFJUFBXHM-KRWDZBQOSA-N 0 0 376.815 5.236 10 0 GKAERN Fc1ccc(-c2cn3cc(-c4ccc(Cl)c(Cl)c4)n4c3c2CCCC4)cc1 ZINC000040163778 212040653 /nfs/dbraw/zinc/04/06/53/212040653.db2.gz HNXQDGIMUKZOGJ-UHFFFAOYSA-N 0 0 399.296 6.857 10 0 GKAERN CCc1cccc(CC)c1Nc1nc(Cl)nc2c1cnn2-c1ccccc1 ZINC000001586292 203915034 /nfs/dbraw/zinc/91/50/34/203915034.db2.gz AWYWAEVOBFWGNE-UHFFFAOYSA-N 0 0 377.879 5.337 10 0 GKAERN CCOC(=O)c1c2c(sc1NC(=O)C1CCCCC1)C[C@@H](C(C)(C)C)CC2 ZINC000001945699 203923950 /nfs/dbraw/zinc/92/39/50/203923950.db2.gz KPSDEZYWCKQDKV-HNNXBMFYSA-N 0 0 391.577 5.595 10 0 GKAERN Cc1ccc(N2C(=O)CS[C@H]2c2ccc(Br)s2)cc1Cl ZINC000002947497 203976033 /nfs/dbraw/zinc/97/60/33/203976033.db2.gz CXBCGCGLGVZMQV-AWEZNQCLSA-N 0 0 388.739 5.251 10 0 GKAERN Fc1ccc(-c2nc(-c3ccccc3Br)[nH]c2-c2ccncc2)cc1 ZINC000003952166 204023035 /nfs/dbraw/zinc/02/30/35/204023035.db2.gz COVWDRBCMJOSQM-UHFFFAOYSA-N 0 0 394.247 5.707 10 0 GKAERN CCCOc1c(OC)cc(C=O)cc1Oc1ccc(C(C)(C)C)cc1C(C)(C)C ZINC000004227181 204033107 /nfs/dbraw/zinc/03/31/07/204033107.db2.gz KCPUPKXDSKLARR-UHFFFAOYSA-N 0 0 398.543 6.684 10 0 GKAERN CC(C)n1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000004911158 204090026 /nfs/dbraw/zinc/09/00/26/204090026.db2.gz ONIOWNVKIFZOFH-UHFFFAOYSA-N 0 0 386.929 5.946 10 0 GKAERN CCN(CC)c1ccc2c(c1)Oc1ccc(C)cc1[C@@]21OC(=O)c2ccccc21 ZINC000005139506 204113706 /nfs/dbraw/zinc/11/37/06/204113706.db2.gz UHBOSXNNFXBPBO-VWLOTQADSA-N 0 0 385.463 5.409 10 0 GKAERN C[C@@H](Sc1nc2ccccc2s1)C(O)(c1ccccc1)c1ccccc1 ZINC000005370662 204128455 /nfs/dbraw/zinc/12/84/55/204128455.db2.gz QFOOCADYQLKEBE-MRXNPFEDSA-N 0 0 377.534 5.713 10 0 GKAERN CC(=O)c1c(OC(=O)c2ccc(-c3ccccc3)cc2)ccc2c(C)cc(=O)oc21 ZINC000005697489 204147832 /nfs/dbraw/zinc/14/78/32/204147832.db2.gz GKWLJWPQFDEORM-UHFFFAOYSA-N 0 0 398.414 5.190 10 0 GKAERN COc1ccc(/C=C/C(=O)Oc2ccc(Cl)cc2C)cc1Br ZINC000005724935 204148721 /nfs/dbraw/zinc/14/87/21/204148721.db2.gz QOGMAZTXCFVHJI-XBXARRHUSA-N 0 0 381.653 5.038 10 0 GKAERN Cc1ccccc1NC(=O)COc1ccc(Br)cc1C(C)(C)C ZINC000005756271 204149600 /nfs/dbraw/zinc/14/96/00/204149600.db2.gz ZRZJAPCRTUOOME-UHFFFAOYSA-N 0 0 376.294 5.073 10 0 GKAERN O=C(/C=C/c1ccc(Cl)cc1)Nc1nnc(Cc2ccc(Cl)cc2)s1 ZINC000005768587 204150014 /nfs/dbraw/zinc/15/00/14/204150014.db2.gz RTUPIWPAKDJVMY-BJMVGYQFSA-N 0 0 390.295 5.088 10 0 GKAERN O=C(CCc1ccccc1)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1 ZINC000005773310 204152198 /nfs/dbraw/zinc/15/21/98/204152198.db2.gz CDUSFYSMWGUZRY-UHFFFAOYSA-N 0 0 378.859 5.164 10 0 GKAERN CCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1OCC ZINC000005908125 204157457 /nfs/dbraw/zinc/15/74/57/204157457.db2.gz SHZLLZDRMOOGRE-UHFFFAOYSA-N 0 0 391.492 5.927 10 0 GKAERN O=c1c2ccccc2nc(/C=C/c2c(O)ccc3ccccc32)n1C1CCCCC1 ZINC000005949024 204159026 /nfs/dbraw/zinc/15/90/26/204159026.db2.gz YNXJYAJRALWVDW-BMRADRMJSA-N 0 0 396.490 5.931 10 0 GKAERN C=CC(=O)Oc1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C ZINC000006069677 204163286 /nfs/dbraw/zinc/16/32/86/204163286.db2.gz IORUEKDKNHHQAL-UHFFFAOYSA-N 0 0 394.555 6.286 10 0 GKAERN Cc1c(C(=O)NCCC(C)C)oc2ccc3c(c12)C(=O)CC1(CCCCCC1)O3 ZINC000006793861 204206723 /nfs/dbraw/zinc/20/67/23/204206723.db2.gz OUBRKBHUHFLCLB-UHFFFAOYSA-N 0 0 397.515 5.575 10 0 GKAERN CCOc1ccc(-c2nc(NC(=O)c3cccc4ccccc43)sc2C)cc1 ZINC000006207742 204170699 /nfs/dbraw/zinc/17/06/99/204170699.db2.gz WMEGLINYLMTRJX-UHFFFAOYSA-N 0 0 388.492 5.923 10 0 GKAERN Cc1cc(OCC(=O)Nc2cccc(Cl)c2)c(C(C)C)cc1Br ZINC000006233077 204171195 /nfs/dbraw/zinc/17/11/95/204171195.db2.gz ONZBEKKOSTXJNM-UHFFFAOYSA-N 0 0 396.712 5.552 10 0 GKAERN O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(/C=C\c2ccccc2)cc1 ZINC000006460536 204179515 /nfs/dbraw/zinc/17/95/15/204179515.db2.gz MHLCGJHVKBYZSC-KHPPLWFESA-N 0 0 385.492 5.464 10 0 GKAERN Cc1ccc(C(C)C)c(OCCn2c3ccccc3nc2-c2ccccc2F)c1 ZINC000008787407 204290793 /nfs/dbraw/zinc/29/07/93/204290793.db2.gz VJEVBIDCQVPTJQ-UHFFFAOYSA-N 0 0 388.486 6.353 10 0 GKAERN Cc1ccc(C)c(Cn2c(SCc3cccc(F)c3)nc3cccnc32)c1 ZINC000009153288 204300951 /nfs/dbraw/zinc/30/09/51/204300951.db2.gz FXFBTJGVUUNYHK-UHFFFAOYSA-N 0 0 377.488 5.528 10 0 GKAERN Clc1ccc(-c2csc(SCc3ccc(Cl)cc3Cl)n2)cc1 ZINC000012129706 204374461 /nfs/dbraw/zinc/37/44/61/204374461.db2.gz SBIUYSXBLGGWRA-UHFFFAOYSA-N 0 0 386.756 7.063 10 0 GKAERN Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000012561679 204423939 /nfs/dbraw/zinc/42/39/39/204423939.db2.gz ZZFCNRVCWGFQSO-PXDATVDWSA-N 0 0 398.462 5.009 10 0 GKAERN COc1ccc([C@H](C)N(Cc2ccccn2)C(=S)NC2CCCCCC2)cc1 ZINC000020551150 204725712 /nfs/dbraw/zinc/72/57/12/204725712.db2.gz AYGPMOOSVYROPV-SFHVURJKSA-N 0 0 397.588 5.251 10 0 GKAERN CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl ZINC000030683135 204897791 /nfs/dbraw/zinc/89/77/91/204897791.db2.gz HNDGCTPDAVOGEC-MRXNPFEDSA-N 0 0 399.705 5.040 10 0 GKAERN CC[C@@H](C)NC(=O)c1cc2ccccc2c(-c2ccccc2Br)n1 ZINC000039134222 205040224 /nfs/dbraw/zinc/04/02/24/205040224.db2.gz OTBJOOWNWBGMOW-CYBMUJFWSA-N 0 0 383.289 5.193 10 0 GKAERN Cc1ccc(Sc2[nH]cnc(=NN(c3ccccc3)c3ccccc3)c2N)cc1 ZINC000040777801 205071911 /nfs/dbraw/zinc/07/19/11/205071911.db2.gz XBQXNLRCAGHFLT-UHFFFAOYSA-N 0 0 399.523 5.684 10 0 GKAERN Cc1ccc2c(cccc2Nc2ncnc(Nc3ccc(Cl)cc3)c2N)n1 ZINC000040782231 205072167 /nfs/dbraw/zinc/07/21/67/205072167.db2.gz ZGXLGDSHJXAYNI-UHFFFAOYSA-N 0 0 376.851 5.056 10 0 GKAERN Cc1ccc2c(cccc2Nc2ncnc(Nc3ccccc3Cl)c2N)n1 ZINC000040781381 205072482 /nfs/dbraw/zinc/07/24/82/205072482.db2.gz JFPFKCYTSCNRJX-UHFFFAOYSA-N 0 0 376.851 5.056 10 0 GKAERN Cc1cc(Oc2ncnc(NCc3ccc(Cl)cc3)c2N)cc(C)c1Cl ZINC000040784056 205072634 /nfs/dbraw/zinc/07/26/34/205072634.db2.gz OLDLDESXNNJZGB-UHFFFAOYSA-N 0 0 389.286 5.387 10 0 GKAERN Cc1ccc(Sc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2N)cc1 ZINC000040783422 205072812 /nfs/dbraw/zinc/07/28/12/205072812.db2.gz BRZYJDZVBMBBKD-UHFFFAOYSA-N 0 0 376.407 5.281 10 0 GKAERN Cc1ccccc1Nc1ncnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c1N ZINC000040781217 205073226 /nfs/dbraw/zinc/07/32/26/205073226.db2.gz MXDLSMBBPVFTIE-UHFFFAOYSA-N 0 0 393.800 5.527 10 0 GKAERN COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)ccc1F ZINC000071746036 205287010 /nfs/dbraw/zinc/28/70/10/205287010.db2.gz VLENZHSDUAYCNZ-HSZRJFAPSA-N 0 0 376.431 5.056 10 0 GKAERN Clc1ccc(Cl)c(SCCOc2ccc(Br)cc2)c1 ZINC000070133460 205278467 /nfs/dbraw/zinc/27/84/67/205278467.db2.gz JLOBICPTGXGDIV-UHFFFAOYSA-N 0 0 378.118 5.927 10 0 GKAERN Oc1cccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c1 ZINC000072260509 205318446 /nfs/dbraw/zinc/31/84/46/205318446.db2.gz HPYIYLZFPCLXQE-UHFFFAOYSA-N 0 0 376.847 5.345 10 0 GKAERN Fc1ccccc1Nc1nc2ccccc2c(NCc2ccccc2Cl)n1 ZINC000072260504 205318794 /nfs/dbraw/zinc/31/87/94/205318794.db2.gz QUFABPQOMHEUBY-UHFFFAOYSA-N 0 0 378.838 5.778 10 0 GKAERN COc1ccc(Nc2nc(Nc3ccc(F)cc3F)nc3ccccc32)cc1 ZINC000072261055 205318848 /nfs/dbraw/zinc/31/88/48/205318848.db2.gz YCNQRLYQNNMULJ-UHFFFAOYSA-N 0 0 378.382 5.404 10 0 GKAERN Cc1ccc(CNc2nc(Nc3ccc(F)c(Cl)c3)nc3ccccc32)cc1 ZINC000072260647 205318974 /nfs/dbraw/zinc/31/89/74/205318974.db2.gz JGMBCAZRWBNILD-UHFFFAOYSA-N 0 0 392.865 6.086 10 0 GKAERN CCOC(=O)c1sc2nc(C)nc(Nc3ccc(Cl)cc3Cl)c2c1C ZINC000072260950 205319607 /nfs/dbraw/zinc/31/96/07/205319607.db2.gz GEQGHCRELZGIFR-UHFFFAOYSA-N 0 0 396.299 5.535 10 0 GKAERN O[C@@](c1ccccc1)(c1cccc(Br)c1)C1=CC=CC(F)(F)C1 ZINC000095932173 205504613 /nfs/dbraw/zinc/50/46/13/205504613.db2.gz AXCMRHGXVSXSBU-IBGZPJMESA-N 0 0 377.228 5.207 10 0 GKAERN COc1ccc(C(=O)c2ccc(OC)cc2C2CCCC2)c(C2CCCC2)c1 ZINC000095933956 205504752 /nfs/dbraw/zinc/50/47/52/205504752.db2.gz GRNGSSRLECWEAS-UHFFFAOYSA-N 0 0 378.512 6.250 10 0 GKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000256327450 206150132 /nfs/dbraw/zinc/15/01/32/206150132.db2.gz UVIQSJCZCSLXRZ-FWVKJVRASA-N 0 0 391.555 5.969 10 0 in-vitro GKAERN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@H]2OC(=O)C1CCCCC1 ZINC000256423331 206151441 /nfs/dbraw/zinc/15/14/41/206151441.db2.gz IVRCALGRJCHPRV-JRYGSTJPSA-N 0 0 382.544 5.740 10 0 GKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C ZINC000004212953 206260102 /nfs/dbraw/zinc/26/01/02/206260102.db2.gz ILYCWAKSDCYMBB-OPCMSESCSA-N 0 0 398.675 7.721 10 0 world GKAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000053244083 206279243 /nfs/dbraw/zinc/27/92/43/206279243.db2.gz ICCTZARHLGPHMT-BPIBQTEVSA-N 0 0 396.703 8.830 10 0 GKAERN CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]4C(=CC[C@@H]12)CO[C@]4(O)C[C@@]3(C)O ZINC000085552371 206296816 /nfs/dbraw/zinc/29/68/16/206296816.db2.gz IBUCSLMTZXQXRS-SHCZNAKKSA-N 0 0 386.576 5.004 10 0 GKAERN COc1cc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(OC)cc1Cl ZINC000001323845 206372843 /nfs/dbraw/zinc/37/28/43/206372843.db2.gz MFCQVDQYGPFEDQ-GQCTYLIASA-N 0 0 386.662 5.316 10 0 GKAERN Cc1[nH]c2ccccc2c1/C=C1\SC(=S)N(c2ccc(C)c(C)c2)C1=O ZINC000001416670 206379875 /nfs/dbraw/zinc/37/98/75/206379875.db2.gz LTWYTVZNHXCTCX-ODLFYWEKSA-N 