smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc43)S[C@@H]21 ZINC000008254738 291350121 /nfs/dbraw/zinc/35/01/21/291350121.db2.gz MVPYMTXFTKPAPB-WFMNFSIZSA-N 0 0 448.548 2.545 10 0 IFAERN Cc1cc(C)cc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)NCc2cccs2)C[C@@H](O)[C@@H]3O)c1 ZINC000008636449 291348485 /nfs/dbraw/zinc/34/84/85/291348485.db2.gz ZQLAJBSWZWNKOG-XCDZQEORSA-N 0 0 431.583 2.675 10 0 IFAERN Cn1cccc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]2C1 ZINC000003840347 291348991 /nfs/dbraw/zinc/34/89/91/291348991.db2.gz KITHJRVBAOYSSI-LRDDRELGSA-N 0 0 436.390 2.653 10 0 IFAERN Cc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)N1CCCc3ccccc31)OCC(=O)N2 ZINC000009151765 132306808 /nfs/dbraw/zinc/30/68/08/132306808.db2.gz BMFCWDPDKAETNV-OAHLLOKOSA-N 0 0 428.510 2.858 10 0 IFAERN CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1 ZINC000012470126 520391976 /nfs/dbraw/zinc/39/19/76/520391976.db2.gz HLZQKVDRELTXMM-INIZCTEOSA-N 0 0 439.516 2.649 10 0 IFAERN CCN(CC)C(=O)c1cn(C[C@H]2CCCN(C(=O)CCc3ccccc3OC)C2)nn1 ZINC000012282585 520565064 /nfs/dbraw/zinc/56/50/64/520565064.db2.gz CAQPTXOFFUQRDO-SFHVURJKSA-N 0 0 427.549 2.640 10 0 IFAERN CCCCNC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1 ZINC000035815349 520631137 /nfs/dbraw/zinc/63/11/37/520631137.db2.gz WMSVIZZUJRFAIL-UHFFFAOYSA-N 0 0 432.521 2.984 10 0 IFAERN CCOC(=O)C[C@@H]1COCCN1C1CCN(c2nc(C)c3cc(OCC)ccc3n2)CC1 ZINC000020452231 520854215 /nfs/dbraw/zinc/85/42/15/520854215.db2.gz KMFNYPKJAQSOTG-LJQANCHMSA-N 0 0 442.560 2.960 10 0 IFAERN CCN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C ZINC000020487139 521356101 /nfs/dbraw/zinc/35/61/01/521356101.db2.gz SYBKGHNUSGXJMA-UHFFFAOYSA-N 0 0 443.569 2.610 10 0 IFAERN CCN1C(=O)c2cccc3c2c1c(Br)cc3S(=O)(=O)N1CCOCC1 ZINC000035686196 521538349 /nfs/dbraw/zinc/53/83/49/521538349.db2.gz OTBNHZXSCSQAGL-UHFFFAOYSA-N 0 0 425.304 2.603 10 0 IFAERN COc1ccc(Cc2nn3c(nnc3SCC(=O)Nc3cccc(C)c3)[nH]c2=O)cc1 ZINC000022721090 524165483 /nfs/dbraw/zinc/16/54/83/524165483.db2.gz VZKFOMQQHFECIP-UHFFFAOYSA-N 0 0 436.497 2.864 10 0 IFAERN C[C@@H](C(=O)NCc1ccc(Cl)cc1)n1c2ccccc2nc(N2CCOCC2)c1=O ZINC000024755530 524207633 /nfs/dbraw/zinc/20/76/33/524207633.db2.gz CQZBJFGFVLZNJX-HNNXBMFYSA-N 0 0 426.904 2.764 10 0 IFAERN C[C@@H]1CN2C(=O)Cc3c2c(ccc3S(=O)(=O)N2CCN(C3CCCCC3)CC2)S1 ZINC000020530275 525077868 /nfs/dbraw/zinc/07/78/68/525077868.db2.gz MGCRVMWTQFZFHB-OAHLLOKOSA-N 0 0 435.615 2.709 10 0 IFAERN Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](C(=O)NCC(C)C)C(C)C)C3)c(C)c1 ZINC000035969217 526042975 /nfs/dbraw/zinc/04/29/75/526042975.db2.gz JBZGUYZNWGWXKK-NHCUHLMSSA-N 0 0 426.561 2.893 10 0 IFAERN Cc1csc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(-c3noc(C4CC4)n3)ccc2C)n1 ZINC000021702416 526390599 /nfs/dbraw/zinc/39/05/99/526390599.db2.gz CYCCJYOQAOTFRK-GFCCVEGCSA-N 0 0 447.542 2.993 10 0 IFAERN O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)[C@@H]1CC(=O)OC13CCCCC3)CC2 ZINC000012210047 526434091 /nfs/dbraw/zinc/43/40/91/526434091.db2.gz GGWUQCHUFGSGBI-VQTJNVASSA-N 0 0 439.556 2.635 10 0 IFAERN O=C([C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C1)N1CCCCCC1 ZINC000020943207 526539475 /nfs/dbraw/zinc/53/94/75/526539475.db2.gz KRGFKGXFWVHJHY-SFHVURJKSA-N 0 0 433.574 2.765 10 0 IFAERN O=C(c1cc(Cc2ccc3c(c2)OCO3)no1)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1 ZINC000012191008 526604598 /nfs/dbraw/zinc/60/45/98/526604598.db2.gz RORVGZDFHZNCTC-SFHVURJKSA-N 0 0 433.464 2.915 10 0 IFAERN O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1 ZINC000012448724 527100010 /nfs/dbraw/zinc/10/00/10/527100010.db2.gz VHOAMLFVCBBBIP-XMMPIXPASA-N 0 0 444.535 2.923 10 0 IFAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2Cc1ccc(F)cc1)c1ccccc1 ZINC000035480064 527422051 /nfs/dbraw/zinc/42/20/51/527422051.db2.gz KKWOOPBVYRYIHH-UHFFFAOYSA-N 0 0 428.423 2.881 10 0 IFAERN O=C(NC1CCCCCC1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000020581876 527519578 /nfs/dbraw/zinc/51/95/78/527519578.db2.gz MEYRKNXBVSRQFS-HXUWFJFHSA-N 0 0 433.574 2.954 10 0 IFAERN O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1CC[NH+]1CCOCC1 ZINC000012481209 527629841 /nfs/dbraw/zinc/62/98/41/527629841.db2.gz VYMRAZQEOMWNTK-IRXDYDNUSA-N 0 0 428.451 2.981 10 0 IFAERN Cc1c(C(=O)Nc2cccc(F)c2)nnn1-c1cccc2c1CCN(c1nccc(N)n1)C2 ZINC000071890371 555744098 /nfs/dbraw/zinc/74/40/98/555744098.db2.gz BHGLIRLNJGORDC-UHFFFAOYSA-N 0 0 444.474 2.902 10 0 IFAERN O=C(Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCC3)ccc21)Nc1ccccc1F ZINC000009830639 556311613 /nfs/dbraw/zinc/31/16/13/556311613.db2.gz DVPRHVJEAXRHAE-UHFFFAOYSA-N 0 0 433.461 2.593 10 0 IFAERN CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)c1cnsn1)CC2 ZINC000012004169 556386314 /nfs/dbraw/zinc/38/63/14/556386314.db2.gz IHFOVOWANHFLEN-UXHICEINSA-N 0 0 449.536 2.607 10 0 IFAERN O=C(NCc1ccc(F)cc1Cl)[C@@H]1CCCN(c2ccc(N3CCOCC3)nn2)C1 ZINC000033261672 556899595 /nfs/dbraw/zinc/89/95/95/556899595.db2.gz LCXYDWBFZFSQBS-MRXNPFEDSA-N 0 0 433.915 2.639 10 0 IFAERN CCOP(=O)(OCC)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(=O)OC)C(F)(F)F ZINC000020175421 556995113 /nfs/dbraw/zinc/99/51/13/556995113.db2.gz ICIQVWRHYVPZSW-AWEZNQCLSA-N 0 0 447.368 2.971 10 0 IFAERN C[N@@H+](CCC(=O)[O-])CCN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725241101 557133345 /nfs/dbraw/zinc/13/33/45/557133345.db2.gz XIGRXHVMHGLTBE-UHFFFAOYSA-N 0 0 437.540 2.960 10 0 IFAERN CCOC(=O)[C@@H]1[C@H](c2cccc(Br)c2)[C@H](C(=O)OCC)C(=O)C[C@]1(C)O ZINC000216658530 557150938 /nfs/dbraw/zinc/15/09/38/557150938.db2.gz ILKMPLIRXQSBNA-JEWRLFTDSA-N 0 0 427.291 2.615 10 0 IFAERN O=C(NCc1c(F)cc(F)cc1F)[C@@H]1[C@H]2C(=O)N(Cc3cccs3)C[C@@]23C=C[C@@H]1O3 ZINC000097964571 557231051 /nfs/dbraw/zinc/23/10/51/557231051.db2.gz GYHSVLXCCCJYPR-NTLWEQJWSA-N 0 0 434.439 2.764 10 0 IFAERN O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN3CCCC3)ccc1-2 ZINC000031516258 563083382 /nfs/dbraw/zinc/08/33/82/563083382.db2.gz ATLYGFRYSRSZPB-UHFFFAOYSA-N 0 0 432.524 2.967 10 0 IFAERN COC(=O)Cc1cc(I)c(OC)c(I)c1 ZINC000040576442 563105285 /nfs/dbraw/zinc/10/52/85/563105285.db2.gz ZOIJAQZCJHKEBR-UHFFFAOYSA-N 0 0 431.995 2.620 10 0 IFAERN COc1cccc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)c1 ZINC000055153412 563142411 /nfs/dbraw/zinc/14/24/11/563142411.db2.gz IOKVINITCWWVEZ-HXUWFJFHSA-N 0 0 433.911 2.537 10 0 IFAERN C[C@@H]1CCN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2=O)C[C@@H]1N(C)c1ncnc2[nH]ccc21 ZINC000066258656 563160340 /nfs/dbraw/zinc/16/03/40/563160340.db2.gz CKODHKNZMAPUTK-UIFIKXQLSA-N 0 0 446.555 2.680 10 0 IFAERN CCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N(C)C)CN3c2ccccc2)cc1 ZINC000016612715 568925771 /nfs/dbraw/zinc/92/57/71/568925771.db2.gz KGLYHAGMGCJGIZ-UHFFFAOYSA-N 0 0 448.567 2.618 10 0 IFAERN CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)N[C@H](C)CC)n(C)c(=O)n3C)CC1 ZINC000064591048 568935336 /nfs/dbraw/zinc/93/53/36/568935336.db2.gz KBTKZHXDOJPOJX-CQSZACIVSA-N 0 0 431.537 2.577 10 0 IFAERN CCC[NH2+]C[C@H](COc1ccc(O)cc1C(=O)CCc1ccccc1)OS(=O)(=O)[O-] ZINC000077300900 569293392 /nfs/dbraw/zinc/29/33/92/569293392.db2.gz UUVDTMZGLJHIMA-GOSISDBHSA-N 0 0 437.514 2.774 10 0 in-vitro IFAERN O=NN(C[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1 ZINC000077311869 569293516 /nfs/dbraw/zinc/29/35/16/569293516.db2.gz TXDRIMZKXCWKRC-VVIORFSUSA-N 0 0 434.439 2.757 10 0 in-vitro IFAERN CCS(=O)(=O)N(C(=O)C(C)C)c1ccc2c(c1)c(C(C)=O)c(C)n2S(=O)(=O)CC ZINC000008870456 569480650 /nfs/dbraw/zinc/48/06/50/569480650.db2.gz FWSLIHCMDMHDFP-UHFFFAOYSA-N 0 0 442.559 2.689 10 0 IFAERN CC1CCC(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)CC1 ZINC000009211508 569511743 /nfs/dbraw/zinc/51/17/43/569511743.db2.gz NOWAOCCLIZJCOS-UHFFFAOYSA-N 0 0 427.526 2.777 10 0 IFAERN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cn2N)cc1S(=O)(=O)N(C)C ZINC000009509766 569542661 /nfs/dbraw/zinc/54/26/61/569542661.db2.gz GCKYDBRJSNNTPG-UHFFFAOYSA-N 0 0 445.570 2.553 10 0 IFAERN COc1ccc(S(=O)(=O)c2cc3c(cc2NC(=O)C(C)(C)C)n(C)c(=O)n3C)cc1 ZINC000046146229 569586959 /nfs/dbraw/zinc/58/69/59/569586959.db2.gz IAWKHVLNCIJDCP-UHFFFAOYSA-N 0 0 431.514 2.703 10 0 IFAERN COc1cc2c(cc1OC)[C@@]1(O)C(=O)c3c(O)cc4c(c3O[C@H]1CO2)C=CC(C)(C)O4 ZINC000014721542 291346105 /nfs/dbraw/zinc/34/61/05/291346105.db2.gz OFLCPNIRDVOOEZ-MBSDFSHPSA-N 0 0 426.421 2.818 10 0 biogenic,in-vitro IFAERN C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H](C)[NH2+]1 ZINC000032051952 132226438 /nfs/dbraw/zinc/22/64/38/132226438.db2.gz BCZKYBWWGIIFRH-PHIMTYICSA-N 0 0 432.402 2.688 10 0 IFAERN COc1cccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)c1 ZINC000002960247 132259570 /nfs/dbraw/zinc/25/95/70/132259570.db2.gz YGOWFMTXKHDXTH-UHFFFAOYSA-N 0 0 442.541 2.727 10 0 IFAERN O=C(N1CCN(c2ccccn2)CC1)[C@]1(O)c2ccccc2NC(=O)N1c1ccccc1 ZINC000003037522 132260789 /nfs/dbraw/zinc/26/07/89/132260789.db2.gz RJTBJHVNRWAVCM-XMMPIXPASA-N 0 0 429.480 2.628 10 0 IFAERN CC(=O)c1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)NC3=O)CC2)cc1 ZINC000012201065 518306915 /nfs/dbraw/zinc/30/69/15/518306915.db2.gz RLUSOUKSTFGHRO-VWLOTQADSA-N 0 0 433.508 2.952 10 0 IFAERN CC(C)CCn1c2nn(CC(=O)Nc3ccc(F)cc3F)c(=O)n2c2ccccc2c1=O ZINC000035479952 519700585 /nfs/dbraw/zinc/70/05/85/519700585.db2.gz VJPNLOUHEUVGPZ-UHFFFAOYSA-N 0 0 441.438 2.774 10 0 IFAERN CCOCCCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 ZINC000035683020 519896264 /nfs/dbraw/zinc/89/62/64/519896264.db2.gz RBPYPXKHTRJZGI-HNNXBMFYSA-N 0 0 446.529 2.516 10 0 IFAERN CCN(CC)C(=O)c1cn(C[C@@H]2CCCN(C(=O)CCc3ccccc3OC)C2)nn1 ZINC000012282582 520564559 /nfs/dbraw/zinc/56/45/59/520564559.db2.gz CAQPTXOFFUQRDO-GOSISDBHSA-N 0 0 427.549 2.640 10 0 IFAERN CCOC(=O)c1cc(-c2cc(C(=O)OCC)nc(C(=O)OCC)c2)cc(C(=O)OCC)n1 ZINC000014982191 521423403 /nfs/dbraw/zinc/42/34/03/521423403.db2.gz XHQBAPNEONISLS-UHFFFAOYSA-N 0 0 444.440 2.850 10 0 IFAERN CCc1cccc2c(C=C3NC(=S)N(CC)C3=O)cn(CC(=O)N3CCOCC3)c21 ZINC000033685835 521784179 /nfs/dbraw/zinc/78/41/79/521784179.db2.gz GJPNCECBKLUZFL-LDADJPATSA-N 0 0 426.542 2.551 10 0 IFAERN CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N[C@@H]3CCc4ccccc43)cc2)CC1 ZINC000012457775 521960052 /nfs/dbraw/zinc/96/00/52/521960052.db2.gz OHKPOONLCITQOR-JOCHJYFZSA-N 0 0 443.569 2.754 10 0 IFAERN COc1ccc(C)cc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O ZINC000012865675 523819272 /nfs/dbraw/zinc/81/92/72/523819272.db2.gz HLVCDHIDVXDTTE-HOTGVXAUSA-N 0 0 428.489 2.704 10 0 IFAERN COc1ccc(C)cc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O ZINC000012865688 523819650 /nfs/dbraw/zinc/81/96/50/523819650.db2.gz HLVCDHIDVXDTTE-CVEARBPZSA-N 0 0 428.489 2.704 10 0 IFAERN COCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000021712042 523912371 /nfs/dbraw/zinc/91/23/71/523912371.db2.gz CRPSZVGRPNMRCB-IBGZPJMESA-N 0 0 429.904 2.960 10 0 IFAERN C[C@H]1CN(C(=O)c2cc3ccsc3n2Cc2ccc(F)cc2)CCN1S(C)(=O)=O ZINC000035844530 524526007 /nfs/dbraw/zinc/52/60/07/524526007.db2.gz BZZIGJRATYWIQX-AWEZNQCLSA-N 0 0 435.546 2.996 10 0 IFAERN Cc1ccc(CNC(=O)c2cc(NS(=O)(=O)N(C)C)cc3nc(CC(C)C)n(C)c32)o1 ZINC000012152353 524555503 /nfs/dbraw/zinc/55/55/03/524555503.db2.gz LESFRLCQQNIKCZ-UHFFFAOYSA-N 0 0 447.561 2.822 10 0 IFAERN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(C)cc3)C[C@H]2C(=O)N2CCOCC2)c1 ZINC000036045676 524915986 /nfs/dbraw/zinc/91/59/86/524915986.db2.gz ZIVOYHGXYHAVJO-FGZHOGPDSA-N 0 0 438.524 2.727 10 0 IFAERN Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2F)cc1Cl ZINC000035146184 525233348 /nfs/dbraw/zinc/23/33/48/525233348.db2.gz AKANLAMFAFVMLM-UHFFFAOYSA-N 0 0 425.913 2.976 10 0 IFAERN COc1cccc(C(=O)N2CCN(C(=O)[C@H]3CC(Cc4cccc(F)c4)=NO3)CC2)c1 ZINC000012185710 525802012 /nfs/dbraw/zinc/80/20/12/525802012.db2.gz VZKHGVJNZQIFSX-OAQYLSRUSA-N 0 0 425.460 2.506 10 0 IFAERN Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](C(=O)NCC(C)C)C(C)C)C3)c(C)c1 ZINC000035969219 525860803 /nfs/dbraw/zinc/86/08/03/525860803.db2.gz JBZGUYZNWGWXKK-LEWJYISDSA-N 0 0 426.561 2.893 10 0 IFAERN Cc1csc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(-c3noc(C4CC4)n3)ccc2C)n1 ZINC000021702422 526392658 /nfs/dbraw/zinc/39/26/58/526392658.db2.gz CYCCJYOQAOTFRK-LBPRGKRZSA-N 0 0 447.542 2.993 10 0 IFAERN O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)[C@H]1CC(=O)OC13CCCCC3)CC2 ZINC000012210062 526433704 /nfs/dbraw/zinc/43/37/04/526433704.db2.gz GGWUQCHUFGSGBI-UXHICEINSA-N 0 0 439.556 2.635 10 0 IFAERN O=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 ZINC000035431389 526577751 /nfs/dbraw/zinc/57/77/51/526577751.db2.gz NIYXEJGTQJNWBY-UHFFFAOYSA-N 0 0 428.496 2.870 10 0 IFAERN Cn1c2nnc(COc3ccc(I)cc3)n2c2ccccc2c1=O ZINC000022043111 527127307 /nfs/dbraw/zinc/12/73/07/527127307.db2.gz ATNZEIQDWRLSPQ-UHFFFAOYSA-N 0 0 432.221 2.765 10 0 IFAERN O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@@H](C(=O)NC1CCCC1)c1ccco1 ZINC000012641217 527505168 /nfs/dbraw/zinc/50/51/68/527505168.db2.gz VSQHIXPZZMADHB-OAQYLSRUSA-N 0 0 438.528 2.862 10 0 IFAERN O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1CN(C[C@H](O)Cc2ccccc2)CCO1 ZINC000034691668 555804499 /nfs/dbraw/zinc/80/44/99/555804499.db2.gz UZZJONFKYUBXRD-RPWUZVMVSA-N 0 0 426.532 2.982 10 0 IFAERN COCCn1c(=O)c2c(ncn2Cc2ccc(F)cc2F)n(-c2cccc(Cl)c2)c1=O ZINC000034693983 555808909 /nfs/dbraw/zinc/80/89/09/555808909.db2.gz QZZUHXVTYPEEBC-UHFFFAOYSA-N 0 0 446.841 2.975 10 0 IFAERN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCCC[C@@H]2C)C1 