0 0 378.522 5.499 10 0 GKAERN Cc1ccc(-c2csc(NC(=O)/C=C/c3ccc(C(C)C)cc3)n2)cc1C ZINC000001945799 206394680 /nfs/dbraw/zinc/39/46/80/206394680.db2.gz JTMWFCAJDOGEBH-XYOKQWHBSA-N 0 0 376.525 6.202 10 0 GKAERN CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccc(C)cc1 ZINC000001946354 206394819 /nfs/dbraw/zinc/39/48/19/206394819.db2.gz AFNLJIPSRGTZJF-UHFFFAOYSA-N 0 0 393.508 5.769 10 0 GKAERN CCOc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3OCC)n2)cc1 ZINC000001986478 206395579 /nfs/dbraw/zinc/39/55/79/206395579.db2.gz ATNQANFTGDUQOD-SDNWHVSQSA-N 0 0 394.496 5.259 10 0 GKAERN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(C)cc(C)cc1C ZINC000001986263 206395698 /nfs/dbraw/zinc/39/56/98/206395698.db2.gz VHSWXKMDQBDIOE-UHFFFAOYSA-N 0 0 393.508 5.769 10 0 GKAERN C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 ZINC000003978001 206497529 /nfs/dbraw/zinc/49/75/29/206497529.db2.gz UOACKFBJUYNSLK-SIBOWDGYSA-N 0 0 396.571 6.131 10 0 in-man GKAERN O=C1c2ccccc2O[C@@H](c2ccccc2)[C@@]12N=NC[C@H]2c1ccc(Cl)cc1 ZINC000004343406 206516425 /nfs/dbraw/zinc/51/64/25/206516425.db2.gz OAQHVOFDSXZHLQ-VJBMBRPKSA-N 0 0 388.854 5.645 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C/c1cccc(F)c1)[C@@H]2O ZINC000118919532 211472881 /nfs/dbraw/zinc/47/28/81/211472881.db2.gz RSZDAUAOALQEHV-HYPGFWRGSA-N 0 0 396.546 5.504 10 0 GKAERN Cc1cc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1C ZINC000005379663 206609461 /nfs/dbraw/zinc/60/94/61/206609461.db2.gz GVPWZBDQOMXGMO-UHFFFAOYSA-N 0 0 389.502 5.888 10 0 GKAERN O=C(CCc1ccc(Br)cc1)CCc1ccc(Br)cc1 ZINC000102996255 211419624 /nfs/dbraw/zinc/41/96/24/211419624.db2.gz HYWWMUCHODWIRI-UHFFFAOYSA-N 0 0 396.122 5.346 10 0 GKAERN COc1ccc(Cn2nc(C)c3cc(Br)ccc32)c(C(F)(F)F)c1 ZINC000098177926 211379237 /nfs/dbraw/zinc/37/92/37/211379237.db2.gz XFBWWABURGQARS-UHFFFAOYSA-N 0 0 399.210 5.183 10 0 GKAERN Cc1ccc(Nc2nc(C(=O)N3CCC(C)CC3)cc3occc32)cc1Cl ZINC000096323702 211334993 /nfs/dbraw/zinc/33/49/93/211334993.db2.gz MMYUZOZRUZNTGK-UHFFFAOYSA-N 0 0 383.879 5.405 10 0 GKAERN Cc1cccc(-c2nc(-c3ccccc3Cl)sc2-c2ccnc(C)c2)c1 ZINC000095934830 211283776 /nfs/dbraw/zinc/28/37/76/211283776.db2.gz KOOLAUCREVMWOC-UHFFFAOYSA-N 0 0 376.912 6.809 10 0 GKAERN CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C[C@@H]1c1cccc(Cl)c1 ZINC000095642606 211282660 /nfs/dbraw/zinc/28/26/60/211282660.db2.gz ICCCNRIYYCKZIG-HXUWFJFHSA-N 0 0 386.923 5.134 10 0 GKAERN CC(C)CCC[C@H](C)NC(=O)c1cc(Br)c(Br)s1 ZINC000095081831 211218857 /nfs/dbraw/zinc/21/88/57/211218857.db2.gz SVCZCUOUPXUJOJ-VIFPVBQESA-N 0 0 397.176 5.218 10 0 GKAERN CC(C)(C)OC(=O)Nc1ccc(-c2ccc(OCc3ccccc3)nc2)cc1N ZINC000089194886 211179584 /nfs/dbraw/zinc/17/95/84/211179584.db2.gz VNKZVPGDMDYJKV-UHFFFAOYSA-N 0 0 391.471 5.257 10 0 GKAERN COc1ccc(CNc2nc(Nc3cccc(C(C)=O)c3)nc3ccccc32)cc1 ZINC000072260709 211084044 /nfs/dbraw/zinc/08/40/44/211084044.db2.gz ULDFXCRZPVPIRC-UHFFFAOYSA-N 0 0 398.466 5.197 10 0 GKAERN CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2 ZINC000007342035 206709452 /nfs/dbraw/zinc/70/94/52/206709452.db2.gz ANPLGVCOKODWAN-CYBMUJFWSA-N 0 0 380.271 5.265 10 0 GKAERN ClC1=C(Cl)[C@@]2(Cl)[C@H](c3ccccc3)C[C@]1(Cl)C2(Cl)Cl ZINC000065742786 211000940 /nfs/dbraw/zinc/00/09/40/211000940.db2.gz MLGHNAMZGTYPPT-AXTRIDKLSA-N 0 0 376.925 6.006 10 0 in-vitro GKAERN Cc1c([C@@H](C)NCc2nc(-c3ccccc3)cs2)cnn1-c1cccc(F)c1 ZINC000012056025 206852435 /nfs/dbraw/zinc/85/24/35/206852435.db2.gz SLVVDBOAQVOGDD-OAHLLOKOSA-N 0 0 392.503 5.294 10 0 GKAERN Nc1c(Nc2ccc(C(F)(F)F)cc2)ncnc1Nc1ccccc1Cl ZINC000040781350 210794722 /nfs/dbraw/zinc/79/47/22/210794722.db2.gz LKVZUONMFGTCJF-UHFFFAOYSA-N 0 0 379.773 5.218 10 0 GKAERN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@@H](C)c1ccc(Cl)cc1 ZINC000014387996 207020343 /nfs/dbraw/zinc/02/03/43/207020343.db2.gz OSRNLVFOSWSBNT-ZDUSSCGKSA-N 0 0 388.298 5.038 10 0 GKAERN COc1ccc(Oc2cc(C(C)C)nc(SCc3cccc(F)c3)n2)cc1 ZINC000036349697 210721324 /nfs/dbraw/zinc/72/13/24/210721324.db2.gz FAUDRPRQFDGLEJ-UHFFFAOYSA-N 0 0 384.476 5.832 10 0 GKAERN CC(C)c1ccc(-c2csc3ncnc(N4CCCC[C@@H]4CCO)c23)cc1 ZINC000020319139 207188150 /nfs/dbraw/zinc/18/81/50/207188150.db2.gz CDRMFNRRMUBCBB-GOSISDBHSA-N 0 0 381.545 5.223 10 0 GKAERN CCCn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000020378706 207190301 /nfs/dbraw/zinc/19/03/01/207190301.db2.gz SGBVUDXXFRWFGH-UHFFFAOYSA-N 0 0 386.929 5.776 10 0 GKAERN Cc1c(Cl)cccc1NC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1 ZINC000020369403 207190630 /nfs/dbraw/zinc/19/06/30/207190630.db2.gz FALOMZNNWQHRPR-UHFFFAOYSA-N 0 0 378.859 5.082 10 0 GKAERN S=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)Cc1ccccc1 ZINC000020423603 207191708 /nfs/dbraw/zinc/19/17/08/207191708.db2.gz HLLJQTREOSTPMU-UHFFFAOYSA-N 0 0 390.596 5.532 10 0 GKAERN CC/C=C/CC1=C(C)C(n2ccc3ccccc32)(n2ccc3ccccc32)CC1 ZINC000038645310 210565373 /nfs/dbraw/zinc/56/53/73/210565373.db2.gz VLBFAFALCBOIEQ-SNAWJCMRSA-N 0 0 380.535 7.264 10 0 GKAERN CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)cc1 ZINC000020782366 207215529 /nfs/dbraw/zinc/21/55/29/207215529.db2.gz LNWFPHQSSHHQNM-QFIPXVFZSA-N 0 0 391.565 5.494 10 0 GKAERN COc1ccc(Br)c(C(=O)Nc2c(Cl)cccc2Cl)c1 ZINC000037974777 207237384 /nfs/dbraw/zinc/23/73/84/207237384.db2.gz MQNSIQOTYUGSAE-UHFFFAOYSA-N 0 0 375.049 5.017 10 0 GKAERN COc1cc(OC)c(N[C@H](C)c2ccc(Br)s2)cc1Cl ZINC000038001694 207248755 /nfs/dbraw/zinc/24/87/55/207248755.db2.gz MMKBWHWODQWDIV-MRVPVSSYSA-N 0 0 376.703 5.354 10 0 GKAERN COc1ccc(N[C@H](C)c2ccc(Br)s2)cc1OC(F)F ZINC000038003028 207249665 /nfs/dbraw/zinc/24/96/65/207249665.db2.gz UVEQJYFXXDTDRM-MRVPVSSYSA-N 0 0 378.238 5.294 10 0 GKAERN C[C@@H](Nc1cccc(Cl)c1-n1ccnc1)c1ccc(Br)s1 ZINC000038002438 207251352 /nfs/dbraw/zinc/25/13/52/207251352.db2.gz NKTLZKZPYUSYSO-SNVBAGLBSA-N 0 0 382.714 5.523 10 0 GKAERN CN(CCc1ccccc1)c1nc(-c2cccc(F)c2F)nc2ccccc21 ZINC000023440320 207277471 /nfs/dbraw/zinc/27/74/71/207277471.db2.gz HVWUGGDIWSAXOY-UHFFFAOYSA-N 0 0 375.422 5.254 10 0 GKAERN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(C)c1nc2ccccc2s1 ZINC000026955319 207320969 /nfs/dbraw/zinc/32/09/69/207320969.db2.gz FLEJHPGNWCFHOQ-JTQLQIEISA-N 0 0 381.284 5.033 10 0 GKAERN CC(C)(C)c1ccc2c(c1)N=C(SCC(=O)Nc1cccc(Cl)c1)CO2 ZINC000033301233 207450572 /nfs/dbraw/zinc/45/05/72/207450572.db2.gz XOOVRQAHCHVWTJ-UHFFFAOYSA-N 0 0 388.920 5.432 10 0 GKAERN O=c1nc(C(F)(F)F)cc(C=Cc2ccc(OCc3ccccc3F)cc2)[nH]1 ZINC000034687918 207470356 /nfs/dbraw/zinc/47/03/56/207470356.db2.gz JKTTZCICXWPWSZ-YVMONPNESA-N 0 0 390.336 5.090 10 0 GKAERN Cc1csc([C@@H](C)N(C)Cc2nc3ccccc3c(NC3CCCCC3)n2)n1 ZINC000064058483 207798578 /nfs/dbraw/zinc/79/85/78/207798578.db2.gz DPPRUZYQRWEWBR-MRXNPFEDSA-N 0 0 395.576 5.332 10 0 GKAERN C[C@@H](NC(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl ZINC000070134189 207930186 /nfs/dbraw/zinc/93/01/86/207930186.db2.gz HVRDDCXIUAQLBE-SSDOTTSWSA-N 0 0 379.106 5.308 10 0 GKAERN CCc1ccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)cc1 ZINC000072260515 207990310 /nfs/dbraw/zinc/99/03/10/207990310.db2.gz POMRPRRLCWKBBN-UHFFFAOYSA-N 0 0 388.902 6.201 10 0 GKAERN COc1cccc([C@H]2CNC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)c1 ZINC000079069710 208070841 /nfs/dbraw/zinc/07/08/41/208070841.db2.gz DDPIDIJFKLHZCQ-OAQYLSRUSA-N 0 0 394.858 5.412 10 0 GKAERN COC(=O)/C=C\CSc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(C)cc1 ZINC000096482315 208319600 /nfs/dbraw/zinc/31/96/00/208319600.db2.gz AXSFVBJPKVUPEY-ARJAWSKDSA-N 0 0 398.915 5.322 10 0 GKAERN Cc1ccc(N(c2ccc(C)cc2)c2ccc(/C=C\c3ccccc3)cc2)cc1 ZINC000098090066 208368091 /nfs/dbraw/zinc/36/80/91/208368091.db2.gz RMTFQLKKBBWGAH-SEYXRHQNSA-N 0 0 375.515 7.944 10 0 GKAERN Clc1cccc(-c2nc3ccn(Cc4ccc(Br)cc4)cc-3n2)c1 ZINC000100068154 208371853 /nfs/dbraw/zinc/37/18/53/208371853.db2.gz JYSCYQAAXOIVGP-UHFFFAOYSA-N 0 0 398.691 5.514 10 0 GKAERN C/C(=C/c1ccccc1)C1=NO[C@@H](C[C@@H]2CC(/C(C)=C\c3ccccc3)=NO2)C1 ZINC000100382133 208376021 /nfs/dbraw/zinc/37/60/21/208376021.db2.gz JKWTWRSUPHXFOT-PECUEDMLSA-N 0 0 386.495 5.873 10 0 GKAERN Cc1ccccc1SCc1csc(Cc2ccc(Cl)c(Cl)c2)n1 ZINC000023307011 210438317 /nfs/dbraw/zinc/43/83/17/210438317.db2.gz OBPQESMZMLTFFW-UHFFFAOYSA-N 0 0 380.365 6.641 10 0 GKAERN O=C(Nc1ccnc(Br)c1)OCC1c2ccccc2-c2ccccc21 ZINC000021984937 210402891 /nfs/dbraw/zinc/40/28/91/210402891.db2.gz NVVURWFHWQNAPN-UHFFFAOYSA-N 0 0 395.256 5.205 10 0 GKAERN C[C@@H](Nc1cc(Br)ccc1Cl)c1ccc(Cl)cc1Cl ZINC000109959564 208443840 /nfs/dbraw/zinc/44/38/40/208443840.db2.gz IILUHQCBLSCDGV-MRVPVSSYSA-N 0 0 379.512 6.582 10 0 GKAERN Cc1ccc(COc2ccc(Br)cc2CNCc2ccco2)cc1 ZINC000020874658 210365501 /nfs/dbraw/zinc/36/55/01/210365501.db2.gz IZKCNRBJLLKGJR-UHFFFAOYSA-N 0 0 386.289 5.219 10 0 GKAERN O=C(/C=C/c1ccccc1Cl)Nc1nnc(CCCc2ccccc2)s1 ZINC000020522083 210344266 /nfs/dbraw/zinc/34/42/66/210344266.db2.gz LSWFYSFEGSFFKD-BUHFOSPRSA-N 0 0 383.904 5.019 10 0 GKAERN O=C(/C(=C\c1ccco1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 ZINC000020529931 