ZINC000009830775 556311662 /nfs/dbraw/zinc/31/16/62/556311662.db2.gz AITZGEKYOSYEOU-ULQDDVLXSA-N 0 0 449.573 2.662 10 0 IFAERN O=C(NCCO)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 ZINC000011840621 556364828 /nfs/dbraw/zinc/36/48/28/556364828.db2.gz MDPOQFKLRCXRQH-KRWDZBQOSA-N 0 0 427.545 2.720 10 0 IFAERN Cc1ccc(NS(=O)(=O)c2ccccc2)c(=O)n1CC(=O)N[C@H](C)c1ccccc1 ZINC000065212433 556428823 /nfs/dbraw/zinc/42/88/23/556428823.db2.gz PZMNDUNDNDRAEF-QGZVFWFLSA-N 0 0 425.510 2.835 10 0 IFAERN Cc1ccc(CN(Cc2ccccc2)C(=S)NCC(=O)N2CCC3(CC2)OCCO3)o1 ZINC000013520963 562991280 /nfs/dbraw/zinc/99/12/80/562991280.db2.gz OKUYLUPPWFVXTP-UHFFFAOYSA-N 0 0 443.569 2.830 10 0 IFAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1Cc1cc(C)ccc1C ZINC000014958676 563015990 /nfs/dbraw/zinc/01/59/90/563015990.db2.gz TUCGKUIKEQZGDN-NQIIRXRSSA-N 0 0 426.513 2.867 10 0 IFAERN Oc1ccc(N2CCN([C@H](c3nnnn3Cc3ccccc3)c3cccnc3)CC2)cc1 ZINC000026438872 563031908 /nfs/dbraw/zinc/03/19/08/563031908.db2.gz WOQYOYMEAOIFKO-QHCPKHFHSA-N 0 0 427.512 2.734 10 0 IFAERN O=C(Nc1cccc(C(=O)NCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000049088076 563137957 /nfs/dbraw/zinc/13/79/57/563137957.db2.gz SJNAYVPVMPRKLT-UHFFFAOYSA-N 0 0 426.561 2.839 10 0 IFAERN Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)n2)cc1 ZINC000224139515 568906575 /nfs/dbraw/zinc/90/65/75/568906575.db2.gz AKQKJPJIPVQNGG-UHFFFAOYSA-N 0 0 444.539 2.916 10 0 IFAERN CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)N[C@@H](C)CC)n(C)c(=O)n3C)CC1 ZINC000064591050 568935332 /nfs/dbraw/zinc/93/53/32/568935332.db2.gz KBTKZHXDOJPOJX-AWEZNQCLSA-N 0 0 431.537 2.577 10 0 IFAERN Cc1cccc(-n2c(=O)c3ccc(Cl)cc3n([C@H](C)C(=O)N3CCOCC3)c2=O)c1 ZINC000037423764 569195505 /nfs/dbraw/zinc/19/55/05/569195505.db2.gz BXWCGHQKCVEYLW-OAHLLOKOSA-N 0 0 427.888 2.534 10 0 IFAERN CCc1c2c(nc3ccc(OC(C)=O)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000065734096 569296723 /nfs/dbraw/zinc/29/67/23/569296723.db2.gz PFECOLLKQQDLJK-DEOSSOPVSA-N 0 0 434.448 2.567 10 0 in-vitro IFAERN COc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@H]3CCCO3)no2)cc1 ZINC000096210158 569386418 /nfs/dbraw/zinc/38/64/18/569386418.db2.gz FXUGEVBTKNODBH-RTWAWAEBSA-N 0 0 449.507 2.987 10 0 IFAERN CCOc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2N2CCC[N@H+](C)CC2)cc1 ZINC000003429595 569450738 /nfs/dbraw/zinc/45/07/38/569450738.db2.gz LOGFDRUEUKEGPJ-UHFFFAOYSA-N 0 0 441.557 2.971 10 0 IFAERN COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=O)c2cc1OC ZINC000009936364 569573789 /nfs/dbraw/zinc/57/37/89/569573789.db2.gz VIHRTOPNNWSIRG-UHFFFAOYSA-N 0 0 437.496 2.818 10 0 IFAERN O=C(N[C@H](C(=O)N1CCCC1)C1CCN(C(=O)c2ccco2)CC1)c1ccc(F)cc1 ZINC000036208872 569586817 /nfs/dbraw/zinc/58/68/17/569586817.db2.gz KOKNRKQZZQMVPQ-FQEVSTJZSA-N 0 0 427.476 2.692 10 0 IFAERN COc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)c1 ZINC000005433996 291347511 /nfs/dbraw/zinc/34/75/11/291347511.db2.gz LUAHOHAEHNWIIS-MTFMMBMASA-N 0 0 438.440 2.941 10 0 IFAERN O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1)c1cnccn1 ZINC000004222223 291350108 /nfs/dbraw/zinc/35/01/08/291350108.db2.gz LFSQEMSBEOWADL-BTYIYWSLSA-N 0 0 445.454 2.638 10 0 IFAERN O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)NC3CCCCC3)C1)C2)c1cccnc1 ZINC000005439971 291350437 /nfs/dbraw/zinc/35/04/37/291350437.db2.gz RUYTVTUNVDOXQB-FUHWJXTLSA-N 0 0 435.528 2.957 10 0 IFAERN CCOC(=O)N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3cnnc23)CC1 ZINC000009561207 132321470 /nfs/dbraw/zinc/32/14/70/132321470.db2.gz JTFBGDSOACOMDB-UHFFFAOYSA-N 0 0 430.468 2.787 10 0 IFAERN Cc1ccc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccc(F)cc5)CC4)nc(C)n32)c1 ZINC000009971634 132333358 /nfs/dbraw/zinc/33/33/58/132333358.db2.gz WAVJGVWOFADREA-UHFFFAOYSA-N 0 0 433.487 2.754 10 0 IFAERN CC(C)(C)CC(=O)N1CCC2(CC1)OC[C@H](C(=O)NC1CC1)N2C(=O)c1ccc(F)cc1 ZINC000035981903 518612836 /nfs/dbraw/zinc/61/28/36/518612836.db2.gz XAMQUQNUCISQGP-LJQANCHMSA-N 0 0 445.535 2.700 10 0 IFAERN CC(C)Cn1c2nn(CC(=O)Nc3cccc(Cl)c3)c(=O)n2c2ccccc2c1=O ZINC000035479936 519490992 /nfs/dbraw/zinc/49/09/92/519490992.db2.gz WIRONKREBQRKCN-UHFFFAOYSA-N 0 0 425.876 2.759 10 0 IFAERN CC(C)NC(=O)CN1CCN(Cc2nc3ccccc3n2CCC(=O)c2ccccc2)CC1 ZINC000022463265 519707353 /nfs/dbraw/zinc/70/73/53/519707353.db2.gz GPFJNGJUUKBSLS-UHFFFAOYSA-N 0 0 447.583 2.952 10 0 in-man IFAERN CC(=O)Nc1nc2ccc(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2s1 ZINC000021353018 519753215 /nfs/dbraw/zinc/75/32/15/519753215.db2.gz QGMRUYYMGAAKRA-UHFFFAOYSA-N 0 0 426.498 2.765 10 0 IFAERN CCOC(=O)c1n[nH]cc1CN1CCC(Cc2cccc(OC)c2)(C(=O)OCC)CC1 ZINC000012431325 521370689 /nfs/dbraw/zinc/37/06/89/521370689.db2.gz MUXBEUUHBAUIOJ-UHFFFAOYSA-N 0 0 429.517 2.983 10 0 IFAERN CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021881085 521525875 /nfs/dbraw/zinc/52/58/75/521525875.db2.gz DDAQEURYYBCWMF-UHFFFAOYSA-N 0 0 431.514 2.619 10 0 IFAERN CCCn1c2nn(CC(=O)c3ccc(Br)cc3)c(=O)n2c2ccccc2c1=O ZINC000035480013 521640347 /nfs/dbraw/zinc/64/03/47/521640347.db2.gz JOTRGBJFICQOQE-UHFFFAOYSA-N 0 0 441.285 2.866 10 0 IFAERN CCN1CCN(C(=O)CCN(CCOC)C(=O)c2cc(-c3cc(C)ccc3C)on2)CC1 ZINC000036015402 521662048 /nfs/dbraw/zinc/66/20/48/521662048.db2.gz CNFFJEKIPYRGDO-UHFFFAOYSA-N 0 0 442.560 2.601 10 0 IFAERN COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NC3CC3)n2)cc1 ZINC000035683010 523118132 /nfs/dbraw/zinc/11/81/32/523118132.db2.gz WQJVBQWBLVUTHO-INIZCTEOSA-N 0 0 440.525 2.667 10 0 IFAERN COCCCNC(=O)c1nn(C)c2c1CN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CC2 ZINC000014535226 523371449 /nfs/dbraw/zinc/37/14/49/523371449.db2.gz GNWHFOBNDOKXMW-UHFFFAOYSA-N 0 0 444.963 2.846 10 0 IFAERN CN(Cc1ccco1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021532316 523425502 /nfs/dbraw/zinc/42/55/02/523425502.db2.gz XMXHCPIYRHWARA-UHFFFAOYSA-N 0 0 445.541 2.614 10 0 IFAERN CCn1ccnc1CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 ZINC000012445182 523539775 /nfs/dbraw/zinc/53/97/75/523539775.db2.gz KAEZPCHOJLTKSX-JOCHJYFZSA-N 0 0 431.540 2.577 10 0 IFAERN CCn1ccnc1CNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 ZINC000012445180 523540474 /nfs/dbraw/zinc/54/04/74/523540474.db2.gz KAEZPCHOJLTKSX-QFIPXVFZSA-N 0 0 431.540 2.577 10 0 IFAERN CC[C@]1(C2CCN(C(=O)CCSC)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000011966315 523606207 /nfs/dbraw/zinc/60/62/07/523606207.db2.gz PNZIHOAPWXHZJM-HXUWFJFHSA-N 0 0 438.619 2.686 10 0 IFAERN COCCN1C(=O)CSc2c(c3ccccc3n2C)[C@H]1C(=O)NCCCOC(C)C ZINC000021912383 523796587 /nfs/dbraw/zinc/79/65/87/523796587.db2.gz IVMAIAXHUGHHDK-FQEVSTJZSA-N 0 0 433.574 2.731 10 0 IFAERN COCCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000021711979 