210344287 /nfs/dbraw/zinc/34/42/87/210344287.db2.gz XQZSWUGKURFWEE-XHPQRKPJSA-N 0 0 393.486 6.049 10 0 GKAERN CCOC(=O)c1sc2ncnc(Nc3ccc(Cl)cc3Cl)c2c1C ZINC000019949341 210311079 /nfs/dbraw/zinc/31/10/79/210311079.db2.gz PDFOMFQNEHAJNK-UHFFFAOYSA-N 0 0 382.272 5.227 10 0 GKAERN CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccnc2)cc1 ZINC000019811527 210300674 /nfs/dbraw/zinc/30/06/74/210300674.db2.gz OBIHDWMOWHPELH-XMMPIXPASA-N 0 0 385.536 5.433 10 0 GKAERN C[C@@H]1CCC[C@H](C)N1NC(=O)c1c2ccccc2n(-c2ccccc2)c1Cl ZINC000211836899 208816294 /nfs/dbraw/zinc/81/62/94/208816294.db2.gz WXOHSRHQSINFQQ-IYBDPMFKSA-N 0 0 381.907 5.192 10 0 GKAERN COc1ccc([C@H]2CCN(C[C@@H]3CC=CCC3)c3c(C)cccc3S2)cc1 ZINC000216124939 208822458 /nfs/dbraw/zinc/82/24/58/208822458.db2.gz CGDADRJELPGCOR-DENIHFKCSA-N 0 0 379.569 6.403 10 0 GKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)ccc1O ZINC000001890055 220501024 /nfs/dbraw/zinc/50/10/24/220501024.db2.gz FIPAQYYZFDCRDD-FPFQZNTGSA-N 0 0 382.588 7.786 10 0 GKAERN CCOc1c(OC)cc(C=O)cc1Oc1ccc(C(C)(C)C)cc1C(C)(C)C ZINC000004227144 220695210 /nfs/dbraw/zinc/69/52/10/220695210.db2.gz YLLABAPAUTZITL-UHFFFAOYSA-N 0 0 384.516 6.294 10 0 GKAERN COc1cc(C=O)cc(Oc2ccc(-c3ccc(C)cc3)cc2)c1OC(C)C ZINC000004227217 220694208 /nfs/dbraw/zinc/69/42/08/220694208.db2.gz WEJAGODQASLHBZ-UHFFFAOYSA-N 0 0 376.452 6.063 10 0 GKAERN Cc1cc(C)cc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c1 ZINC000005697680 220892523 /nfs/dbraw/zinc/89/25/23/220892523.db2.gz KGGKTPNSFIFAFB-UHFFFAOYSA-N 0 0 390.321 5.381 10 0 GKAERN CC(=O)NCC[C@@H]1CC(=O)c2ccc(-c3ccc(OCc4ccccc4)cc3)cc21 ZINC000245189551 209025837 /nfs/dbraw/zinc/02/58/37/209025837.db2.gz QXWMUBMQILYTTC-JOCHJYFZSA-N 0 0 399.490 5.129 10 0 GKAERN Cc1nc(-c2ccccc2)sc1-c1ccc(SCc2ccccn2)nn1 ZINC000009116631 221070274 /nfs/dbraw/zinc/07/02/74/221070274.db2.gz VOZCBOJKFMKADP-UHFFFAOYSA-N 0 0 376.510 5.263 10 0 GKAERN O=C(Nc1ccc(OCc2ccccc2)cc1)c1n[nH]c2c1CCc1ccccc1-2 ZINC000009728269 221091151 /nfs/dbraw/zinc/09/11/51/221091151.db2.gz FESOMMWQOXDKAF-UHFFFAOYSA-N 0 0 395.462 5.007 10 0 GKAERN Cc1c([C@H](C)NCc2cc(CC(C)C)[nH]n2)cnn1-c1cccc2ccccc21 ZINC000012299817 221176278 /nfs/dbraw/zinc/17/62/78/221176278.db2.gz ALTSLYNQVBVIFO-KRWDZBQOSA-N 0 0 387.531 5.106 10 0 GKAERN COc1cc(-c2cccs2)cc2c1OCCN(Cc1ccccc1Cl)C2 ZINC000014950460 221319918 /nfs/dbraw/zinc/31/99/18/221319918.db2.gz JHHJQZHVUJJJRD-UHFFFAOYSA-N 0 0 385.916 5.472 10 0 GKAERN COc1cccc(C(=O)N(Cc2ccc(OC)c(OC(C)C)c2)C2CCCC2)c1 ZINC000014994238 221325229 /nfs/dbraw/zinc/32/52/29/221325229.db2.gz NPIUYNFLDJGCCE-UHFFFAOYSA-N 0 0 397.515 5.076 10 0 GKAERN Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccc(C)c(Cl)c2)o1 ZINC000017078776 221377425 /nfs/dbraw/zinc/37/74/25/221377425.db2.gz GOETZATXAUCGOO-UHFFFAOYSA-N 0 0 385.920 5.344 10 0 GKAERN CCc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc([C@H](C)CC)cc2)cc1 ZINC000023328976 221591411 /nfs/dbraw/zinc/59/14/11/221591411.db2.gz DGUDPYRKDYEBJP-GOSISDBHSA-N 0 0 382.507 6.129 10 0 GKAERN COc1ccc(SCc2csc(Cc3ccc(Cl)c(Cl)c3)n2)cc1 ZINC000023313833 221591778 /nfs/dbraw/zinc/59/17/78/221591778.db2.gz PPTDFAVSKRRVQZ-UHFFFAOYSA-N 0 0 396.364 6.342 10 0 GKAERN O=C(CSc1cc(Cl)ccc1Cl)c1ccc(Br)cc1 ZINC000035184953 221813842 /nfs/dbraw/zinc/81/38/42/221813842.db2.gz JZKPUCFKOIKOCU-UHFFFAOYSA-N 0 0 376.102 5.731 10 0 GKAERN C[C@H](Nc1ccc(Cl)c(C(=O)N(C)C)c1)c1ccc(Br)s1 ZINC000038002777 221876857 /nfs/dbraw/zinc/87/68/57/221876857.db2.gz AKOZQOFNQMDICM-VIFPVBQESA-N 0 0 387.730 5.039 10 0 GKAERN O=C(Nc1ccccc1)c1ccc(-c2cnc(NCc3ccccc3)nc2)cc1 ZINC000065025619 222094618 /nfs/dbraw/zinc/09/46/18/222094618.db2.gz WIRPHPIOWRSHGP-UHFFFAOYSA-N 0 0 380.451 5.008 10 0 GKAERN CC(=O)Nc1ccc(Nc2ccnc(Nc3ccc(Cl)cc3Cl)n2)cc1 ZINC000064553186 222074122 /nfs/dbraw/zinc/07/41/22/222074122.db2.gz OZFXSFUCQZPWOO-UHFFFAOYSA-N 0 0 388.258 5.229 10 0 GKAERN Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1[C@@H](CC(C)C)c1cccnc1 ZINC000065385313 222126350 /nfs/dbraw/zinc/12/63/50/222126350.db2.gz FKXVCDCWAHTBNJ-QFIPXVFZSA-N 0 0 385.515 5.290 10 0 GKAERN CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1ccccc1Oc1ccccc1 ZINC000071973502 222201322 /nfs/dbraw/zinc/20/13/22/222201322.db2.gz BYVUDISEWHBKST-LPHOPBHVSA-N 0 0 391.294 6.113 10 0 GKAERN Cc1ccc(C)c(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)c1 ZINC000072260533 222218004 /nfs/dbraw/zinc/21/80/04/222218004.db2.gz BYDPTJHXDLXTQO-UHFFFAOYSA-N 0 0 388.902 6.256 10 0 GKAERN Cc1ccc(CNc2nc(Nc3cccc(Cl)c3C)nc3ccccc32)cc1 ZINC000072260643 222218230 /nfs/dbraw/zinc/21/82/30/222218230.db2.gz JUCAIZYJMITVHU-UHFFFAOYSA-N 0 0 388.902 6.256 10 0 GKAERN COc1ccc(CNc2nc(Nc3ccc(C)c(C)c3)nc3ccccc32)cc1 ZINC000072260723 222218574 /nfs/dbraw/zinc/21/85/74/222218574.db2.gz HSDOMWDVXHVTEI-UHFFFAOYSA-N 0 0 384.483 5.611 10 0 GKAERN COc1ccc(Nc2nc(-c3cccnc3)nc3sc(C)cc32)cc1Cl ZINC000072260874 222218993 /nfs/dbraw/zinc/21/89/93/222218993.db2.gz PELIIKUNEHPYRB-UHFFFAOYSA-N 0 0 382.876 5.467 10 0 GKAERN CCOC(=O)c1sc2nc(C)nc(Nc3ccc(N(CC)CC)cc3)c2c1C ZINC000072260933 222219095 /nfs/dbraw/zinc/21/90/95/222219095.db2.gz GPEMBWKHVFIXHA-UHFFFAOYSA-N 0 0 398.532 5.075 10 0 GKAERN Oc1ccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)cc1 ZINC000072260508 222219305 /nfs/dbraw/zinc/21/93/05/222219305.db2.gz QOMVGNDYEHLCNO-UHFFFAOYSA-N 0 0 376.847 5.345 10 0 GKAERN CC(C)(C)OC(=O)N1CCC[C@@H](CCCOc2nc3ccccc3s2)C1 ZINC000095085067 222329981 /nfs/dbraw/zinc/32/99/81/222329981.db2.gz LMUCJSRIDSKHSW-HNNXBMFYSA-N 0 0 376.522 5.102 10 0 GKAERN CC(C)(C)OC(=O)N1CCCC[C@H]1CCCOc1nsc2ccccc21 ZINC000095086277 222330586 /nfs/dbraw/zinc/33/05/86/222330586.db2.gz YHOHKFDEUAGNBY-HNNXBMFYSA-N 0 0 376.522 5.245 10 0 GKAERN FC(F)(F)c1nn(-c2ccccc2)c2nc3ccc(C(F)(F)F)cc3cc12 ZINC000095931063 222360307 /nfs/dbraw/zinc/36/03/07/222360307.db2.gz CGBXULORJACNTN-UHFFFAOYSA-N 0 0 381.279 5.611 10 0 GKAERN O=C(c1ccc(F)c(F)c1C1CCCC1)c1ccc(F)c(F)c1C1CCCC1 ZINC000095933941 222361605 /nfs/dbraw/zinc/36/16/05/222361605.db2.gz NGUVKZYICQFVCC-UHFFFAOYSA-N 0 0 390.420 6.789 10 0 GKAERN CCOC(=O)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)o1 ZINC000098178293 222454147 /nfs/dbraw/zinc/45/41/47/222454147.db2.gz PIQPDAZGMGZRFU-UHFFFAOYSA-N 0 0 396.657 6.146 10 0 GKAERN Cc1ccc(-c2nn(CC(=O)c3ccccc3)c3c2cnc2c(F)cccc32)cc1 ZINC000085346409 525841977 /nfs/dbraw/zinc/84/19/77/525841977.db2.gz PAYJAUFHKPOBJU-UHFFFAOYSA-N 0 0 395.437 5.582 10 0 GKAERN CC(C)(C)OC(=O)N[C@H](CCOc1cccc2ccccc21)c1ccccc1 ZINC000504446311 526488991 /nfs/dbraw/zinc/48/89/91/526488991.db2.gz DYLNOWNCGBJNMC-OAQYLSRUSA-N 0 0 377.484 5.875 10 0 GKAERN CC(C)(C)OC(=O)n1c2ccccc2c2c1ccc(OCc1ccccc1)c2O ZINC000504015305 526535410 /nfs/dbraw/zinc/53/54/10/526535410.db2.gz VUXZSDVLKNOBFJ-UHFFFAOYSA-N 0 0 389.451 5.862 10 0 GKAERN CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)Nc1cccc(O)c1 ZINC000306147507 528093948 /nfs/dbraw/zinc/09/39/48/528093948.db2.gz ZWSMMQKRRVRXBA-BHVWNTRMSA-N 0 0 395.587 7.476 10 0 GKAERN CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccc(O)cc2O)cc1O ZINC000001531702 560181546 /nfs/dbraw/zinc/18/15/46/560181546.db2.gz OEILZVSHVTYHKL-MZYNZGBKSA-N 0 0 380.484 5.915 10 0 biogenic,in-vitro GKAERN Clc1ccc(CSCc2csc(Cc3ccc4c(c3)OCO4)n2)cc1 ZINC000023310377 570236962 /nfs/dbraw/zinc/23/69/62/570236962.db2.gz RLRATZXNCFZLTK-UHFFFAOYSA-N 0 0 389.929 5.549 10 0 GKAERN COc1ccc(/C=C/C(=O)Nc2cccc(Br)c2C)cc1Cl ZINC000048534386 570250951 /nfs/dbraw/zinc/25/09/51/570250951.db2.gz INAHWTBEUZXNKG-VQHVLOKHSA-N 0 0 380.669 5.071 10 0 GKAERN CC(=O)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@]12C ZINC000100206369 570268600 /nfs/dbraw/zinc/26/86/00/570268600.db2.gz NYJPQNDSCIEILZ-YPWXQOIPSA-N 0 0 386.620 6.322 10 0 GKAERN COc1cc(/C=C/C(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccccc1 ZINC000001972644 570271395 /nfs/dbraw/zinc/27/13/95/570271395.db2.gz OEOSWLWIVBKYRC-ZRDIBKRKSA-N 0 0 387.479 5.543 10 0 GKAERN COc1cccc(CNCc2ccccc2Cl)c1OCc1ccc(C)cc1 ZINC000020873936 570283108 /nfs/dbraw/zinc/28/31/08/570283108.db2.gz AEFLKIDAXVMZGU-UHFFFAOYSA-N 0 0 381.903 5.526 10 0 GKAERN Cc1cccc(COc2cccc(-c3nc(C(=O)N(C)C(C)C)cs3)c2)c1 ZINC000034717404 570320392 /nfs/dbraw/zinc/32/03/92/570320392.db2.gz IBTVYYVEHXKHHA-UHFFFAOYSA-N 0 0 380.513 5.178 10 0 GKAERN Cc1cc(C)c(OCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 ZINC000003097299 570328437 /nfs/dbraw/zinc/32/84/37/570328437.db2.gz CZFBSMJZVHVFJW-UHFFFAOYSA-N 0 0 388.463 5.084 10 0 GKAERN Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)Oc2ccccc2)c(C)c1 ZINC000004395012 570373886 /nfs/dbraw/zinc/37/38/86/570373886.db2.gz ITWAIZMZKFVBTG-UHFFFAOYSA-N 0 0 376.500 5.373 10 0 GKAERN Cc1ccsc1-c1nc(CSCC(=O)N[C@H](C)c2ccccc2)c(C)o1 ZINC000005057718 570407756 /nfs/dbraw/zinc/40/77/56/570407756.db2.gz PITQWXLUJVGIEO-CQSZACIVSA-N 0 0 386.542 5.131 10 0 GKAERN Cc1ccsc1-c1nc(CSCC(=O)N[C@@H](C)c2ccccc2)c(C)o1 ZINC000005057717 570407789 /nfs/dbraw/zinc/40/77/89/570407789.db2.gz PITQWXLUJVGIEO-AWEZNQCLSA-N 0 0 386.542 5.131 10 0 GKAERN Cc1cccc(-n2nc(-c3ccccc3)cc2OC(=O)c2ccccc2C)c1C ZINC000035689890 570422526 /nfs/dbraw/zinc/42/25/26/570422526.db2.gz LXVFGKDCCNFOKK-UHFFFAOYSA-N 0 0 382.463 5.684 10 0 GKAERN CC1=C(/C=C/C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)CC1 ZINC000005766454 570456129 /nfs/dbraw/zinc/45/61/29/570456129.db2.gz YUGCAAVRZWBXEQ-FMCTZRJNSA-N 0 0 384.648 7.619 10 0 endogenous,in-man GKAERN c1ccc(-c2nc3ccccc3nc2-c2ccc3c(c2)sc2ccccc23)cc1 ZINC000005775535 570456393 /nfs/dbraw/zinc/45/63/93/570456393.db2.gz VNYUDVYQUBXCAI-UHFFFAOYSA-N 0 0 388.495 7.332 10 0 GKAERN OCCCn1c(-c2ccc3ccccc3c2)cs/c1=N\c1cccc(Cl)c1 ZINC000005777933 570456536 /nfs/dbraw/zinc/45/65/36/570456536.db2.gz CXLSFWKXFIVEML-GYHWCHFESA-N 0 0 394.927 5.638 10 0 GKAERN CCOc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2ccc(CC)cc2)cc1 ZINC000035818734 570457594 /nfs/dbraw/zinc/45/75/94/570457594.db2.gz QBBYECCMDWGVAR-QHCPKHFHSA-N 0 0 389.499 5.086 10 0 GKAERN O=C(COc1cc(-c2ccccc2)nc2ccccc21)Nc1ccc(F)c(F)c1 ZINC000032985665 570573406 /nfs/dbraw/zinc/57/34/06/570573406.db2.gz XMHSORYMOPPPCQ-UHFFFAOYSA-N 0 0 390.389 5.198 10 0 GKAERN C[C@H](NC(=O)Nc1ccc(F)cc1)c1c2c(sc1-n1cccc1)CCCC2 ZINC000006768614 570578765 /nfs/dbraw/zinc/57/87/65/570578765.db2.gz QIPGRMDYEYSZMV-AWEZNQCLSA-N 0 0 383.492 5.439 10 0 GKAERN Cc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)cc1 ZINC000005603186 570668117 /nfs/dbraw/zinc/66/81/17/570668117.db2.gz ZZFCNRVCWGFQSO-SQJMNOBHSA-N 0 0 398.462 5.009 10 0 GKAERN CC(C)[C@H]1CC[C@H](C)C[C@@H]1N(Cc1ccccc1)C(=O)c1cccc2ccccc21 ZINC000013464177 570755332 /nfs/dbraw/zinc/75/53/32/570755332.db2.gz HDMWSXJZXAEOQY-WBWMCNGVSA-N 0 0 399.578 6.943 10 0 GKAERN COc1ccccc1CNCc1ccc(-c2ccc(Br)cc2C)o1 ZINC000013720759 570779873 /nfs/dbraw/zinc/77/98/73/570779873.db2.gz MQLSXOKLTFWRND-UHFFFAOYSA-N 0 0 386.289 5.316 10 0 GKAERN COc1ccccc1CNCc1cc(Cl)cc(OC)c1OCc1ccccc1 ZINC000013720816 570780098 /nfs/dbraw/zinc/78/00/98/570780098.db2.gz MOVBNUVIFNDXKQ-UHFFFAOYSA-N 0 0 397.902 5.226 10 0 GKAERN CCC1=Nc2cc(C(=O)N3CCc4ccccc43)ccc2Sc2ccccc21 ZINC000004929522 571016688 /nfs/dbraw/zinc/01/66/88/571016688.db2.gz GBIYALCWOQNXFT-UHFFFAOYSA-N 0 0 384.504 5.885 10 0 GKAERN C[Si](C)(C)CCSCc1nc(-c2cc(Br)cs2)no1 ZINC000725245082 571036499 /nfs/dbraw/zinc/03/64/99/571036499.db2.gz DWXKIWOEDYPBPK-UHFFFAOYSA-N 0 0 377.405 5.132 10 0 GKAERN CC(C)(C)OC(=O)NC[C@@H](Nc1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000095912892 571095343 /nfs/dbraw/zinc/09/53/43/571095343.db2.gz NQXGGONJQYPUBM-QGZVFWFLSA-N 0 0 381.303 5.671 10 0 GKAERN COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C/C=C(\C)CCC=C(C)C ZINC000001531348 571679961 /nfs/dbraw/zinc/67/99/61/571679961.db2.gz MQYYTNPXQXSQGM-CAOOACKPSA-N 0 0 392.495 6.755 10 0 endogenous,in-man GKAERN O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1 ZINC000020149004 581098135 /nfs/dbraw/zinc/09/81/35/581098135.db2.gz CPVRYQAOUPSUDO-UHFFFAOYSA-N 0 0 396.450 5.133 10 0 in-vivo GKAERN O=C1CC[C@H](Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)O1 ZINC000503916428 231281496 /nfs/dbraw/zinc/28/14/96/231281496.db2.gz IPOONZCKCXAJSU-JOCHJYFZSA-N 0 0 388.463 5.093 10 0 GKAERN CC(C)CCC[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 ZINC000253609235 222744733 /nfs/dbraw/zinc/74/47/33/222744733.db2.gz IZVFFXVYBHFIHY-LLFZLOFHSA-N 0 0 386.664 7.389 10 0 GKAERN CC(C)c1ccc(O[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 ZINC000014040159 210099693 /nfs/dbraw/zinc/09/96/93/210099693.db2.gz OZPCQBWLOLYHPO-IBGZPJMESA-N 0 0 389.495 5.795 10 0 GKAERN CCOc1cccc(CNCc2ccccc2OC)c1OCc1ccccc1F ZINC000013720851 210084220 /nfs/dbraw/zinc/08/42/20/210084220.db2.gz NQKXZUBBSSNIKV-UHFFFAOYSA-N 0 0 395.474 5.102 10 0 GKAERN COc1ccc(-c2nc(CN(C)[C@H](C)c3nc(C)sc3C)c(C)o2)cc1C ZINC000012595440 209983637 /nfs/dbraw/zinc/98/36/37/209983637.db2.gz RDCOSXJNTIGATD-CYBMUJFWSA-N 0 0 385.533 5.233 10 0 GKAERN Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H](c1ccccc1)CC[C@@H]2c1ccccc1 ZINC000008856723 209804283 /nfs/dbraw/zinc/80/42/83/209804283.db2.gz DFUVYUIOKPEVNC-SDZTWWDVSA-N 0 0 395.502 5.462 10 0 GKAERN COC(=O)c1cc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC ZINC000006180573 209635620 /nfs/dbraw/zinc/63/56/20/209635620.db2.gz BOLBZSJNRULSBQ-UHFFFAOYSA-N 0 0 395.842 5.055 10 0 GKAERN CCC/C=C1/OC(=O)C2=C1CC[C@H]1[C@@H]2[C@@]23CC[C@@H]1C=C2C(=O)O/C3=C/CCC ZINC000103544281 291146354 /nfs/dbraw/zinc/14/63/54/291146354.db2.gz UBBRXVRQZJSDAK-HHNOCANESA-N 0 0 380.484 5.127 10 0 biogenic,in-vitro GKAERN Clc1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1Cl ZINC000002568326 209369178 /nfs/dbraw/zinc/36/91/78/209369178.db2.gz PAYFWJAKKLILIT-UHFFFAOYSA-N 0 0 395.327 7.927 10 0 GKAERN Cc1ccc(/C=C/C(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1 ZINC000001974676 209343933 /nfs/dbraw/zinc/34/39/33/209343933.db2.gz NUBWKOXFZYPIOK-MDZDMXLPSA-N 0 0 399.313 5.533 10 0 GKAERN COc1cc(/C=C/C(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccccc1 ZINC000001972642 209343879 /nfs/dbraw/zinc/34/38/79/209343879.db2.gz SQMPCVAWVBUNSR-SDNWHVSQSA-N 0 0 387.479 5.543 10 0 GKAERN CCc1cccc(CC)c1NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000001925686 209342485 /nfs/dbraw/zinc/34/24/85/209342485.db2.gz RVQUFFQTBJESSZ-OBGWFSINSA-N 0 0 385.507 6.042 10 0 GKAERN Cc1sc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)nc1-c1ccccc1 ZINC000001937224 209342210 /nfs/dbraw/zinc/34/22/10/209342210.db2.gz XJOZZKWQOUJZTR-CSKARUKUSA-N 0 0 389.307 6.077 10 0 GKAERN Cc1cc(Br)cc2c(Br)cc(-c3ccccc3)nc12 ZINC000036075691 209247253 /nfs/dbraw/zinc/24/72/53/209247253.db2.gz YJPHXWANMAGCHS-UHFFFAOYSA-N 0 0 377.079 5.735 10 0 GKAERN CC(=O)N1CCC(Nc2ccccc2Oc2ccc(Cl)cc2Cl)CC1 ZINC000034808626 209247107 /nfs/dbraw/zinc/24/71/07/209247107.db2.gz BPGAIFWIWOHDNX-UHFFFAOYSA-N 0 0 379.287 5.209 10 0 GKAERN CC(C)C(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000034323034 209245625 /nfs/dbraw/zinc/24/56/25/209245625.db2.gz WUNZCWYFDRPACL-UHFFFAOYSA-N 0 0 380.491 5.562 10 0 GKAERN CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@H](C)c1ccccc1 ZINC000033820103 209244828 /nfs/dbraw/zinc/24/48/28/209244828.db2.gz RWIUTHWKQHRQNP-RLYLQSHJSA-N 0 0 383.620 7.677 10 0 in-man GKAERN CSc1nnc(C)c(C=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 ZINC000100381377 209243585 /nfs/dbraw/zinc/24/35/85/209243585.db2.gz QZTQVYVSGDLQSD-ARJAWSKDSA-N 0 0 394.344 5.022 10 0 GKAERN O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCc2ccccc2C1 ZINC000090558142 209238364 /nfs/dbraw/zinc/23/83/64/209238364.db2.gz AHWUXGXQRQTVKQ-UHFFFAOYSA-N 0 0 377.434 5.072 10 0 GKAERN CCCC[C@@]1(C)Cc2c(Cl)cccc2N(c2cnc3ccccc3c2)C1=O ZINC000090428374 209238336 /nfs/dbraw/zinc/23/83/36/209238336.db2.gz VTHYVYASWXMFIM-QHCPKHFHSA-N 0 0 378.903 6.306 10 0 GKAERN Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)ncnc2-c1ccccc1 ZINC000090396135 209237681 /nfs/dbraw/zinc/23/76/81/209237681.db2.gz YOEPYRRTMCNYCD-UHFFFAOYSA-N 0 0 379.463 5.164 10 0 GKAERN O=C(NCCc1csc2ccc(Cl)cc12)c1ccccc1Br ZINC000090493684 209236707 /nfs/dbraw/zinc/23/67/07/209236707.db2.gz UUBYREQFGWMMBP-UHFFFAOYSA-N 0 0 394.721 5.290 10 0 GKAERN OCc1cc(Cl)c2cc(O)c(Oc3cccc4cc(Cl)cnc43)cc2c1 ZINC000006094462 209233418 /nfs/dbraw/zinc/23/34/18/209233418.db2.gz JLLPFTPHTNXAHD-UHFFFAOYSA-N 0 0 386.234 5.685 10 0 GKAERN CCn1c(COC(N)=O)nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1 ZINC000005887659 209231607 /nfs/dbraw/zinc/23/16/07/209231607.db2.gz DZDBFTOJTKMPJQ-UHFFFAOYSA-N 0 0 388.320 5.080 10 0 GKAERN O=C1CS[C@@H](c2c(F)cccc2Cl)N1c1cccc(Br)c1 ZINC000003648299 209229683 /nfs/dbraw/zinc/22/96/83/209229683.db2.gz GGOBUTOFDIUVIV-HNNXBMFYSA-N 0 0 386.673 5.020 10 0 GKAERN O=C(/C=C/c1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000001945829 212260399 /nfs/dbraw/zinc/26/03/99/212260399.db2.gz FLONGRICXDUHQL-XCVCLJGOSA-N 0 0 375.280 5.769 10 0 GKAERN CCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(Cl)cc3)n2)cc1 ZINC000001966460 212260319 /nfs/dbraw/zinc/26/03/19/212260319.db2.gz VSVMSPWGMVIXSW-LFYBBSHMSA-N 0 0 384.888 5.514 10 0 GKAERN CCCCOc1ccc(/C=C/C(=O)Nc2ccc(C)cc2Br)cc1 ZINC000001930423 212260102 /nfs/dbraw/zinc/26/01/02/212260102.db2.gz ATAGYMMUBCOAMP-XYOKQWHBSA-N 0 0 388.305 5.588 10 0 GKAERN CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(Cl)cc1 ZINC000001945723 212259976 /nfs/dbraw/zinc/25/99/76/212259976.db2.gz AQPJRVXNQGGICN-UHFFFAOYSA-N 0 0 399.899 5.806 10 0 GKAERN Cc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1Cl ZINC000001925894 212259701 /nfs/dbraw/zinc/25/97/01/212259701.db2.gz POQBKGCWQWLBIE-GXDHUFHOSA-N 0 0 377.871 5.879 10 0 GKAERN CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C)cc2)sc2c1CC[C@H](C)C2 ZINC000001937431 212259742 /nfs/dbraw/zinc/25/97/42/212259742.db2.gz PZXAKMPOWOCRDP-PABFRNLHSA-N 0 0 383.513 5.010 10 0 GKAERN Cc1sc(NC(=O)/C=C/c2ccc(Cl)cc2)nc1-c1cccc(Cl)c1 ZINC000001974238 212261566 /nfs/dbraw/zinc/26/15/66/212261566.db2.gz MSSOPFIYXCZVJZ-JXMROGBWSA-N 