523919256 /nfs/dbraw/zinc/91/92/56/523919256.db2.gz ILTNGMUWEQZIQR-LJQANCHMSA-N 0 0 429.904 2.960 10 0 IFAERN CN1CCN(c2nc(-c3ccc(F)cc3)ncc2C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000036003195 523927729 /nfs/dbraw/zinc/92/77/29/523927729.db2.gz VXNGJSVTQQYEKD-UHFFFAOYSA-N 0 0 449.486 2.693 10 0 IFAERN COc1ccc(CCN(C)Cn2nc3n(c2=S)c2ccccc2c(=O)n3C)cc1OC ZINC000012513967 523940440 /nfs/dbraw/zinc/94/04/40/523940440.db2.gz DKHCDKPMEAZOTG-UHFFFAOYSA-N 0 0 439.541 2.866 10 0 IFAERN COc1cccc([C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C(=O)NCC2CC2)c1OC ZINC000036055485 524123217 /nfs/dbraw/zinc/12/32/17/524123217.db2.gz UBXQHINEUUXQFX-PMACEKPBSA-N 0 0 444.553 2.634 10 0 IFAERN COc1ccccc1CN1CCN(C(=O)[C@H]2CCc3nc(N4CCCC4)ncc3C2)CC1 ZINC000065289433 524452501 /nfs/dbraw/zinc/45/25/01/524452501.db2.gz MPXZWGHKUHPUFQ-IBGZPJMESA-N 0 0 435.572 2.535 10 0 IFAERN Cc1cccc(N2CCN(S(=O)(=O)c3cc(Br)cnc3N)CC2)c1C ZINC000020467599 524559052 /nfs/dbraw/zinc/55/90/52/524559052.db2.gz WPSDYORMRBVZTA-UHFFFAOYSA-N 0 0 425.352 2.554 10 0 IFAERN COc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c(-c3ccc(F)cc3)nn21 ZINC000022720660 524599905 /nfs/dbraw/zinc/59/99/05/524599905.db2.gz MWIBHYLYYSTIDZ-UHFFFAOYSA-N 0 0 426.433 2.770 10 0 IFAERN COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C(=O)NCc3ccccn3)C(C)C)no2)c1 ZINC000036016062 524791661 /nfs/dbraw/zinc/79/16/61/524791661.db2.gz QBAMSEYJRIQDBR-NRFANRHFSA-N 0 0 438.484 2.825 10 0 IFAERN C[C@@H]1CN(C(=O)c2cc3ccsc3n2Cc2ccc(F)cc2)CCN1S(C)(=O)=O ZINC000035844529 524858322 /nfs/dbraw/zinc/85/83/22/524858322.db2.gz BZZIGJRATYWIQX-CQSZACIVSA-N 0 0 435.546 2.996 10 0 IFAERN C[C@H](CC(=O)N1CCN(Cc2ccccc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1 ZINC000032961383 526228852 /nfs/dbraw/zinc/22/88/52/526228852.db2.gz QPPMHDDLTBVHMX-SFHVURJKSA-N 0 0 440.569 2.960 10 0 IFAERN O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)[C@@H]1CC(=O)OC13CCCCC3)CC2 ZINC000012210058 526433685 /nfs/dbraw/zinc/43/36/85/526433685.db2.gz GGWUQCHUFGSGBI-PMACEKPBSA-N 0 0 439.556 2.635 10 0 IFAERN O=C(NC[C@H]1CCCO1)c1cccnc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000022647402 526602191 /nfs/dbraw/zinc/60/21/91/526602191.db2.gz YKDKIDRJYZTINJ-GOSISDBHSA-N 0 0 428.920 2.606 10 0 IFAERN O=C(NC[C@H]1CCCO1)c1cccnc1N1CCN(C(=O)c2sccc2Cl)CC1 ZINC000022661134 526602282 /nfs/dbraw/zinc/60/22/82/526602282.db2.gz ZFYHMUZDDLMCJJ-CQSZACIVSA-N 0 0 434.949 2.668 10 0 IFAERN O=C(CCn1cnc2ccccc2c1=O)N1CCC[C@H](C(=O)c2ccc3c(c2)OCO3)C1 ZINC000012453409 526684411 /nfs/dbraw/zinc/68/44/11/526684411.db2.gz XIEJJXWYSNNLRX-KRWDZBQOSA-N 0 0 433.464 2.637 10 0 IFAERN O=C(CN1C(=O)CSc2nnc(COc3ccc(Cl)cc3)n21)Nc1ccccc1 ZINC000034809932 526711309 /nfs/dbraw/zinc/71/13/09/526711309.db2.gz DHXRPESHUNYEDF-UHFFFAOYSA-N 0 0 429.889 2.720 10 0 IFAERN O=C(NCc1ccccc1)[C@@H](CS(=O)(=O)Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531517 526734398 /nfs/dbraw/zinc/73/43/98/526734398.db2.gz IWHNYYZLMNZRLV-HSZRJFAPSA-N 0 0 448.544 2.942 10 0 IFAERN Cc1nc(SCc2cccc(C(=O)N3CCOCC3)c2)nc(N2CCOCC2)c1C ZINC000036029221 527021719 /nfs/dbraw/zinc/02/17/19/527021719.db2.gz MGNRREPLYDXVAY-UHFFFAOYSA-N 0 0 428.558 2.695 10 0 IFAERN O=C(NC1CC1)C1CCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)CC1 ZINC000021716021 527485860 /nfs/dbraw/zinc/48/58/60/527485860.db2.gz BFNYWKHWAQYQAZ-UHFFFAOYSA-N 0 0 442.585 2.904 10 0 IFAERN COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1 ZINC000009831179 556312645 /nfs/dbraw/zinc/31/26/45/556312645.db2.gz NTQPETIYYDVLPG-UHFFFAOYSA-N 0 0 443.525 2.619 10 0 IFAERN CCc1ccc(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(OC)cc2F)cc1 ZINC000011813581 556356912 /nfs/dbraw/zinc/35/69/12/556356912.db2.gz YHBNTMHKNZTMJO-QFIPXVFZSA-N 0 0 427.520 2.746 10 0 IFAERN COC(=O)[C@@H]1CC(=O)N(OC)C12CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CC2 ZINC000072164587 556579979 /nfs/dbraw/zinc/57/99/79/556579979.db2.gz WOABENOUKYGZOV-KRWDZBQOSA-N 0 0 434.920 2.706 10 0 IFAERN O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NC[C@H]1OCCc2ccccc21 ZINC000011965074 556677523 /nfs/dbraw/zinc/67/75/23/556677523.db2.gz RMDOMKWQDKKMGV-RCZVLFRGSA-N 0 0 436.508 2.817 10 0 IFAERN O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NC[C@@H]1OCCc2ccccc21 ZINC000011965065 556677539 /nfs/dbraw/zinc/67/75/39/556677539.db2.gz RMDOMKWQDKKMGV-DHLKQENFSA-N 0 0 436.508 2.817 10 0 IFAERN O=C(COc1ccccc1)N1CCC(c2ccn3ncc(C(=O)N4CCOCC4)c3c2)CC1 ZINC000065315764 556912416 /nfs/dbraw/zinc/91/24/16/556912416.db2.gz SQCPJTMRWYSPGZ-UHFFFAOYSA-N 0 0 448.523 2.592 10 0 IFAERN COCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2)CCC1 ZINC000033277503 557059071 /nfs/dbraw/zinc/05/90/71/557059071.db2.gz AVACIEZTYDEDGW-UHFFFAOYSA-N 0 0 448.541 2.689 10 0 IFAERN CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cccc(Br)c1 ZINC000216658393 557150900 /nfs/dbraw/zinc/15/09/00/557150900.db2.gz ILKMPLIRXQSBNA-FPXQBCRKSA-N 0 0 427.291 2.615 10 0 IFAERN Cc1ccc2c(c1)nnn2C1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1 ZINC000004093380 562941651 /nfs/dbraw/zinc/94/16/51/562941651.db2.gz QOGUFYSIFAGJFQ-UHFFFAOYSA-N 0 0 434.544 2.852 10 0 IFAERN COc1ccc(OC)c(NC(=O)[C@H](CCSC)NS(=O)(=O)c2cccs2)c1 ZINC000008593966 562952927 /nfs/dbraw/zinc/95/29/27/562952927.db2.gz NNTDCFPJAKVPRE-ZDUSSCGKSA-N 0 0 430.573 2.804 10 0 IFAERN COc1ccc(OC)c(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2cccs2)c1 ZINC000008593964 562952938 /nfs/dbraw/zinc/95/29/38/562952938.db2.gz NNTDCFPJAKVPRE-CYBMUJFWSA-N 0 0 430.573 2.804 10 0 IFAERN CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)CCS(=O)(=O)c2ccccc2)cc1 ZINC000009584634 562973611 /nfs/dbraw/zinc/97/36/11/562973611.db2.gz JNSZPKBLNMSHKV-UHFFFAOYSA-N 0 0 431.510 2.648 10 0 IFAERN COc1ccc(OC)c(NC(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)c1 ZINC000011842683 562979473 /nfs/dbraw/zinc/97/94/73/562979473.db2.gz HLVSSVRNJUXEJW-CQSZACIVSA-N 0 0 439.559 2.988 10 0 IFAERN CCc1nn([C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3occc3n21 ZINC000020416746 563024856 /nfs/dbraw/zinc/02/48/56/563024856.db2.gz JXSGNDWADNFDPJ-KRWDZBQOSA-N 0 0 433.512 2.710 10 0 IFAERN NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000027854275 563047398 /nfs/dbraw/zinc/04/73/98/563047398.db2.gz XWEGJTXMZBKDSX-PKTZIBPZSA-N 0 0 445.519 2.737 10 0 IFAERN COc1cccc(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(Cl)c(F)c2)c1 ZINC000055153415 563142454 /nfs/dbraw/zinc/14/24/54/563142454.db2.gz IOKVINITCWWVEZ-FQEVSTJZSA-N 0 0 433.911 2.537 10 0 IFAERN CCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C3CCCCC3)CC2)C1=O ZINC000016612907 568925803 /nfs/dbraw/zinc/92/58/03/568925803.db2.gz ULBBUILYMCHLCZ-UHFFFAOYSA-N 0 