0 0 389.307 6.077 10 0 GKAERN Cc1ccc(C)c(-c2csc(NC(=O)c3cccc(Br)c3)n2)c1 ZINC000001510205 212248637 /nfs/dbraw/zinc/24/86/37/212248637.db2.gz PGKLMOWEWXPMCS-UHFFFAOYSA-N 0 0 387.302 5.442 10 0 GKAERN Cc1cccc(N2CCN(c3cccc(Cl)c3)[C@H]2C(Cl)(Cl)Cl)c1 ZINC000255998878 209222999 /nfs/dbraw/zinc/22/29/99/209222999.db2.gz REKXLPIXUCEDSI-INIZCTEOSA-N 0 0 390.141 5.671 10 0 GKAERN O=C1C[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000072171967 209218107 /nfs/dbraw/zinc/21/81/07/209218107.db2.gz RAERAPYSCWYQAO-AKIFATBCSA-N 0 0 396.317 6.122 10 0 GKAERN CCOc1ccc(-c2nc(NC(=O)c3ccc(C(C)C)cc3)sc2C)cc1 ZINC000001284262 212233447 /nfs/dbraw/zinc/23/34/47/212233447.db2.gz JQWKCUBWIWNQGF-UHFFFAOYSA-N 0 0 380.513 5.893 10 0 GKAERN O=C1NC(=S)SC1=Cc1cccc(OCc2c(F)cccc2Cl)c1 ZINC000001138881 212221864 /nfs/dbraw/zinc/22/18/64/212221864.db2.gz HYCAPMVKEYHWAJ-OVCLIPMQSA-N 0 0 379.865 5.387 10 0 GKAERN CCCCc1nc(Cl)c([C@H]2C[C@H](c3ccccc3)ON2c2ccccc2)[nH]1 ZINC000090429152 212151915 /nfs/dbraw/zinc/15/19/15/212151915.db2.gz ZGNGEZQDYZKCOQ-RTBURBONSA-N 0 0 381.907 6.030 10 0 GKAERN C[C@@]1(c2ccccc2)Cc2c(F)cccc2N(c2cnc3ccccc3c2)C1=O ZINC000090558656 212151727 /nfs/dbraw/zinc/15/17/27/212151727.db2.gz YTJUERQPXREQFS-VWLOTQADSA-N 0 0 382.438 5.553 10 0 GKAERN Brc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccc3)n2)cc1 ZINC000090549416 212150991 /nfs/dbraw/zinc/15/09/91/212150991.db2.gz AQIZKIPLILIXOK-UHFFFAOYSA-N 0 0 388.268 5.635 10 0 GKAERN CC(C)=CCc1c(O)c2c(cc1[C@H]1CCc3ccc(O)cc3O1)C=CC(C)(C)O2 ZINC000085989171 212149293 /nfs/dbraw/zinc/14/92/93/212149293.db2.gz QSCBHDIGHKHWKC-OAQYLSRUSA-N 0 0 392.495 5.857 10 0 GKAERN CCCCNC(=O)O[C@@H](c1nc2ccccc2o1)c1c(F)cccc1Cl ZINC000005552301 212148655 /nfs/dbraw/zinc/14/86/55/212148655.db2.gz IGAFXBFJUFBXHM-QGZVFWFLSA-N 0 0 376.815 5.236 10 0 GKAERN Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1C ZINC000005618116 212148127 /nfs/dbraw/zinc/14/81/27/212148127.db2.gz YEKBXWSKWQQSKI-UHFFFAOYSA-N 0 0 377.296 5.986 10 0 GKAERN CC1=Nc2ccccc2N=C(c2c[nH]c3ccccc32)[C@@H]1c1c[nH]c2ccccc21 ZINC000255962976 212137318 /nfs/dbraw/zinc/13/73/18/212137318.db2.gz ARHMPAUIHXBALM-VWLOTQADSA-N 0 0 388.474 6.660 10 0 GKAERN Cc1ccc(C(=O)Nc2sc(Br)nc2-c2cccs2)cc1 ZINC000032500055 203794788 /nfs/dbraw/zinc/79/47/88/203794788.db2.gz QFALDIWEGOAOBJ-UHFFFAOYSA-N 0 0 379.304 5.195 10 0 GKAERN Cc1cc(C)c2c(n1)sc(C(=O)c1ccccc1)c2NC(=O)c1ccccc1 ZINC000090376428 203830129 /nfs/dbraw/zinc/83/01/29/203830129.db2.gz MQLWKFOUJMIIFY-UHFFFAOYSA-N 0 0 386.476 5.396 10 0 GKAERN CC(C)Cc1ccc([C@H](C)c2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000004289195 204036522 /nfs/dbraw/zinc/03/65/22/204036522.db2.gz SMPAHYZGHOIXHA-ZDUSSCGKSA-N 0 0 375.299 6.394 10 0 GKAERN Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)c1 ZINC000004747852 204073650 /nfs/dbraw/zinc/07/36/50/204073650.db2.gz VLKPVHMJAMQMLM-UHFFFAOYSA-N 0 0 384.504 6.346 10 0 GKAERN COC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc32)cc1 ZINC000004616467 204057787 /nfs/dbraw/zinc/05/77/87/204057787.db2.gz WBLLIZAEHNGTFX-UHFFFAOYSA-N 0 0 389.842 5.480 10 0 GKAERN CCCC[C@H](c1cc2ccccc2n1Cc1ccccc1)n1nnc2ccccc21 ZINC000005310067 204125036 /nfs/dbraw/zinc/12/50/36/204125036.db2.gz HOUXVICJBSOPQE-RUZDIDTESA-N 0 0 394.522 6.214 10 0 GKAERN COC(=O)c1c(C)c(Cc2ccccc2)sc1NC(=O)CCc1ccccc1 ZINC000005724578 204148604 /nfs/dbraw/zinc/14/86/04/204148604.db2.gz NTJSINVTMXRXGL-UHFFFAOYSA-N 0 0 393.508 5.005 10 0 GKAERN O=C(c1ccc(OCc2ccccc2)cc1)[C@H](Nc1ccccc1)c1ccccc1 ZINC000005421461 204130444 /nfs/dbraw/zinc/13/04/44/204130444.db2.gz DBLMMZNVPKDRCE-AREMUKBSSA-N 0 0 393.486 6.302 10 0 GKAERN CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2cccs2)N1c1ccc(C)cc1 ZINC000005394346 204131155 /nfs/dbraw/zinc/13/11/55/204131155.db2.gz OFNCQCUHZYVBKU-OAQYLSRUSA-N 0 0 395.915 5.638 10 0 GKAERN Clc1ccc(C2=NN(c3cccc4ccccc43)[C@H](c3ccccc3)C2)cc1 ZINC000005488059 204135997 /nfs/dbraw/zinc/13/59/97/204135997.db2.gz PBNHCZWUTRVPTH-VWLOTQADSA-N 0 0 382.894 6.849 10 0 GKAERN Clc1ccc(C2(c3ccc(Cl)cc3)C[C@H]2n2nnc3ccccc32)cc1 ZINC000005521037 204137497 /nfs/dbraw/zinc/13/74/97/204137497.db2.gz NFOIWXPERXYDJM-HXUWFJFHSA-N 0 0 380.278 5.669 10 0 GKAERN CCCCSc1ccc(NCCC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000005567885 204139971 /nfs/dbraw/zinc/13/99/71/204139971.db2.gz KVDHDGLIZORYHT-UHFFFAOYSA-N 0 0 382.356 6.571 10 0 GKAERN CCc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1 ZINC000005667611 204145827 /nfs/dbraw/zinc/14/58/27/204145827.db2.gz GIPSQZPSTVNQKC-UHFFFAOYSA-N 0 0 384.504 6.292 10 0 GKAERN COc1cccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)c1 ZINC000006794144 204206907 /nfs/dbraw/zinc/20/69/07/204206907.db2.gz ZYPMWBQERNJMIA-UHFFFAOYSA-N 0 0 386.476 5.738 10 0 GKAERN CCc1ccc(NC(=S)N(Cc2ccc(C)cc2)[C@@H](C)c2ccccc2)cc1 ZINC000006518964 204182306 /nfs/dbraw/zinc/18/23/06/204182306.db2.gz BIGOQFACEVZLFJ-FQEVSTJZSA-N 0 0 388.580 6.518 10 0 GKAERN CC(C)(C)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1 ZINC000006950815 204227559 /nfs/dbraw/zinc/22/75/59/204227559.db2.gz HOOHLDQAZJRFBY-UHFFFAOYSA-N 0 0 390.552 6.239 10 0 GKAERN C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008562729 204279900 /nfs/dbraw/zinc/27/99/00/204279900.db2.gz AMHUDWNIIUSLBH-CQSZACIVSA-N 0 0 386.278 6.066 10 0 GKAERN O=C(Cn1c2ccccc2nc1-c1ccccc1F)Nc1cccc(Cl)c1 ZINC000008787432 204291417 /nfs/dbraw/zinc/29/14/17/204291417.db2.gz JGHVFHXQARMGTH-UHFFFAOYSA-N 0 0 379.822 5.135 10 0 GKAERN Fc1ccccc1-c1nc2ccccc2n1Cc1ccc(Br)cc1 ZINC000008787489 204291613 /nfs/dbraw/zinc/29/16/13/204291613.db2.gz GIVWOEKPTVAPDJ-UHFFFAOYSA-N 0 0 381.248 5.653 10 0 GKAERN COc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2Br)cc1 ZINC000008566624 204279181 /nfs/dbraw/zinc/27/91/81/204279181.db2.gz MBUZDHMRAJCMPW-UHFFFAOYSA-N 0 0 383.241 5.344 10 0 GKAERN CC(C)N1C(=O)[C@@H](Cc2ccc(Br)cc2)S[C@H]1c1cccs1 ZINC000012274219 204387527 /nfs/dbraw/zinc/38/75/27/204387527.db2.gz PKOGXSCRKYWINO-WBVHZDCISA-N 0 0 396.375 5.104 10 0 GKAERN Clc1ccc(Cl)c(CNc2n[nH]c3cccc(Oc4ccccc4)c32)c1 ZINC000028463067 204873784 /nfs/dbraw/zinc/87/37/84/204873784.db2.gz OYYYIQNTTZJJCS-UHFFFAOYSA-N 0 0 384.266 6.274 10 0 GKAERN CCOP(=O)(OCC)C(CCc1ccccc1)P(=O)(OCC)OCC ZINC000029222759 204887671 /nfs/dbraw/zinc/88/76/71/204887671.db2.gz RBJIMWSHPXSNRP-UHFFFAOYSA-N 0 0 392.369 5.478 10 0 GKAERN O=C(/C=C\c1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1 ZINC000033306899 204958668 /nfs/dbraw/zinc/95/86/68/204958668.db2.gz YCSKMRDSCIUHMI-BAQGIRSFSA-N 0 0 393.693 5.364 10 0 GKAERN Cc1ccc(-c2cc(-c3ccc(C)cc3C)n(-c3ccc(Cl)cc3)n2)c(C)c1 ZINC000036611270 205017327 /nfs/dbraw/zinc/01/73/27/205017327.db2.gz MOPRBNOZLRNSNY-UHFFFAOYSA-N 0 0 386.926 7.093 10 0 GKAERN Cc1nc(NC(=O)c2cccc(Br)c2)sc1Cc1ccccc1 ZINC000036639276 205019547 /nfs/dbraw/zinc/01/95/47/205019547.db2.gz JMELIDMENGTCSX-UHFFFAOYSA-N 0 0 387.302 5.057 10 0 GKAERN CC(C)CC(=O)N(c1ccccc1)C1CCN(Cc2ccc(F)cc2F)CC1 ZINC000037587909 205029710 /nfs/dbraw/zinc/02/97/10/205029710.db2.gz PLTGVRWUTGKRTR-UHFFFAOYSA-N 0 0 386.486 5.009 10 0 GKAERN O=C(Nc1cccc2ccccc21)c1sc2ccc3ccccc3c2c1Cl ZINC000040838431 205072161 /nfs/dbraw/zinc/07/21/61/205072161.db2.gz RQGFFWTXSKIONT-UHFFFAOYSA-N 0 0 387.891 7.113 10 0 GKAERN Cc1cc(Oc2ncnc(Nc3ccc(F)c(Cl)c3)c2N)ccc1Cl ZINC000040797610 205072417 /nfs/dbraw/zinc/07/24/17/205072417.db2.gz GOVIABKQCDSOHI-UHFFFAOYSA-N 0 0 379.222 5.349 10 0 GKAERN Cc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3Cl)c2N)cc1C ZINC000040783349 205072688 /nfs/dbraw/zinc/07/26/88/205072688.db2.gz QBYZTJZUKWZBAT-UHFFFAOYSA-N 0 0 375.259 5.518 10 0 GKAERN Cc1cc(OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc(C)c1Cl ZINC000040870400 205073735 /nfs/dbraw/zinc/07/37/35/205073735.db2.gz OTKMGVICIVSUCH-UHFFFAOYSA-N 0 0 390.867 5.237 10 0 GKAERN CCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(OCCCC)cc2)cc1 ZINC000040864870 205074591 /nfs/dbraw/zinc/07/45/91/205074591.db2.gz JAIDIAHUVYMZAX-CXUHLZMHSA-N 0 0 395.499 5.474 10 0 GKAERN Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)c(C)c1 ZINC000040883449 205074605 /nfs/dbraw/zinc/07/46/05/205074605.db2.gz CKRDKVDUQDICAG-UHFFFAOYSA-N 0 0 379.843 5.428 10 0 GKAERN Cc1cc(OC(=O)COc2c(C)cc(Br)cc2C)cc(C)c1Cl ZINC000040865882 205074783 /nfs/dbraw/zinc/07/47/83/205074783.db2.gz LOJDVZAERYIVTN-UHFFFAOYSA-N 0 0 397.696 5.321 10 0 GKAERN Clc1ccc(Nc2nc3ccccc3c(NC3CCCCC3)n2)c(Cl)c1 ZINC000041152705 205078114 /nfs/dbraw/zinc/07/81/14/205078114.db2.gz WKHVHWABLVGGBN-UHFFFAOYSA-N 0 0 387.314 6.425 10 0 GKAERN Clc1ccc(COc2ccc(I)cc2)cc1Cl ZINC000070133786 205278629 /nfs/dbraw/zinc/27/86/29/205278629.db2.gz KGCUVJBEMASFOC-UHFFFAOYSA-N 0 0 379.024 5.177 10 0 GKAERN CCOc1ccc2nc(-c3cccnc3)nc(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000072319622 205324200 /nfs/dbraw/zinc/32/42/00/205324200.db2.gz PJGRMWJZYHTYCE-UHFFFAOYSA-N 0 0 394.837 5.627 10 0 GKAERN Cc1ccc(Nc2nc3ccccc3c(NCc3ccccc3Cl)n2)cc1C ZINC000072260534 205318557 /nfs/dbraw/zinc/31/85/57/205318557.db2.gz