0 440.588 2.760 10 0 IFAERN Cc1cccc(N2CCN(C(=O)Cn3ncc4c3ncnc4N3CCCCC3)CC2)c1C ZINC000065295027 569131299 /nfs/dbraw/zinc/13/12/99/569131299.db2.gz YEVFPBDLBLHBOA-UHFFFAOYSA-N 0 0 433.560 2.782 10 0 IFAERN CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4ccc(C)cc4C)CC3)CC2)n1 ZINC000065307662 569132488 /nfs/dbraw/zinc/13/24/88/569132488.db2.gz JGWNZWHXMIDUGW-UHFFFAOYSA-N 0 0 442.589 2.679 10 0 IFAERN Cn1nc(Br)c2c1ncnc2N1CCOC[C@H]1c1nnc(-c2ccccc2)o1 ZINC000253417576 569266512 /nfs/dbraw/zinc/26/65/12/569266512.db2.gz AXFJPJFIWBQVED-LBPRGKRZSA-N 0 0 442.277 2.754 10 0 IFAERN COC(=O)[C@@]1(Cc2ccc(O)c(C[C@H]3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 ZINC000031156490 291344020 /nfs/dbraw/zinc/34/40/20/291344020.db2.gz FWHAYHIGJSFGKO-KOSHJBKYSA-N 0 0 440.448 2.798 10 0 IFAERN CCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1 ZINC000008600868 132286347 /nfs/dbraw/zinc/28/63/47/132286347.db2.gz QSSRUPGSMKRKDQ-UHFFFAOYSA-N 0 0 435.590 2.691 10 0 IFAERN CC(=O)N[C@@H](Cc1ccccc1F)C(=O)N1CCO[C@H](COCc2cccc(C)c2)C1 ZINC000022626718 519687388 /nfs/dbraw/zinc/68/73/88/519687388.db2.gz VUDDUIDEIYQSGT-GMAHTHKFSA-N 0 0 428.504 2.626 10 0 IFAERN CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)CCC(F)(F)F)CC2 ZINC000011966564 519820275 /nfs/dbraw/zinc/82/02/75/519820275.db2.gz JAYKBJUTOUYVEC-KRWDZBQOSA-N 0 0 438.454 2.527 10 0 IFAERN CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCC[C@H]2C(=O)OC)c1=O ZINC000015070178 520689181 /nfs/dbraw/zinc/68/91/81/520689181.db2.gz BYZUOTXHEQZBMO-IBGZPJMESA-N 0 0 431.533 2.661 10 0 IFAERN COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1nccs1)CC2 ZINC000020908347 521780882 /nfs/dbraw/zinc/78/08/82/521780882.db2.gz PECCLOCPDUJUPL-UHFFFAOYSA-N 0 0 443.500 2.868 10 0 IFAERN COC(=O)c1cc(NC(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)cc(C(=O)OC)c1 ZINC000033441505 521874414 /nfs/dbraw/zinc/87/44/14/521874414.db2.gz LIMQSRYYTCBAKB-SREVYHEPSA-N 0 0 429.425 2.938 10 0 IFAERN COc1cc(CN(Cc2cccnc2)C(=O)Cn2nccc2C)ccc1O[C@H]1CCOC1 ZINC000012454767 522361791 /nfs/dbraw/zinc/36/17/91/522361791.db2.gz LDMUOQXFLPAYSD-NRFANRHFSA-N 0 0 436.512 2.992 10 0 IFAERN COc1ccc(/C=C/C(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC(C)C)nn2)cc1 ZINC000014987179 523385995 /nfs/dbraw/zinc/38/59/95/523385995.db2.gz VVLYAVNVXCRTBW-DLENHJPASA-N 0 0 425.533 2.910 10 0 IFAERN COc1ccc(C(=O)N2CCCC2)c(OC2CCN(C(=O)Cc3ccn(C)c3)CC2)c1 ZINC000012297435 523629622 /nfs/dbraw/zinc/62/96/22/523629622.db2.gz DRWIRYWITGCFKL-UHFFFAOYSA-N 0 0 425.529 2.882 10 0 IFAERN COCCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1 ZINC000021712045 523919578 /nfs/dbraw/zinc/91/95/78/523919578.db2.gz CRPSZVGRPNMRCB-LJQANCHMSA-N 0 0 429.904 2.960 10 0 IFAERN CCc1ccc(N2C(=O)c3c(C(=O)OC)ncn3C[C@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021926199 523964240 /nfs/dbraw/zinc/96/42/40/523964240.db2.gz RJCAFCRQMFJJPX-RUZDIDTESA-N 0 0 446.507 2.968 10 0 IFAERN Cc1cccc(CNC(=O)[C@H]2CCCN(c3nn4c(nc5c(c4=O)CCCC5)s3)C2)c1 ZINC000021663918 524425804 /nfs/dbraw/zinc/42/58/04/524425804.db2.gz ZIMUBISBFFZJQC-KRWDZBQOSA-N 0 0 437.569 2.871 10 0 IFAERN COc1ccccc1NC(=O)CSc1nnc2[nH]c(=O)c(Cc3ccc(C)cc3)nn21 ZINC000022720978 524599948 /nfs/dbraw/zinc/59/99/48/524599948.db2.gz YSWIFYRONMHXMS-UHFFFAOYSA-N 0 0 436.497 2.864 10 0 IFAERN C[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000023079199 525884484 /nfs/dbraw/zinc/88/44/84/525884484.db2.gz JVUWRBJNGDOPEE-KRWDZBQOSA-N 0 0 430.526 2.974 10 0 IFAERN Cc1cn2cc(CNC(=O)C[C@@H]3C(=O)NCCN3Cc3ccc4ccccc4c3)nc2s1 ZINC000012207940 525947924 /nfs/dbraw/zinc/94/79/24/525947924.db2.gz CJQOLIRRERWJMV-OAQYLSRUSA-N 0 0 447.564 2.864 10 0 IFAERN O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C1)N1CCCCCC1 ZINC000020943203 526468711 /nfs/dbraw/zinc/46/87/11/526468711.db2.gz KRGFKGXFWVHJHY-GOSISDBHSA-N 0 0 433.574 2.765 10 0 IFAERN O=C(NC1CCCCCC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000020581881 527518974 /nfs/dbraw/zinc/51/89/74/527518974.db2.gz MEYRKNXBVSRQFS-FQEVSTJZSA-N 0 0 433.574 2.954 10 0 IFAERN O=C(NCCNC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)c1ccccc1 ZINC000034899915 555928938 /nfs/dbraw/zinc/92/89/38/555928938.db2.gz LEWBKLNHYBGUSW-UHFFFAOYSA-N 0 0 437.584 2.988 10 0 IFAERN COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccccn1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733620 556008853 /nfs/dbraw/zinc/00/88/53/556008853.db2.gz YMVKGZLQDHTBMK-FCHUYYIVSA-N 0 0 432.480 2.721 10 0 IFAERN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@](C)(C(=O)NCc3ccccc3)C2)cc1 ZINC000065059548 556310821 /nfs/dbraw/zinc/31/08/21/556310821.db2.gz GRLYPRXQGCAESE-QFIPXVFZSA-N 0 0 429.542 2.752 10 0 IFAERN C[C@@H]1CCCCN1C(=O)Cn1c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2oc1=O ZINC000009830774 556311609 /nfs/dbraw/zinc/31/16/09/556311609.db2.gz AITZGEKYOSYEOU-YESZJQIVSA-N 0 0 449.573 2.662 10 0 IFAERN COc1ccc(CN2CCc3c(c(C(=O)N4CCOCC4)nn3Cc3ccccc3)C2)cc1 ZINC000014742881 556455377 /nfs/dbraw/zinc/45/53/77/556455377.db2.gz KEWCVPGZFYFZEA-UHFFFAOYSA-N 0 0 446.551 2.971 10 0 IFAERN Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 ZINC000077285197 556998464 /nfs/dbraw/zinc/99/84/64/556998464.db2.gz XTNGUQKDFGDXSJ-AZKGINQHSA-N 0 0 444.524 2.968 10 0 in-vitro IFAERN COc1ccc(NC(=O)N2C[C@H]3C[C@@H]2[C@@H](NS(=O)(=O)c2cccs2)C3)cc1F ZINC000096095772 557720994 /nfs/dbraw/zinc/72/09/94/557720994.db2.gz VVVHGEZPPCWQNC-BYCMXARLSA-N 0 0 425.507 2.869 10 0 IFAERN COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC)[C@@H]1OC ZINC000001678575 562924483 /nfs/dbraw/zinc/92/44/83/562924483.db2.gz FPGCYQVKNKEGRQ-GWRJCSOLSA-N 0 0 428.529 2.935 10 0 IFAERN CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NCc3ccccc3)ccc21 ZINC000008596163 562953787 /nfs/dbraw/zinc/95/37/87/562953787.db2.gz HUACQUWSJZHEBK-OAQYLSRUSA-N 0 0 443.569 2.605 10 0 IFAERN CN(Cc1ccncn1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000013637076 562998288 /nfs/dbraw/zinc/99/82/88/562998288.db2.gz XKQITKLRHUFZTL-QHCPKHFHSA-N 0 0 445.523 2.618 10 0 IFAERN CC(=O)SCC(=O)Oc1ccccc1CC[C@H]1SCCN1C(=O)CSC(C)=O ZINC000027562033 563044297 /nfs/dbraw/zinc/04/42/97/563044297.db2.gz RYXUXKHCXWOTCG-GOSISDBHSA-N 0 0 441.596 2.986 10 0 IFAERN COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1 ZINC000038995985 563098730 /nfs/dbraw/zinc/09/87/30/563098730.db2.gz LDXLQEXLXZCYSR-UHFFFAOYSA-N 0 0 430.534 2.898 10 0 in-vivo IFAERN C[C@@H]1CCN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2=O)C[C@H]1N(C)c1ncnc2[nH]ccc21 ZINC000066258658 563160336 /nfs/dbraw/zinc/16/03/36/563160336.db2.gz CKODHKNZMAPUTK-DUXKGJEZSA-N 0 0 446.555 2.680 10 0 IFAERN CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1 ZINC000084732511 563178777 /nfs/dbraw/zinc/17/87/77/563178777.db2.gz IUCMLAGMPMOAKS-UHFFFAOYSA-N 0 0 448.545 2.516 10 0 IFAERN CC(C)C[C@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000064758091 568952251 /nfs/dbraw/zinc/95/22/51/568952251.db2.gz UHYUNJSTNREVBY-HNNXBMFYSA-N 0 0 449.349 2.930 10 0 IFAERN COc1ccc(-n2nc(N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)ccc2=O)cc1 ZINC000064928283 568987410 /nfs/dbraw/zinc/98/74/10/568987410.db2.gz HNPPMXADPCQNED-SFHVURJKSA-N 0 0 436.487 2.913 10 0 IFAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3Cl)cc2C[C@H]1C ZINC000009396833 569176327 /nfs/dbraw/zinc/17/63/27/569176327.db2.gz IAWYTVPFDUCMBN-CQSZACIVSA-N 0 0 449.960 2.574 10 0 IFAERN Cn1nc(Br)c2c1ncnc2N1CCOC[C@@H]1c1nnc(-c2ccccc2)o1 ZINC000253417574 569266518 /nfs/dbraw/zinc/26/65/18/569266518.db2.gz AXFJPJFIWBQVED-GFCCVEGCSA-N 0 0 442.277 2.754 10 0 IFAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)CN1Cc1ccc(OC)c(C)c1 ZINC000055133971 569290546 /nfs/dbraw/zinc/29/05/46/569290546.db2.gz CLYRNKIKDSRYDP-KNQAVFIVSA-N 0 0 448.523 2.735 10 0 IFAERN CC[NH+](CC)CCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccccc1OC)c2=O ZINC000020645452 569374772 /nfs/dbraw/zinc/37/47/72/569374772.db2.gz YQMFOOKSJNTTAX-UHFFFAOYSA-N 0 0 440.569 2.814 10 0 IFAERN CNC(=O)C[C@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)cc1 ZINC000003007974 569435238 /nfs/dbraw/zinc/43/52/38/569435238.db2.gz DYRUMXMGZCGHTF-INIZCTEOSA-N 0 0 427.320 2.613 10 0 IFAERN COc1ccc(C(=O)N[C@@H]2[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@H]2O)cc1OC ZINC000072321769 291346491 /nfs/dbraw/zinc/34/64/91/291346491.db2.gz PQBTXRISJKQEFH-OHDICMOHSA-N 0 0 425.403 2.730 10 0 IFAERN COc1ccc(NC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OC ZINC000009860283 193910651 /nfs/dbraw/zinc/91/06/51/193910651.db2.gz OFTCBNYXOFXFKA-QAPCUYQASA-N 0 0 447.538 2.636 10 0 IFAERN COc1ccc(CCNC(=O)[C@@H]2CCCN(c3ncnc4onc(C)c43)C2)c(OC)c1 ZINC000007004765 132280236 /nfs/dbraw/zinc/28/02/36/132280236.db2.gz OPEXWDVSTWOJNN-MRXNPFEDSA-N 0 0 425.489 2.519 10 0 IFAERN COc1ccc(CCNC(=O)[C@H]2CCCN(c3ncnc4onc(C)c43)C2)c(OC)c1 ZINC000007004759 132280242 /nfs/dbraw/zinc/28/02/42/132280242.db2.gz OPEXWDVSTWOJNN-INIZCTEOSA-N 0 0 425.489 2.519 10 0 IFAERN Cc1cc2c(cc1S(=O)(=O)[C@@H](C)CC(=O)N1CCCc3ccccc31)OCC(=O)N2 ZINC000009151764 132306875 /nfs/dbraw/zinc/30/68/75/132306875.db2.gz BMFCWDPDKAETNV-HNNXBMFYSA-N 0 0 428.510 2.858 10 0 IFAERN CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 ZINC000022060186 518827228 /nfs/dbraw/zinc/82/72/28/518827228.db2.gz SVLNCGHFZLQFOA-RYRKJORJSA-N 0 0 442.626 2.914 10 0 IFAERN CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21 ZINC000022060189 518828313 /nfs/dbraw/zinc/82/83/13/518828313.db2.gz SVLNCGHFZLQFOA-XYJFISCASA-N 0 0 442.626 2.914 10 0 IFAERN CCOCCCNC(=O)c1nc(-c2ccco2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 ZINC000035683019 519895961 /nfs/dbraw/zinc/89/59/61/519895961.db2.gz RBPYPXKHTRJZGI-OAHLLOKOSA-N 0 0 446.529 2.516 10 0 IFAERN CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)[C@H]3CCCO3)cc(=O)n21 ZINC000041089779 520052426 /nfs/dbraw/zinc/05/24/26/520052426.db2.gz OZCYRFARSLZLJB-QGZVFWFLSA-N 0 0 431.880 2.822 10 0 IFAERN CCOC(=O)C1CCN(C(=O)C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccco2)CC1 ZINC000020765943 520562531 /nfs/dbraw/zinc/56/25/31/520562531.db2.gz BTRKXSVLSMHKQD-IBGZPJMESA-N 0 0 448.541 2.799 10 0 IFAERN CCOc1ccccc1CNC(=O)Cn1nc(CC)n2c(cc3c2cccc3OC)c1=O ZINC000020862801 521493919 /nfs/dbraw/zinc/49/39/19/521493919.db2.gz BVTJSVRVBUBUNE-UHFFFAOYSA-N 0 0 434.496 2.935 10 0 IFAERN COc1ccc(-c2cc(C(=O)N[C@@H](C(=O)NCc3cccnc3)C(C)C)no2)c(OC)c1 ZINC000035992486 523099386 /nfs/dbraw/zinc/09/93/86/523099386.db2.gz UIDIGXULJAFBRL-OAQYLSRUSA-N 0 0 438.484 2.825 10 0 IFAERN COc1ccc(-n2ncc3c2nc(C)nc3NCCNS(=O)(=O)c2ccccc2)cc1 ZINC000036006284 523353700 /nfs/dbraw/zinc/35/37/00/523353700.db2.gz BTHUFRWBOAVJJX-UHFFFAOYSA-N 0 0 438.513 2.523 10 0 IFAERN COCCN1C(=O)CSc2c(c3ccccc3n2C)[C@@H]1C(=O)NCCCOC(C)C ZINC000021912379 523796781 /nfs/dbraw/zinc/79/67/81/523796781.db2.gz IVMAIAXHUGHHDK-HXUWFJFHSA-N 0 0 433.574 2.731 10 0 IFAERN COc1ccc(C)cc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O ZINC000012865695 523820913 /nfs/dbraw/zinc/82/09/13/523820913.db2.gz HLVCDHIDVXDTTE-HZPDHXFCSA-N 0 0 428.489 2.704 10 0 IFAERN CCc1ccc(N2C(=O)c3c(C(=O)OC)ncn3C[C@@]2(C)C(=O)NCc2ccccc2)cc1 ZINC000021926193 523964074 /nfs/dbraw/zinc/96/40/74/523964074.db2.gz RJCAFCRQMFJJPX-VWLOTQADSA-N 0 0 446.507 2.968 10 0 IFAERN COc1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1OC ZINC000015779637 524039811 /nfs/dbraw/zinc/03/98/11/524039811.db2.gz WSCMVXDOARQLNZ-UHFFFAOYSA-N 0 0 446.555 2.774 10 0 IFAERN COc1cccc([C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C(=O)NCC2CC2)c1OC ZINC000036055486 524181899 /nfs/dbraw/zinc/18/18/99/524181899.db2.gz UBXQHINEUUXQFX-UXHICEINSA-N 0 0 444.553 2.634 10 0 IFAERN COc1ccccc1CNC(=O)[C@H]1CCCN(c2nnc(N3CCCCC3=O)s2)C1 ZINC000021028076 524476987 /nfs/dbraw/zinc/47/69/87/524476987.db2.gz SXNBCECLSHFTTC-INIZCTEOSA-N 0 0 429.546 2.596 10 0 IFAERN COc1ccc(NC(=O)CNC(=O)CN(Cc2ccco2)C(=O)c2ccc(C)cc2)cc1 ZINC000033734070 524497710 /nfs/dbraw/zinc/49/77/10/524497710.db2.gz AURIACMVKSABEF-UHFFFAOYSA-N 0 0 435.480 2.994 10 0 IFAERN Cc1cc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)on1 ZINC000012707362 524722538 /nfs/dbraw/zinc/72/25/38/524722538.db2.gz LJDCPZKZDWEWTK-QFIPXVFZSA-N 0 0 434.496 2.782 10 0 IFAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)[C@@H]2CCC(=O)N2)C3)c1 ZINC000012001219 524790386 /nfs/dbraw/zinc/79/03/86/524790386.db2.gz FMMDFYSOPKYTIB-QAPCUYQASA-N 0 0 430.888 2.723 10 0 IFAERN COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(C)cc3)C[C@@H]2C(=O)N2CCOCC2)c1 ZINC000036045679 524895801 /nfs/dbraw/zinc/89/58/01/524895801.db2.gz ZIVOYHGXYHAVJO-VXKWHMMOSA-N 0 0 438.524 2.727 10 0 IFAERN Cc1cc(F)ccc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 ZINC000021531848 524988060 /nfs/dbraw/zinc/98/80/60/524988060.db2.gz QWRJIIVNGFELNT-UHFFFAOYSA-N 0 0 437.518 2.828 10 0 IFAERN COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N(C)CCc1nc3cc(F)ccc3[nH]1)C2 ZINC000012242391 525569758 /nfs/dbraw/zinc/56/97/58/525569758.db2.gz IBIDMDXOSUHESY-OAHLLOKOSA-N 0 0 426.492 2.995 10 0 IFAERN Cc1c[nH]c(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)n1 ZINC000012303036 526001258 /nfs/dbraw/zinc/00/12/58/526001258.db2.gz VWOFJKZHMGHXNU-QFIPXVFZSA-N 0 0 431.540 2.734 10 0 IFAERN Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](C(=O)NCC(C)C)C(C)C)C3)c(C)c1 ZINC000035969212 526042466 /nfs/dbraw/zinc/04/24/66/526042466.db2.gz JBZGUYZNWGWXKK-RTWAWAEBSA-N 0 0 426.561 2.893 10 0 IFAERN Cc1ccc(C(=O)N2[C@@H](C(=O)NCC(C)C)COC23CCN(C(=O)CC(C)C)CC3)cc1 