NQWLSTQKKXGWFZ-UHFFFAOYSA-N 0 0 388.902 6.256 10 0 GKAERN CCOC(=O)c1sc2nc(C)nc(Nc3cc(Cl)ccc3C)c2c1C ZINC000072260956 205318609 /nfs/dbraw/zinc/31/86/09/205318609.db2.gz PVUUUGKJQQANMC-UHFFFAOYSA-N 0 0 375.881 5.190 10 0 GKAERN CCOC(=O)c1sc2nc(C)nc(Nc3ccc(F)c(Cl)c3)c2c1C ZINC000072260957 205319112 /nfs/dbraw/zinc/31/91/12/205319112.db2.gz DKCJNECFAOZTEL-UHFFFAOYSA-N 0 0 379.844 5.021 10 0 GKAERN COc1ccc(CNc2nc(Nc3ccc(C(C)=O)cc3)nc3ccccc32)cc1 ZINC000072260712 205319186 /nfs/dbraw/zinc/31/91/86/205319186.db2.gz QRIBWNSYVPTBSA-UHFFFAOYSA-N 0 0 398.466 5.197 10 0 GKAERN Cc1ccc(CNc2nc(Nc3ccc(N(C)C)cc3)nc3ccccc32)cc1 ZINC000072260613 205319496 /nfs/dbraw/zinc/31/94/96/205319496.db2.gz IYBGSWLTEUTPDM-UHFFFAOYSA-N 0 0 383.499 5.360 10 0 GKAERN Oc1ccc(/C=C\c2ccc(/C=C\c3ccc(O)cc3)c(Br)c2)cc1 ZINC000083433922 205389172 /nfs/dbraw/zinc/38/91/72/205389172.db2.gz OXPHQQMZTXMEGO-HBYUYULDSA-N 0 0 393.280 6.201 10 0 GKAERN O[C@@](c1ccccc1)(c1ccc(Br)cc1)C1=CCC(F)(F)C=C1 ZINC000095932700 205504765 /nfs/dbraw/zinc/50/47/65/205504765.db2.gz QMHQYWZKHVGQMU-IBGZPJMESA-N 0 0 377.228 5.207 10 0 GKAERN FC(F)(F)c1cc(-c2cccc(Br)c2)nc(-c2ccccc2)n1 ZINC000217026480 211746790 /nfs/dbraw/zinc/74/67/90/211746790.db2.gz ZKOCWPRMXNGOKF-UHFFFAOYSA-N 0 0 379.179 5.592 10 0 GKAERN C(=C/c1cccc(OCc2ccccc2)c1)\c1ccc(OCc2ccccc2)cc1 ZINC000026817631 206006485 /nfs/dbraw/zinc/00/64/85/206006485.db2.gz DSJPBAWEEGTDBG-CCEZHUSRSA-N 0 0 392.498 7.015 10 0 GKAERN O=C(N[C@@H](c1cccs1)c1ccccc1)c1csc(Br)c1 ZINC000030864906 206080848 /nfs/dbraw/zinc/08/08/48/206080848.db2.gz FSTUNQHFSDYQEW-OAHLLOKOSA-N 0 0 378.316 5.092 10 0 GKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 ZINC000256327452 206150634 /nfs/dbraw/zinc/15/06/34/206150634.db2.gz UVIQSJCZCSLXRZ-MIVGUHOCSA-N 0 0 391.555 5.969 10 0 in-vitro GKAERN CC1=C(C)[C@H](C)C(C(C2=C(C)C(C)=C(C)[C@@H]2C)C2=C(C)C(C)=C(C)[C@@H]2C)=C1C ZINC000263583821 206185186 /nfs/dbraw/zinc/18/51/86/206185186.db2.gz BGIKSKHWJSRIJQ-RRPUWOKSSA-N 0 0 376.628 8.510 10 0 GKAERN O=C(Cc1cccc2ccccc21)Nc1ccc(-c2cn3ccsc3n2)cc1 ZINC000008280157 206224301 /nfs/dbraw/zinc/22/43/01/206224301.db2.gz SFHNRVBQUCPZPO-UHFFFAOYSA-N 0 0 383.476 5.397 10 0 GKAERN Fc1ccc(SCc2nnn(C3CC3)c2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000334162063 206255339 /nfs/dbraw/zinc/25/53/39/206255339.db2.gz IZECFIDBRHCZLW-UHFFFAOYSA-N 0 0 394.302 6.018 10 0 GKAERN CCCCc1nc(Cl)c([C@@H]2C[C@@H](c3ccccc3)ON2c2ccccc2)[nH]1 ZINC000090429154 206295757 /nfs/dbraw/zinc/29/57/57/206295757.db2.gz ZGNGEZQDYZKCOQ-OALUTQOASA-N 0 0 381.907 6.030 10 0 GKAERN Cc1cccc(N2O[C@@H](c3ccccc3)C[C@@H]2c2ccc(-c3ccccc3)cc2)c1 ZINC000090398071 206296874 /nfs/dbraw/zinc/29/68/74/206296874.db2.gz STAPOHCBRJJQLB-VSGBNLITSA-N 0 0 391.514 7.286 10 0 GKAERN O=C(c1ccco1)c1c(=O)c2cc(Cl)cc(Cl)c2oc1-c1ccccc1 ZINC000090484266 206298946 /nfs/dbraw/zinc/29/89/46/206298946.db2.gz HJXLPGFTWVYXDS-UHFFFAOYSA-N 0 0 385.202 5.591 10 0 GKAERN Clc1cccc(Cl)c1Cn1c(/C=C\c2ccccc2)nc2ccccc21 ZINC000033373108 206303607 /nfs/dbraw/zinc/30/36/07/206303607.db2.gz PKRGXMYJXASSLM-YPKPFQOOSA-N 0 0 379.290 6.562 10 0 GKAERN CC(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(-c4ccccc4)cc3c2)cc1 ZINC000090765686 206299181 /nfs/dbraw/zinc/29/91/81/206299181.db2.gz QRSSSULVQIMFBS-UHFFFAOYSA-N 0 0 390.508 5.759 10 0 GKAERN COc1cc(Br)c(CNc2ccc(Cl)c(Cl)c2)cc1OC ZINC000035038733 206380598 /nfs/dbraw/zinc/38/05/98/206380598.db2.gz ZWNQTZORFYDGRC-UHFFFAOYSA-N 0 0 391.092 5.385 10 0 GKAERN CCCCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 ZINC000001925753 206394411 /nfs/dbraw/zinc/39/44/11/206394411.db2.gz HOGXJCJXOUFMTO-CXUHLZMHSA-N 0 0 378.516 5.508 10 0 GKAERN CCOc1ccc(Br)cc1/C=C/C(=O)Nc1cc(Cl)ccc1C ZINC000001924760 206394489 /nfs/dbraw/zinc/39/44/89/206394489.db2.gz CDOCMSPLLUGQEA-WEVVVXLNSA-N 0 0 394.696 5.462 10 0 GKAERN CCCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000001930457 206394805 /nfs/dbraw/zinc/39/48/05/206394805.db2.gz OIODMXSNKHEIDI-IZZDOVSWSA-N 0 0 397.824 6.190 10 0 GKAERN COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1 ZINC000001945556 206394942 /nfs/dbraw/zinc/39/49/42/206394942.db2.gz DUZYOTGBOAGOLS-VQHVLOKHSA-N 0 0 389.879 5.105 10 0 GKAERN CO[P@@](=O)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1 ZINC000002014280 206395351 /nfs/dbraw/zinc/39/53/51/206395351.db2.gz MAKUYRKZFGSMMG-HXUWFJFHSA-N 0 0 396.004 5.300 10 0 GKAERN CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C)c1-c1ccc(Cl)cc1 ZINC000001973791 206395539 /nfs/dbraw/zinc/39/55/39/206395539.db2.gz PLEUIXKTFOOIMF-UHFFFAOYSA-N 0 0 399.899 5.806 10 0 GKAERN CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)c1ccccc1F ZINC000001974025 206396027 /nfs/dbraw/zinc/39/60/27/206396027.db2.gz ZVWZJXKUFQRZFW-UHFFFAOYSA-N 0 0 397.471 5.546 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1F)[C@@H]2O ZINC000118919379 211473175 /nfs/dbraw/zinc/47/31/75/211473175.db2.gz GHADLRZNVTVRDC-XTFVAHALSA-N 0 0 396.546 5.504 10 0 GKAERN Fc1cccc(F)c1-c1c(Cl)nc(Cl)n1-c1ccc(Cl)c(F)c1 ZINC000098178141 211380330 /nfs/dbraw/zinc/38/03/30/211380330.db2.gz FOHDTKQFPLZJBP-UHFFFAOYSA-N 0 0 377.580 5.917 10 0 GKAERN C[C@@H](SCC(=O)N(C)[C@@H](C)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 ZINC000097161041 211360674 /nfs/dbraw/zinc/36/06/74/211360674.db2.gz HSRGWDDERBHIHD-UONOGXRCSA-N 0 0 387.936 5.230 10 0 GKAERN COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1C ZINC000006215179 206645592 /nfs/dbraw/zinc/64/55/92/206645592.db2.gz NZYKYSQAZYPZIT-FPYGCLRLSA-N 0 0 380.669 5.071 10 0 GKAERN O=C(c1cccc(F)c1C1CCCCC1)c1cccc(F)c1C1CCCCC1 ZINC000095933857 211283941 /nfs/dbraw/zinc/28/39/41/211283941.db2.gz YZSDJZQJQLTDIG-UHFFFAOYSA-N 0 0 382.494 7.291 10 0 GKAERN O=C(c1cccc(C2CC2)c1C(F)(F)F)c1cccc(C2CC2)c1C(F)(F)F ZINC000095934024 211283951 /nfs/dbraw/zinc/28/39/51/211283951.db2.gz KVBJRBYVYXSJET-UHFFFAOYSA-N 0 0 398.346 6.710 10 0 GKAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1CCCOc1nc2ccccc2s1 ZINC000095086270 211218460 /nfs/dbraw/zinc/21/84/60/211218460.db2.gz OESUGKQCGRCFAZ-OAHLLOKOSA-N 0 0 376.522 5.245 10 0 GKAERN CCc1cccc(NC(=O)c2cc(Br)c(Br)s2)c1 ZINC000095081295 211218475 /nfs/dbraw/zinc/21/84/75/211218475.db2.gz WSKKWTAMWNIARR-UHFFFAOYSA-N 0 0 389.112 5.088 10 0 GKAERN COc1ccc(Cl)cc1C(=O)Nc1cccc(OCCc2ccccc2)c1 ZINC000090547991 211187820 /nfs/dbraw/zinc/18/78/20/211187820.db2.gz LIULXJCEQCGKNX-UHFFFAOYSA-N 0 0 381.859 5.222 10 0 GKAERN COc1ccc([C@H]2NCc3ccccc3NC2=NC(C)(C)CC(C)(C)C)cc1 ZINC000075567246 211127587 /nfs/dbraw/zinc/12/75/87/211127587.db2.gz VSEXEHKEADYGSZ-OAQYLSRUSA-N 0 0 379.548 5.374 10 0 GKAERN O=C(CC1=CCCCC1)N1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000076941146 211126446 /nfs/dbraw/zinc/12/64/46/211126446.db2.gz INISWSZWHMVCLD-HXUWFJFHSA-N 0 0 392.499 5.014 10 0 GKAERN Cc1ccc(Nc2nc(Nc3cc(Cl)cc(Cl)c3)nc3ccccc32)cc1 ZINC000072260449 211084086 /nfs/dbraw/zinc/08/40/86/211084086.db2.gz ZPZXLYBTFYMXDP-UHFFFAOYSA-N 0 0 395.293 6.732 10 0 GKAERN COc1ccc(Nc2nc(Nc3cc(C)ccc3OC)nc3ccccc32)cc1 ZINC000072261042 211084096 /nfs/dbraw/zinc/08/40/96/211084096.db2.gz IMLSESXOGYWFRA-UHFFFAOYSA-N 0 0 386.455 5.443 10 0 GKAERN COc1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc3ccccc32)cc1 ZINC000072261014 211084124 /nfs/dbraw/zinc/08/41/24/211084124.db2.gz NKRPQWRIJKOPKA-UHFFFAOYSA-N 0 0 376.847 5.779 10 0 GKAERN Cc1cc2c(nc(-c3cccnc3)nc2Nc2ccc(Br)cc2)s1 ZINC000072260849 211083926 /nfs/dbraw/zinc/08/39/26/211083926.db2.gz JDAPTYSZRQCCFX-UHFFFAOYSA-N 0 0 397.301 5.568 10 0 GKAERN CCOc1ccc(Nc2nc3ccccc3c(NCc3ccc(C)cc3)n2)cc1 ZINC000072260610 211083373 /nfs/dbraw/zinc/08/33/73/211083373.db2.gz MCVYUGZSVNVREN-UHFFFAOYSA-N 0 0 384.483 5.693 10 0 GKAERN COc1ccc(Nc2nc(Nc3cccc([C@H](C)O)c3)nc3ccccc32)cc1 ZINC000072261025 211082731 /nfs/dbraw/zinc/08/27/31/211082731.db2.gz XSAYCDPUEJDATJ-HNNXBMFYSA-N 0 0 386.455 5.179 10 0 GKAERN FC(F)(F)c1cnc(Oc2cccc(I)c2)c(Cl)c1 ZINC000070135983 211041063 /nfs/dbraw/zinc/04/10/63/211041063.db2.gz DWSQTOZYXURMRH-UHFFFAOYSA-N 0 0 399.537 5.151 10 0 GKAERN Cc1cccc(C)c1OCCCCn1c2ccccc2nc1-c1ccc(F)cc1 ZINC000008787276 206764661 /nfs/dbraw/zinc/76/46/61/206764661.db2.gz CUPDNKIANVJKDL-UHFFFAOYSA-N 0 0 388.486 6.318 10 0 GKAERN CCCCCc1c(C(C)C)nc(C(C)C)c([C@H](C)O)c1-c1ccc(F)cc1O ZINC000013860564 207002189 /nfs/dbraw/zinc/00/21/89/207002189.db2.gz XCYKIBDRZZPFII-INIZCTEOSA-N 0 0 387.539 6.626 10 0 GKAERN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N[C@H](C)c1ccc(Cl)cc1 ZINC000014387993 207020606 /nfs/dbraw/zinc/02/06/06/207020606.db2.gz OSRNLVFOSWSBNT-CYBMUJFWSA-N 0 0 388.298 5.038 10 0 GKAERN CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccnc1 ZINC000015066237 207041779 /nfs/dbraw/zinc/04/17/79/207041779.db2.gz BOWFWTGARABDQE-RUZDIDTESA-N 0 0 383.495 5.109 10 0 GKAERN COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)cc1C ZINC000015065813 207042941 /nfs/dbraw/zinc/04/29/41/207042941.db2.gz BDORDMBSHXKZKL-HSZRJFAPSA-N 0 0 389.524 5.089 10 0 GKAERN Cc1ccc(CN(C(=S)Nc2ccccc2F)[C@@H](C)c2ccccc2)cc1 ZINC000017077454 207082873 /nfs/dbraw/zinc/08/28/73/207082873.db2.gz ZATSLBAFSDCOBY-SFHVURJKSA-N 0 0 378.516 6.094 10 0 GKAERN O=C(CSc1ccc(Br)cc1)c1cc(Cl)sc1Cl ZINC000034990386 210674116 /nfs/dbraw/zinc/67/41/16/210674116.db2.gz FAUAUAPZNRWYMD-UHFFFAOYSA-N 0 0 382.131 5.792 10 0 GKAERN Cc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(C)ccc23)c(C)c1 ZINC000033251552 210630365 /nfs/dbraw/zinc/63/03/65/210630365.db2.gz FHTQRDIILYELIY-UHFFFAOYSA-N 0 0 395.509 5.162 10 0 GKAERN COc1cccc(CNC(=O)Nc2ccc(-c3nc(-c4ccccc4)co3)cc2)c1 ZINC000033169341 210627816 /nfs/dbraw/zinc/62/78/16/210627816.db2.gz TVHQEUROPXJYMJ-UHFFFAOYSA-N 0 0 399.450 5.339 10 0 GKAERN CCOC(=O)c1sc2ncnc(Nc3cccc(Cl)c3Cl)c2c1C ZINC000019950266 207173155 /nfs/dbraw/zinc/17/31/55/207173155.db2.gz CMAHWTQXIUGMDO-UHFFFAOYSA-N 0 0 382.272 5.227 10 0 GKAERN Cc1ccc(CN(Cc2cccnc2)C(=S)Nc2cccc(Cl)c2)cc1 ZINC000020367071 207189770 /nfs/dbraw/zinc/18/97/70/207189770.db2.gz LGEVSOHKVJMQPT-UHFFFAOYSA-N 0 0 381.932 5.443 10 0 GKAERN CCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N ZINC000020344636 207188345 /nfs/dbraw/zinc/18/83/45/207188345.db2.gz CGPGJKJNMQLQLI-UHFFFAOYSA-N 0 0 376.300 5.121 10 0 GKAERN S=C(Nc1cccc(Cl)c1Cl)N(Cc1ccco1)Cc1ccccn1 ZINC000020534304 207200442 /nfs/dbraw/zinc/20/04/42/207200442.db2.gz ZHHMWFQATZJNDY-UHFFFAOYSA-N 0 0 392.311 5.381 10 0 GKAERN Cc1ccc(COc2ccc(Cl)cc2CNCc2ccccc2Cl)cc1 ZINC000020875100 207217915 /nfs/dbraw/zinc/21/79/15/207217915.db2.gz BJEJXWDZYBYBKH-UHFFFAOYSA-N 0 0 386.322 6.171 10 0 GKAERN COc1cc(N[C@H](C)c2ccc(Br)s2)c(OC)cc1Cl ZINC000038001660 207248809 /nfs/dbraw/zinc/24/88/09/207248809.db2.gz GYUZRDUVFLHRRT-MRVPVSSYSA-N 0 0 376.703 5.354 10 0 GKAERN COc1ccc(N[C@@H](C)c2ccc(Br)s2)cc1OC(F)F ZINC000038003027 207249931 /nfs/dbraw/zinc/24/99/31/207249931.db2.gz UVEQJYFXXDTDRM-QMMMGPOBSA-N 0 0 378.238 5.294 10 0 GKAERN C[C@@H](NC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccc(Cl)cc1 ZINC000021901419 207242594 /nfs/dbraw/zinc/24/25/94/207242594.db2.gz WILHAWINZFIHNB-CYBMUJFWSA-N 0 0 384.888 5.145 10 0 GKAERN Clc1ccc([C@@H](NCc2ccc(Br)s2)c2ccco2)s1 ZINC000038018261 207256952 /nfs/dbraw/zinc/25/69/52/207256952.db2.gz CQOJEYFAVXSFGI-AWEZNQCLSA-N 0 0 388.739 5.698 10 0 GKAERN Cc1cc(C(=O)Nc2cc(-c3onc4c3CCCC4)ccc2Cl)ccc1F ZINC000023318493 207273601 /nfs/dbraw/zinc/27/36/01/207273601.db2.gz YVUZZLLBMRXIJN-UHFFFAOYSA-N 0 0 384.838 5.574 10 0 GKAERN CCC(=O)Nc1cc(-c2ccc(OC)cc2)nn1-c1cc(Cl)ccc1Cl ZINC000023323552 207273992 /nfs/dbraw/zinc/27/39/92/207273992.db2.gz RHSTYZIYTCGHAL-UHFFFAOYSA-N 0 0 390.270 5.203 10 0 GKAERN CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(Cl)cc(OC)c(C)c1Cl ZINC000028262335 207339676 /nfs/dbraw/zinc/33/96/76/207339676.db2.gz DQJPDLNVSUAFON-AQFIFDHZSA-N 0 0 395.326 6.336 10 0 GKAERN CC(C)c1ccc([C@H](C)C(=O)N(Cc2ccccc2)OCc2ccccc2)cc1 ZINC000029489511 207361859 /nfs/dbraw/zinc/36/18/59/207361859.db2.gz MKPGRCRSAKQKJO-NRFANRHFSA-N 0 0 387.523 6.074 10 0 GKAERN CS(=O)(=O)c1ccc(-c2c(F)c(F)c(F)c(F)c2-c2ccc(F)cc2)cc1 ZINC000029544871 207365623 /nfs/dbraw/zinc/36/56/23/207365623.db2.gz YUHFQOJMNNCUAF-UHFFFAOYSA-N 0 0 398.352 5.120 10 0 GKAERN COc1ccccc1[C@H](C)N(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000036247042 207517213 /nfs/dbraw/zinc/51/72/13/207517213.db2.gz HUALBSCOCPBIEY-KRWDZBQOSA-N 0 0 399.487 5.099 10 0 GKAERN CC(C)CCCCCOC(=O)c1cccc(C(=O)OCCCCCC(C)C)c1 ZINC000038655944 207560007 /nfs/dbraw/zinc/56/00/07/207560007.db2.gz IMIOEHJVRZOQBJ-UHFFFAOYSA-N 0 0 390.564 6.433 10 0 GKAERN COc1ccc(NC(=O)Nc2c(-c3ccc(C)cc3)nc3ccccn32)cc1F ZINC000064611167 207805071 /nfs/dbraw/zinc/80/50/71/207805071.db2.gz GTUKGERZEKHWKR-UHFFFAOYSA-N 0 0 390.418 5.101 10 0 GKAERN Cc1c(C)n(-c2c(C)cc(Br)cc2C)c2nc(C)nc(Cl)c12 ZINC000091301522 208114963 /nfs/dbraw/zinc/11/49/63/208114963.db2.gz CYEUIKIJNFKLQP-UHFFFAOYSA-N 0 0 378.701 5.379 10 0 GKAERN Brc1ccc(-c2csc(-c3ccc(Br)cc3)n2)cc1 ZINC000095081702 208152022 /nfs/dbraw/zinc/15/20/22/208152022.db2.gz SFVVPPNXVJLTHC-UHFFFAOYSA-N 0 0 395.119 6.002 10 0 GKAERN O=C(c1cccc(C(F)(F)F)c1C1CC1)c1cccc(C(F)(F)F)c1C1CC1 ZINC000095934041 208238825 /nfs/dbraw/zinc/23/88/25/208238825.db2.gz XBGADHQIEYUNFD-UHFFFAOYSA-N 0 0 398.346 6.710 10 0 GKAERN COc1cccc([C@H](CC(=O)C[C@H](c2cccc(OC)c2)C2CC2)C2CC2)c1 ZINC000095933992 208239062 /nfs/dbraw/zinc/23/90/62/208239062.db2.gz MEHNNHZESSMLNI-PLQXJYEYSA-N 0 0 378.512 5.741 10 0 GKAERN C/C(=C\c1ccccc1)C1=NO[C@H](C[C@@H]2CC(/C(C)=C/c3ccccc3)=NO2)C1 ZINC000095935245 208240428 /nfs/dbraw/zinc/24/04/28/208240428.db2.gz JKWTWRSUPHXFOT-CRYMHXMYSA-N 0 0 386.495 5.873 10 0 GKAERN CC(C)CCCCCCCCCCCCCOC(=O)CCCCCCC(C)C ZINC000096347204 208309852 /nfs/dbraw/zinc/30/98/52/208309852.db2.gz DTWLCXJITDKLQW-UHFFFAOYSA-N 0 0 396.700 8.863 10 0 GKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H](OC(=O)c3ccccc3)CCC[C@]12C ZINC000026522173 210498366 /nfs/dbraw/zinc/49/83/66/210498366.db2.gz GVUBMHPQHYDFDE-IHSNNEEYSA-N 0 0 382.588 6.913 10 0 GKAERN CCC/C=C1/OC(=O)C2=C1CC[C@@H]1[C@@H]2[C@@]23CC[C@@H]1C=C2C(=O)O/C3=C\CCC ZINC000096900134 208325696 /nfs/dbraw/zinc/32/56/96/208325696.db2.gz UBBRXVRQZJSDAK-JRNGHHEMSA-N 0 0 380.484 5.127 10 0 GKAERN COc1ccc2c(c1)N(Cc1ccccc1)C(=O)CC(c1ccccc1Cl)=N2 ZINC000100898317 208383695 /nfs/dbraw/zinc/38/36/95/208383695.db2.gz CYHVGZHYVISSLT-UHFFFAOYSA-N 0 0 390.870 5.406 10 0 GKAERN COc1ccc(/C=C2/C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]3(C)[C@@H]2O)cc1 ZINC000020568642 210348066 /nfs/dbraw/zinc/34/80/66/210348066.db2.gz QSYKESLNHZLITA-OCDALVBJSA-N 0 0 390.523 5.311 10 0 GKAERN Cc1cccc(NC(=S)N(Cc2ccccc2F)C[C@@H]2CCCO2)c1Cl ZINC000020418064 210333465 /nfs/dbraw/zinc/33/34/65/210333465.db2.gz OBPIGOVJHKFOAX-INIZCTEOSA-N 0 0 392.927 5.166 10 0 GKAERN O=C(N[C@@H](c1cccs1)c1ccccc1)c1ccc(Br)s1 ZINC000018211266 208803075 /nfs/dbraw/zinc/80/30/75/208803075.db2.gz SACAKROFSTXBAG-OAHLLOKOSA-N 0 0 378.316 5.092 10 0 GKAERN CCO[P@@](=O)(NC(C)C)SCc1sc2ccc(Cl)cc2c1C ZINC000004287805 220701374 /nfs/dbraw/zinc/70/13/74/220701374.db2.gz GJFKZIYHZBKZEB-FQEVSTJZSA-N 0 0 377.899 6.239 10 0 GKAERN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-c2ccccc2F)o1 ZINC000006474222 220936164 /nfs/dbraw/zinc/93/61/64/220936164.db2.gz LGLVQAUVOHDDTC-UHFFFAOYSA-N 0 0 383.728 6.010 10 0 GKAERN CC(C)CCC[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 ZINC000253609236 209042887 /nfs/dbraw/zinc/04/28/87/209042887.db2.gz IZVFFXVYBHFIHY-PFZINPIXSA-N 0 0 386.664 7.389 10 0 GKAERN COc1ccccc1CNc1nc(-c2cc(C)n(C[C@@H]3CCCO3)c2C)cs1 ZINC000008156814 221028951 /nfs/dbraw/zinc/02/89/51/221028951.db2.gz PFCLHNYZYRYWMP-SFHVURJKSA-N 0 0 397.544 5.028 10 0 GKAERN COc1ccccc1-c1cc(-c2ccc(Cl)cc2Cl)c2c(N)ncnc2n1 ZINC000009694543 221090414 /nfs/dbraw/zinc/09/04/14/221090414.db2.gz DAFXUHROEBIAMA-UHFFFAOYSA-N 0 0 397.265 5.256 10 0 GKAERN Cc1ccsc1-c1nc(CN2CCC[C@@H]2c2nc3ccccc3s2)c(C)o1 ZINC000011878608 221134615 /nfs/dbraw/zinc/13/46/15/221134615.db2.gz BHOMQCGBICWTGI-QGZVFWFLSA-N 0 0 395.553 5.967 10 0 GKAERN COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1ccco1)C2 ZINC000012042182 221144865 /nfs/dbraw/zinc/14/48/65/221144865.db2.gz DYTZJVUQDYTNMT-UHFFFAOYSA-N 0 0 381.497 5.072 10 0 GKAERN CCOc1ccc(Nc2ncnc3scc(-c4ccc(CC)cc4)c32)cc1 ZINC000012084616 221148277 /nfs/dbraw/zinc/14/82/77/221148277.db2.gz SGUVAJPPJWJZKL-UHFFFAOYSA-N 0 0 375.497 6.063 10 0 GKAERN Fc1ccc(-c2csc3ncnc(Nc4cc(Cl)cc(Cl)c4)c23)cc1 ZINC000012126682 221155426 /nfs/dbraw/zinc/15/54/26/221155426.db2.gz MIGKOYIYTZPUFG-UHFFFAOYSA-N 0 0 390.270 6.548 10 0 GKAERN Cc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccc(F)c(Cl)c3)c12 ZINC000012131807 221158057 /nfs/dbraw/zinc/15/80/57/221158057.db2.gz YYTAATDLXHFPDV-UHFFFAOYSA-N 0 0 393.871 5.349 10 0 GKAERN COc1ccc([C@H]2CCN(C[C@H]3CC=CCC3)c3c(C)cccc3S2)cc1 ZINC000012217253 221168013 /nfs/dbraw/zinc/16/80/13/221168013.db2.gz CGDADRJELPGCOR-SIKLNZKXSA-N 0 0 379.569 6.403 10 0 GKAERN CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 ZINC000014040160 221297784 /nfs/dbraw/zinc/29/77/84/221297784.db2.gz OZPCQBWLOLYHPO-LJQANCHMSA-N 0 0 389.495 5.795 10 0 GKAERN Cc1cccc(-n2cc(CN(C)Cc3ccccn3)c(-c3cccc(F)c3)n2)c1 ZINC000015069431 221329591 /nfs/dbraw/zinc/32/95/91/221329591.db2.gz HTMAOSMAQURJPS-UHFFFAOYSA-N 0 0 386.474 5.014 10 0 GKAERN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H](C)c1ccccc1Cl ZINC000016017762 221354746 /nfs/dbraw/zinc/35/47/46/221354746.db2.gz FDBHGWGKBGGOCJ-SNVBAGLBSA-N 0 0 393.245 5.587 10 0 GKAERN Clc1nnc(-c2cc(Br)ccc2Br)c2ccccc12 ZINC000020381198 221483405 /nfs/dbraw/zinc/48/34/05/221483405.db2.gz SSTFNOGEZGIMEW-UHFFFAOYSA-N 0 0 398.485 5.475 10 0 GKAERN CCCCCCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C ZINC000257530469 209080033 /nfs/dbraw/zinc/08/00/33/209080033.db2.gz RFWTZQAOOLFXAY-BBPVLXATSA-N 0 0 384.560 6.131 10 0 GKAERN Cc1ccc(Oc2ncnc(Oc3ccc(Br)cc3)c2N)cc1C ZINC000040802001 221931113 /nfs/dbraw/zinc/93/11/13/221931113.db2.gz DHSQWGVXIPYLNX-UHFFFAOYSA-N 0 0 386.249 5.023 10 0 GKAERN Cc1ccc(Nc2ncnc(Nc3ccc(Cl)c(C(F)(F)F)c3)c2N)cc1 