ZINC000035987709 526141615 /nfs/dbraw/zinc/14/16/15/526141615.db2.gz BXWXGRKHYAPIBG-OAQYLSRUSA-N 0 0 443.588 2.973 10 0 IFAERN O=C(NC[C@H]1CCCO1)c1cccnc1N1CCN(C(=O)c2c(F)cccc2Cl)CC1 ZINC000022660935 526601870 /nfs/dbraw/zinc/60/18/70/526601870.db2.gz OLVGQENNBMHBRW-OAHLLOKOSA-N 0 0 446.910 2.745 10 0 IFAERN O=C(NCc1ccc(F)cc1Cl)[C@H]1CCCN(c2ccc(N3CCOCC3)nn2)C1 ZINC000033261673 526675094 /nfs/dbraw/zinc/67/50/94/526675094.db2.gz LCXYDWBFZFSQBS-INIZCTEOSA-N 0 0 433.915 2.639 10 0 IFAERN Cc1nc2c(s1)n(CC(=O)N1CCN(c3ccccc3)CC1)c(=O)nc2-c1ccco1 ZINC000041105074 527113329 /nfs/dbraw/zinc/11/33/29/527113329.db2.gz BMAYCDRYHZYEEH-UHFFFAOYSA-N 0 0 435.509 2.770 10 0 IFAERN Cn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)NCCc4ccccc4)CC3)ccc21 ZINC000021647452 527373566 /nfs/dbraw/zinc/37/35/66/527373566.db2.gz BIBBBMSKSPIUIA-UHFFFAOYSA-N 0 0 440.569 2.827 10 0 IFAERN Cn1nc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)c2c1CCN(C(=O)C1CCC1)C2 ZINC000035527167 527540726 /nfs/dbraw/zinc/54/07/26/527540726.db2.gz FUGQTOCWNWYRAJ-GOSISDBHSA-N 0 0 449.555 2.596 10 0 IFAERN CCS(=O)(=O)N1CC(=O)N(c2cc(C)ccc2C)[C@](C)(C(=O)NC2CCCCC2)C1 ZINC000008619121 535656142 /nfs/dbraw/zinc/65/61/42/535656142.db2.gz YIQKDYPMWCQNPF-QFIPXVFZSA-N 0 0 435.590 2.509 10 0 IFAERN COc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2cccn2C)CC3)cc1 ZINC000034755932 555901086 /nfs/dbraw/zinc/90/10/86/555901086.db2.gz LTORVAJUOIRENJ-UHFFFAOYSA-N 0 0 448.571 2.926 10 0 IFAERN O=C(NCCc1ccccc1)N1CCSc2nnc(COc3ccc4c(c3)OCO4)n21 ZINC000034830966 555912063 /nfs/dbraw/zinc/91/20/63/555912063.db2.gz NOUSSCNCGZLQEF-UHFFFAOYSA-N 0 0 439.497 2.582 10 0 IFAERN Cc1ccc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 ZINC000077285193 556998486 /nfs/dbraw/zinc/99/84/86/556998486.db2.gz XTNGUQKDFGDXSJ-FGQYTZQDSA-N 0 0 444.524 2.968 10 0 in-vitro IFAERN CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1cccc(Br)c1 ZINC000216658484 557150952 /nfs/dbraw/zinc/15/09/52/557150952.db2.gz ILKMPLIRXQSBNA-DRMAHVMPSA-N 0 0 427.291 2.615 10 0 IFAERN CC(C)CCNC(=O)N1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1 ZINC000096321631 557451944 /nfs/dbraw/zinc/45/19/44/557451944.db2.gz CYTSFTWQWUEIKT-UHFFFAOYSA-N 0 0 434.544 2.718 10 0 IFAERN COc1cccc(C(=O)Nc2ccc(N3S(=O)(=O)c4ccccc4S3(=O)=O)cc2)c1 ZINC000002927788 557841489 /nfs/dbraw/zinc/84/14/89/557841489.db2.gz CHFVVJIQYNJLBX-UHFFFAOYSA-N 0 0 444.490 2.845 10 0 IFAERN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000008277402 562949136 /nfs/dbraw/zinc/94/91/36/562949136.db2.gz YSMFKIXDOSQSIF-MGPUTAFESA-N 0 0 426.513 2.709 10 0 IFAERN Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)c1 ZINC000008583156 562949663 /nfs/dbraw/zinc/94/96/63/562949663.db2.gz MKZSDGUURDYYPP-UHFFFAOYSA-N 0 0 434.489 2.914 10 0 IFAERN CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCc3ccccc3)ccc21 ZINC000008596162 562953778 /nfs/dbraw/zinc/95/37/78/562953778.db2.gz HUACQUWSJZHEBK-NRFANRHFSA-N 0 0 443.569 2.605 10 0 IFAERN COc1ccc(N2C(=O)CS(=O)(=O)[C@]23c2ccccc2N(Cc2ccccc2)C3=O)cc1 ZINC000008597609 562954040 /nfs/dbraw/zinc/95/40/40/562954040.db2.gz ARDAVSBJXZDSOV-DEOSSOPVSA-N 0 0 448.500 2.856 10 0 IFAERN Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)c1 ZINC000008680463 562961585 /nfs/dbraw/zinc/96/15/85/562961585.db2.gz IUSZBCVZEAXJAU-UHFFFAOYSA-N 0 0 444.582 2.759 10 0 aggregator IFAERN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1cccnc1 ZINC000011665050 562978994 /nfs/dbraw/zinc/97/89/94/562978994.db2.gz YBAIPSKPTCQKCU-QHCPKHFHSA-N 0 0 430.508 2.881 10 0 IFAERN CN(Cc1nccn1C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000011935259 562979920 /nfs/dbraw/zinc/97/99/20/562979920.db2.gz KHZSMXCVJGJEQM-JOCHJYFZSA-N 0 0 447.539 2.562 10 0 IFAERN CC(n1cc(C[C@H]([NH3+])C(=O)[O-])c2ccccc21)n1cc(C[C@H]([NH3+])C(=O)[O-])c2ccccc21 ZINC000013818319 563009606 /nfs/dbraw/zinc/00/96/06/563009606.db2.gz DETVQFQGSVEQBH-PMACEKPBSA-N 0 0 434.496 2.572 10 0 endogenous,in-man IFAERN O=C(CC12CC3CC(CC(C3)C1)C2)N1CCOCCOCCOCCOCCOCC1 ZINC000038861985 563098526 /nfs/dbraw/zinc/09/85/26/563098526.db2.gz FBKAZESGISUNCA-UHFFFAOYSA-N 0 0 439.593 2.518 10 0 IFAERN O[C@H]1[C@H](n2cnc3c2ncnc3NC2CCCC2)O[C@H](CSc2ccccc2F)[C@H]1O ZINC000040917050 563111540 /nfs/dbraw/zinc/11/15/40/563111540.db2.gz SKEFGDREBIAUKI-HAXDFEGKSA-N 0 0 445.520 2.731 10 0 IFAERN CN(C)c1nc(N2CCOCC2)ncc1NC(=O)COc1ccc(Cl)cc1Cl ZINC000224360570 568923525 /nfs/dbraw/zinc/92/35/25/568923525.db2.gz JNKONYAKGVRXAC-UHFFFAOYSA-N 0 0 426.304 2.704 10 0 IFAERN COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C[C@@H](C)S2 ZINC000065077947 569100702 /nfs/dbraw/zinc/10/07/02/569100702.db2.gz RFEDVHKHGDQAFQ-CQSZACIVSA-N 0 0 448.566 2.998 10 0 IFAERN C[C@@H](C(=O)NC1CC1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21 ZINC000037511430 569197931 /nfs/dbraw/zinc/19/79/31/569197931.db2.gz DMMJILRNCYWNNN-ZDUSSCGKSA-N 0 0 428.872 2.994 10 0 IFAERN CCc1c2c(nc3ccc(OCOC)cc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000065743255 569296910 /nfs/dbraw/zinc/29/69/10/569296910.db2.gz HZXMVIQBXGZKEB-DEOSSOPVSA-N 0 0 436.464 2.625 10 0 in-vitro IFAERN COC(=O)[C@@]1(Cc2ccc(O)c(C[C@@H]3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 ZINC000031156481 291344022 /nfs/dbraw/zinc/34/40/22/291344022.db2.gz FWHAYHIGJSFGKO-UUOWRZLLSA-N 0 0 440.448 2.798 10 0 IFAERN COc1ccc([C@@H]2OC[C@@H](C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc1OC ZINC000015161244 291347144 /nfs/dbraw/zinc/34/71/44/291347144.db2.gz QLEYCCSZYVKRKW-DMPWYTOCSA-N 0 0 432.469 2.909 10 0 biogenic,in-vitro IFAERN O=C(N1CCN(c2ccccn2)CC1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccccc1 ZINC000003037525 132260801 /nfs/dbraw/zinc/26/08/01/132260801.db2.gz RJTBJHVNRWAVCM-DEOSSOPVSA-N 0 0 429.480 2.628 10 0 IFAERN CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3nc(C)c4ccc(OC)cc4n3)C2)CC1 ZINC000011784169 132339560 /nfs/dbraw/zinc/33/95/60/132339560.db2.gz KSYJHLLPFSHZCC-GOSISDBHSA-N 0 0 440.544 2.965 10 0 IFAERN CC(=O)N[C@H](Cc1ccccc1F)C(=O)N1CCO[C@@H](COCc2cccc(C)c2)C1 ZINC000022626713 519699126 /nfs/dbraw/zinc/69/91/26/519699126.db2.gz VUDDUIDEIYQSGT-FYYLOGMGSA-N 0 0 428.504 2.626 10 0 IFAERN CCN(CC)c1nc2ccccc2c(=O)n1CC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000033308578 520928929 /nfs/dbraw/zinc/92/89/29/520928929.db2.gz CHGZGOMTOJCXCW-UHFFFAOYSA-N 0 0 437.519 2.731 10 0 IFAERN CC1CCN(S(=O)(=O)c2nnc(NC(=O)COc3ccccc3Cl)s2)CC1 ZINC000041077650 521033402 /nfs/dbraw/zinc/03/34/02/521033402.db2.gz YHFWUAPQPSRSKC-UHFFFAOYSA-N 0 0 430.939 2.630 10 0 IFAERN CCOc1ccc(NC(=O)CN2CCN(CC(=O)c3ccc(OCC)cc3)CC2)cc1 ZINC000020766838 521059914 /nfs/dbraw/zinc/05/99/14/521059914.db2.gz XNKNKEKCPRRHOC-UHFFFAOYSA-N 0 0 425.529 2.923 10 0 IFAERN