ZINC000040782074 221931524 /nfs/dbraw/zinc/93/15/24/221931524.db2.gz BVNGDMFYCTTXTD-UHFFFAOYSA-N 0 0 393.800 5.527 10 0 GKAERN Cc1cc(Oc2ncnc(Oc3ccc(Cl)c(C)c3)c2N)ccc1Cl ZINC000040798078 221932382 /nfs/dbraw/zinc/93/23/82/221932382.db2.gz WIRDQWDVXDMGHY-UHFFFAOYSA-N 0 0 376.243 5.567 10 0 GKAERN COc1cc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc(Cl)c1OC ZINC000048544639 221992444 /nfs/dbraw/zinc/99/24/44/221992444.db2.gz OAKXTPQQYMOVNY-BQYQJAHWSA-N 0 0 385.769 5.028 10 0 GKAERN C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5n[nH]cc5C[C@@]43C)[C@@H]1CC[C@@H]2O[C@H]1CCCCO1 ZINC000065748551 222135646 /nfs/dbraw/zinc/13/56/46/222135646.db2.gz AGJAMJZFPDQSEW-QUKUKXBKSA-N 0 0 398.591 5.279 10 0 in-vitro GKAERN CC1(C)[C@H](C(=O)OCc2ccccc2Oc2ccccc2)[C@H]1C=C(Cl)Cl ZINC000071973500 222201887 /nfs/dbraw/zinc/20/18/87/222201887.db2.gz BYVUDISEWHBKST-APWZRJJASA-N 0 0 391.294 6.113 10 0 GKAERN Brc1ccc([C@]2(CC3CCCC3)c3ccccc3-c3nccn32)cn1 ZINC000072109199 222205793 /nfs/dbraw/zinc/20/57/93/222205793.db2.gz CCURDBOJGLDCJF-OAQYLSRUSA-N 0 0 394.316 5.393 10 0 GKAERN COC(=O)c1ccc(Nc2nc3ccccc3c(NCc3ccc(C)cc3)n2)cc1 ZINC000072260622 222217987 /nfs/dbraw/zinc/21/79/87/222217987.db2.gz KIVFIOMZTYJKCF-UHFFFAOYSA-N 0 0 398.466 5.081 10 0 GKAERN COc1ccc(Nc2nc(Nc3ccc(NC(C)=O)cc3)nc3ccccc32)cc1 ZINC000072261029 222218745 /nfs/dbraw/zinc/21/87/45/222218745.db2.gz FVTQJOYEBURVBR-UHFFFAOYSA-N 0 0 399.454 5.084 10 0 GKAERN COc1ccc(CNc2nc(Nc3cccc(Cl)c3)nc3ccccc32)cc1 ZINC000072260694 222218955 /nfs/dbraw/zinc/21/89/55/222218955.db2.gz LDCDWCJDLAXBKQ-UHFFFAOYSA-N 0 0 390.874 5.648 10 0 GKAERN Cc1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc3ccccc32)cc1 ZINC000072260454 222219111 /nfs/dbraw/zinc/21/91/11/222219111.db2.gz JHLODVVGOFSRJP-UHFFFAOYSA-N 0 0 378.838 6.218 10 0 GKAERN COc1ccc(CNc2nc(Nc3cccc(C)c3C)nc3ccccc32)cc1 ZINC000072260720 222219229 /nfs/dbraw/zinc/21/92/29/222219229.db2.gz ITIUIYIOWFVLAG-UHFFFAOYSA-N 0 0 384.483 5.611 10 0 GKAERN CC(C)(C)OC(=O)n1ccc2cc(-c3ccc(OCc4ccccc4)cc3)ccc21 ZINC000089208874 222326526 /nfs/dbraw/zinc/32/65/26/222326526.db2.gz AYYPZZHGDNDEHT-UHFFFAOYSA-N 0 0 399.490 6.671 10 0 GKAERN Cc1nc(NC(=O)COc2cccc(C)c2)sc1Cc1cccc(Cl)c1 ZINC000036639463 534462072 /nfs/dbraw/zinc/46/20/72/534462072.db2.gz JXJBFEUIHVXEBM-UHFFFAOYSA-N 0 0 386.904 5.022 10 0 GKAERN Cc1nc(NC(=O)COc2ccccc2C)sc1Cc1ccccc1Cl ZINC000036639446 534462204 /nfs/dbraw/zinc/46/22/04/534462204.db2.gz PPRDGKIRCUGWPD-UHFFFAOYSA-N 0 0 386.904 5.022 10 0 GKAERN Cc1ccc(-c2cc(=O)[nH]c(Nc3cc(C(F)(F)F)ccc3Cl)n2)cc1 ZINC000057342065 525715637 /nfs/dbraw/zinc/71/56/37/525715637.db2.gz JPNYSQAFNOJZOD-UHFFFAOYSA-N 0 0 379.769 5.161 10 0 GKAERN Cc1ccc(-c2cc(=O)[nH]c(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1 ZINC000057342085 525716734 /nfs/dbraw/zinc/71/67/34/525716734.db2.gz IECRFHWRMUSYBK-UHFFFAOYSA-N 0 0 379.769 5.161 10 0 GKAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1c1nc(-c2ccc(Cl)cc2)cs1 ZINC000091692740 526395783 /nfs/dbraw/zinc/39/57/83/526395783.db2.gz CHKDWBPXNXGYDV-MRXNPFEDSA-N 0 0 378.925 5.926 10 0 GKAERN CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCc2ccccc2)cc1 ZINC000504256737 527650930 /nfs/dbraw/zinc/65/09/30/527650930.db2.gz YUGHQGUYOLLPKD-UHFFFAOYSA-N 0 0 384.560 6.013 10 0 GKAERN CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000255004334 528707372 /nfs/dbraw/zinc/70/73/72/528707372.db2.gz YZXZAUAIVAZWFN-WLNPFYQQSA-N 0 0 394.596 5.775 10 0 GKAERN CCC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3C[C@@H](OC(=O)CC)C[C@@]3(C)CC[C@H]21 ZINC000004430167 560198369 /nfs/dbraw/zinc/19/83/69/560198369.db2.gz SPPGAQTVRFMVLJ-ISPHGWFKSA-N 0 0 384.516 5.180 10 0 in-vitro GKAERN CCCOc1c(CNCc2ccccc2Cl)cc(Br)cc1OC ZINC000020934126 570285340 /nfs/dbraw/zinc/28/53/40/570285340.db2.gz NHERGNMLBJXYCX-UHFFFAOYSA-N 0 0 398.728 5.190 10 0 GKAERN CN(C)c1ccc(Oc2ccc3c(c2)CC[C@@H]2[C@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)cc1 ZINC000102925988 570293245 /nfs/dbraw/zinc/29/32/45/570293245.db2.gz ULYOBMCBSNBRSQ-SRNFOCHHSA-N 0 0 389.539 5.970 10 0 GKAERN COc1ccc2c(CCNc3nc(-c4c[nH]c5ccccc54)cs3)c[nH]c2c1 ZINC000006182371 570314472 /nfs/dbraw/zinc/31/44/72/570314472.db2.gz JLHIGPOJFGKSOM-UHFFFAOYSA-N 0 0 388.496 5.436 10 0 GKAERN CC(C)(C)Sc1cc(SC(C)(C)C)c(S(=O)(=O)C(C)(C)C)s1 ZINC000003127876 570329724 /nfs/dbraw/zinc/32/97/24/570329724.db2.gz VYSYASLKPINHFX-UHFFFAOYSA-N 0 0 380.666 6.102 10 0 GKAERN Clc1ccccc1-c1csc2nc(Cc3cccs3)nc(Cl)c12 ZINC000003887739 570353429 /nfs/dbraw/zinc/35/34/29/570353429.db2.gz ROJJNQGIWAYPIC-UHFFFAOYSA-N 0 0 377.321 6.317 10 0 GKAERN Cc1cc(C)n2c(nc(-c3c(O)ccc4ccccc43)c2Nc2ccccc2)n1 ZINC000004903863 570361071 /nfs/dbraw/zinc/36/10/71/570361071.db2.gz MRWGVQGFKAGVHI-UHFFFAOYSA-N 0 0 380.451 5.616 10 0 GKAERN CC(C)[C@H]1CC[C@H](C)C[C@H]1N(Cc1ccccc1)C(=O)c1cccc2ccccc21 ZINC000004300868 570366460 /nfs/dbraw/zinc/36/64/60/570366460.db2.gz HDMWSXJZXAEOQY-YEEURNOCSA-N 0 0 399.578 6.943 10 0 GKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([18OH])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914063 570366759 /nfs/dbraw/zinc/36/67/59/570366759.db2.gz HVYWMOMLDIMFJA-XLQSOFFQSA-N 0 0 388.664 7.389 10 0 in-vitro GKAERN CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NC(C)(C)C)CCC[C@@]21C ZINC000004322125 570367745 /nfs/dbraw/zinc/36/77/45/570367745.db2.gz SFVUBZKBBOIZLG-TUSQITKMSA-N 0 0 384.608 5.918 10 0 GKAERN Cc1cc(C(=O)Sc2cccc(Cl)c2Cl)nn1Cc1ccc(C)cc1 ZINC000004394922 570373723 /nfs/dbraw/zinc/37/37/23/570373723.db2.gz OQABFBCFLNXSGE-UHFFFAOYSA-N 0 0 391.323 5.788 10 0 GKAERN CC1CCN(C(=O)c2cc(-c3cccs3)nn2-c2cccc(Cl)c2)CC1 ZINC000035727462 570425755 /nfs/dbraw/zinc/42/57/55/570425755.db2.gz HYSYBYZYUAOWRH-UHFFFAOYSA-N 0 0 385.920 5.126 10 0 GKAERN CC(C)CCC[C@H](C)NC(=O)c1ccccc1C(=O)N[C@@H](C)CCCC(C)C ZINC000005380443 570436636 /nfs/dbraw/zinc/43/66/36/570436636.db2.gz OLLQWMBHXSIJMF-PMACEKPBSA-N 0 0 388.596 5.576 10 0 GKAERN COc1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CC(C)C)cc1F ZINC000005481800 570441590 /nfs/dbraw/zinc/44/15/90/570441590.db2.gz OLPKSGHLEDSJNM-ATJXCDBQSA-N 0 0 390.911 5.906 10 0 GKAERN COc1ccc(N(C(=O)Nc2ccccc2N)[C@H](C)C2C(C)(C)C2(C)C)cc1 ZINC000005658567 570450238 /nfs/dbraw/zinc/45/02/38/570450238.db2.gz GHVOMQGFLFAGFS-OAHLLOKOSA-N 0 0 381.520 5.387 10 0 GKAERN Cc1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1 ZINC000005792800 570456976 /nfs/dbraw/zinc/45/69/76/570456976.db2.gz VWIRTIOPQOUDHB-UHFFFAOYSA-N 0 0 376.584 6.636 10 0 GKAERN O=C(Nc1ccc(Br)cc1)c1c(Cl)sc2cc(F)ccc21 ZINC000005863546 570459841 /nfs/dbraw/zinc/45/98/41/570459841.db2.gz XEJFNNQJGJKQBO-UHFFFAOYSA-N 0 0 384.657 5.709 10 0 GKAERN CC(C)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000005977273 570463385 /nfs/dbraw/zinc/46/33/85/570463385.db2.gz NUSJJVUVTNFLBS-GMAHTHKFSA-N 0 0 376.887 6.019 10 0 GKAERN Fc1ccc(CN(C(=S)Nc2ccccc2C(F)(F)F)C2CCCC2)cc1 ZINC000006756771 570491954 /nfs/dbraw/zinc/49/19/54/570491954.db2.gz BUYXRNBGYYYDDI-UHFFFAOYSA-N 0 0 396.453 5.986 10 0 GKAERN CC[C@]1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F ZINC000036479188 570565294 /nfs/dbraw/zinc/56/52/94/570565294.db2.gz HPZZTKGICNGATO-KRWDZBQOSA-N 0 0 386.776 5.543 10 0 GKAERN COc1ccc(NC(=O)c2cncc(-c3ccc(Oc4ccccc4)cc3)c2)cc1 ZINC000036349065 570630855 /nfs/dbraw/zinc/63/08/55/570630855.db2.gz DKPMUOYGWHDGSB-UHFFFAOYSA-N 0 0 396.446 5.802 10 0 GKAERN Cc1ccc(CN(Cc2ccc([C@H]3CCCCO3)o2)Cc2ccncc2)s1 ZINC000055327161 570691275 /nfs/dbraw/zinc/69/12/75/570691275.db2.gz WFCZSDMZYOIIGL-OAQYLSRUSA-N 0 0 382.529 5.489 10 0 GKAERN COc1ccccc1CNCc1cc(Cl)ccc1OCc1ccccc1F ZINC000013720486 570779954 /nfs/dbraw/zinc/77/99/54/570779954.db2.gz LLUPMXFZXMQQQK-UHFFFAOYSA-N 0 0 385.866 5.357 10 0 GKAERN O=C(Nc1ccc(C2(C(=O)NCC3CCCCC3)CCC2)cc1)c1cccs1 ZINC000033128542 570818001 /nfs/dbraw/zinc/81/80/01/570818001.db2.gz JYXPAVHATJFNLC-UHFFFAOYSA-N 0 0 396.556 5.119 10 0 GKAERN Cc1ccccc1-c1ccc2nc(-c3ccccc3)c(CCC(=O)NC3CC3)n2c1 ZINC000107404797 570973415 /nfs/dbraw/zinc/97/34/15/570973415.db2.gz YYUKSSGDFVFHCP-UHFFFAOYSA-N 0 0 395.506 5.188 10 0 GKAERN Cc1ccc(CN(C(=O)C2CC2)c2cccc(CC(=O)Nc3ccccc3)c2)cc1 ZINC000037600999 571036432 /nfs/dbraw/zinc/03/64/32/571036432.db2.gz XDILOOAZTCBPBO-UHFFFAOYSA-N 0 0 398.506 5.119 10 0 GKAERN Cc1ccn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12 ZINC000028900976 581092243 /nfs/dbraw/zinc/09/22/43/581092243.db2.gz UXFJZTSGDOCCSL-UHFFFAOYSA-N 0 0 382.826 5.153 10 0 GKAERN O=CNC[C@@H](OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl ZINC000504385926 231315839 /nfs/dbraw/zinc/31/58/39/231315839.db2.gz FNCVZCLFBSGWSC-MRXNPFEDSA-N 0 0 393.097 5.304 10 0 GKAERN O=C(OCc1ccccc1)c1cccc(Br)c1OCc1ccccc1 ZINC000504430449 231318553 /nfs/dbraw/zinc/31/85/53/231318553.db2.gz CNSAUGAXQGXOED-UHFFFAOYSA-N 0 0 397.268 5.385 10 0 GKAERN O=C(Nc1cccc(Cl)c1)c1cc(Br)c(Br)s1 ZINC000014427435 210117441 /nfs/dbraw/zinc/11/74/41/210117441.db2.gz JFHKPLCVNQEVOY-UHFFFAOYSA-N 0 0 395.503 5.179 10 0 GKAERN