CCOC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(c1ccc(F)cc1F)C2=O ZINC000021879011 521451459 /nfs/dbraw/zinc/45/14/59/521451459.db2.gz LMWWODZQCKCJPL-QFIPXVFZSA-N 0 0 446.454 2.816 10 0 IFAERN COc1ccc(-c2cc(C(=O)N(CCC(=O)N3CCCC3)C[C@@H]3CCCO3)no2)cc1 ZINC000036001396 523092318 /nfs/dbraw/zinc/09/23/18/523092318.db2.gz DHQMHOOOOYBITB-IBGZPJMESA-N 0 0 427.501 2.984 10 0 IFAERN COc1ccc(-c2cc(C(=O)N(CC(=O)N3CCOCC3)Cc3ccccc3)no2)cc1 ZINC000035989613 523093413 /nfs/dbraw/zinc/09/34/13/523093413.db2.gz LWIRHQZWRSITKT-UHFFFAOYSA-N 0 0 435.480 2.851 10 0 IFAERN COc1ccc(-c2cc(C(=O)N[C@H](C(=O)NCc3cccnc3)C(C)C)no2)c(OC)c1 ZINC000035992485 523100391 /nfs/dbraw/zinc/10/03/91/523100391.db2.gz UIDIGXULJAFBRL-NRFANRHFSA-N 0 0 438.484 2.825 10 0 IFAERN COc1ccc(C)cc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)CC1=O ZINC000012865681 523821360 /nfs/dbraw/zinc/82/13/60/523821360.db2.gz HLVCDHIDVXDTTE-JKSUJKDBSA-N 0 0 428.489 2.704 10 0 IFAERN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCc2c[nH]c3ccccc23)cc1C ZINC000012585888 524033983 /nfs/dbraw/zinc/03/39/83/524033983.db2.gz ZKUNERBCKHAQBG-QFIPXVFZSA-N 0 0 434.540 2.534 10 0 IFAERN COc1ccc(NC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c(OC)c1 ZINC000020562995 524532760 /nfs/dbraw/zinc/53/27/60/524532760.db2.gz HEYWOSUJKTYDLN-UHFFFAOYSA-N 0 0 433.468 2.855 10 0 IFAERN Cc1ccc(Cn2c3ccccc3n(CCC(=O)NCCc3ccco3)c(=O)c2=O)cc1 ZINC000033106774 524768447 /nfs/dbraw/zinc/76/84/47/524768447.db2.gz LXRNNIVXSULWLO-UHFFFAOYSA-N 0 0 431.492 2.862 10 0 IFAERN COc1ccc(OC[C@H]2CN(C(=O)Cc3ccc(OC)c(OC)c3OC)CCO2)cc1 ZINC000022641146 524973054 /nfs/dbraw/zinc/97/30/54/524973054.db2.gz NTGVTEDOKVTRNG-LJQANCHMSA-N 0 0 431.485 2.570 10 0 IFAERN COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C(C)C)[C@@H](c3cccc(OC)c3)C2)cc1 ZINC000036060921 525048166 /nfs/dbraw/zinc/04/81/66/525048166.db2.gz OHYSEESWZLLLCU-YADHBBJMSA-N 0 0 446.569 2.975 10 0 IFAERN Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c(Br)c1 ZINC000012469319 525201389 /nfs/dbraw/zinc/20/13/89/525201389.db2.gz YSVMVPZOEQDCJA-GFCCVEGCSA-N 0 0 427.324 2.520 10 0 IFAERN O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000021117196 526430440 /nfs/dbraw/zinc/43/04/40/526430440.db2.gz UNUQRTYKHNKCTH-UHFFFAOYSA-N 0 0 440.931 2.862 10 0 IFAERN O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)[C@H]1CC(=O)OC13CCCCC3)CC2 ZINC000012210050 526433109 /nfs/dbraw/zinc/43/31/09/526433109.db2.gz GGWUQCHUFGSGBI-WOJBJXKFSA-N 0 0 439.556 2.635 10 0 IFAERN O=C(NC[C@@H]1CCCO1)c1cccnc1N1CCN(C(=O)c2c(F)cccc2Cl)CC1 ZINC000022660931 526521678 /nfs/dbraw/zinc/52/16/78/526521678.db2.gz OLVGQENNBMHBRW-HNNXBMFYSA-N 0 0 446.910 2.745 10 0 IFAERN O=C(CC[C@]1(Cc2ccccc2)CCC(=O)N1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000012280054 526576599 /nfs/dbraw/zinc/57/65/99/526576599.db2.gz YAIVHCHOFZZNEY-VWLOTQADSA-N 0 0 437.515 2.668 10 0 IFAERN O=C(NCc1ccccc1)[C@H](CS(=O)(=O)Cc1ccccc1)N1Cc2ccccc2C1=O ZINC000020531518 526736210 /nfs/dbraw/zinc/73/62/10/526736210.db2.gz IWHNYYZLMNZRLV-QHCPKHFHSA-N 0 0 448.544 2.942 10 0 IFAERN O=C(Nc1ccc(Br)cc1F)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1 ZINC000035507691 527158753 /nfs/dbraw/zinc/15/87/53/527158753.db2.gz JZZZDRLHDCLHAB-HNNXBMFYSA-N 0 0 441.278 2.907 10 0 IFAERN O=C(Nc1ccc(Cl)cc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NC3CC3)C2)s1 ZINC000033263559 527181923 /nfs/dbraw/zinc/18/19/23/527181923.db2.gz XSWRDNHEBZXCIS-NSHDSACASA-N 0 0 433.921 2.575 10 0 IFAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCc1ccccc1)NC1CCCCC1 ZINC000035479981 527422175 /nfs/dbraw/zinc/42/21/75/527422175.db2.gz IQHPLVJOTSSLHI-UHFFFAOYSA-N 0 0 445.523 2.503 10 0 IFAERN CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(c3nc(C)c4ccc(OC)cc4n3)C2)CC1 ZINC000011784170 535601637 /nfs/dbraw/zinc/60/16/37/535601637.db2.gz KSYJHLLPFSHZCC-SFHVURJKSA-N 0 0 440.544 2.965 10 0 IFAERN Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c(C)c1 ZINC000003009702 556155481 /nfs/dbraw/zinc/15/54/81/556155481.db2.gz PNXYPMXPIBFPBT-UHFFFAOYSA-N 0 0 425.466 2.899 10 0 IFAERN CCOC(=O)C1CCN(C(=O)CC[C@]2(Cc3ccc(F)c(OC)c3)CCC(=O)N2)CC1 ZINC000011815069 556358441 /nfs/dbraw/zinc/35/84/41/556358441.db2.gz MLSIELNKSNQIMU-QHCPKHFHSA-N 0 0 434.508 2.608 10 0 IFAERN O=C(CN(CC1CC1)C(=O)c1ccco1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 ZINC000036069338 556592269 /nfs/dbraw/zinc/59/22/69/556592269.db2.gz KXZVSHHZSRWASJ-UHFFFAOYSA-N 0 0 445.523 2.938 10 0 IFAERN CCOC(=O)c1noc2nc(C)n([C@@H](CC)C(=O)Nc3ccc(OCC)cc3)c(=O)c21 ZINC000033059570 556815963 /nfs/dbraw/zinc/81/59/63/556815963.db2.gz KNEYTGGJLHNKPV-HNNXBMFYSA-N 0 0 428.445 2.858 10 0 IFAERN CCOC(=O)c1ccn(-c2cccc(NC(=O)C3CCN(Cc4nccn4C)CC3)c2)n1 ZINC000048290100 557054765 /nfs/dbraw/zinc/05/47/65/557054765.db2.gz ONJGSRQKPRQRDW-UHFFFAOYSA-N 0 0 436.516 2.633 10 0 IFAERN COc1ccc(S(=O)(=O)N2C[C@@H](c3cccc(OC)c3)[C@H](C(=O)N(C)C(C)C)C2)cc1 ZINC000104958175 557469548 /nfs/dbraw/zinc/46/95/48/557469548.db2.gz OHYSEESWZLLLCU-FCHUYYIVSA-N 0 0 446.569 2.975 10 0 IFAERN Cc1ccc(N(C(=O)C[C@@H]2NC(=O)NC2=O)C2(C(=O)NC3CCCC3)CCCCC2)cc1 ZINC000004101106 562941881 /nfs/dbraw/zinc/94/18/81/562941881.db2.gz NCVNWGFUZUXLCY-IBGZPJMESA-N 0 0 440.544 2.688 10 0 IFAERN COc1cc2c(c(OC(C)=O)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000005641916 562944455 /nfs/dbraw/zinc/94/44/55/562944455.db2.gz SBVUNOWUVKHHCM-KRWDZBQOSA-N 0 0 427.453 2.788 10 0 IFAERN O=C(CSc1nc(-c2ccncc2)nn1CC(=O)N1CCCCC1)NC1CCCC1 ZINC000006551851 562947253 /nfs/dbraw/zinc/94/72/53/562947253.db2.gz AOWPDGDENBARMQ-UHFFFAOYSA-N 0 0 428.562 2.504 10 0 IFAERN Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCCOC(C)C)cc1CC2 ZINC000006893740 562948481 /nfs/dbraw/zinc/94/84/81/562948481.db2.gz NWHZBRKUZMSSKO-UHFFFAOYSA-N 0 0 428.533 2.717 10 0 IFAERN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000008277388 562949143 /nfs/dbraw/zinc/94/91/43/562949143.db2.gz YSMFKIXDOSQSIF-YWZLYKJASA-N 0 0 426.513 2.709 10 0 IFAERN COc1ccc(Cn2c(CO)cnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000008609809 562957937 /nfs/dbraw/zinc/95/79/37/562957937.db2.gz BIKDTUCQAOMJTL-UHFFFAOYSA-N 0 0 441.509 2.934 10 0 IFAERN CN(Cc1nccn1C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000011935258 562979908 /nfs/dbraw/zinc/97/99/08/562979908.db2.gz KHZSMXCVJGJEQM-QFIPXVFZSA-N 0 0 447.539 2.562 10 0 IFAERN CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)CCO2 ZINC000012022889 562980335 /nfs/dbraw/zinc/98/03/35/562980335.db2.gz KFOGWBOIUGXXBV-OAQYLSRUSA-N 0 0 439.556 2.809 10 0 IFAERN CCCn1c2nc(/C=C/c3cc(OC)c(OC)cc3OC)n(C)c2c(=O)n(CCC)c1=O ZINC000013827021 563010584 /nfs/dbraw/zinc/01/05/84/563010584.db2.gz PXDSJJXIKQJRHR-MDZDMXLPSA-N 0 0 442.516 2.913 10 0 IFAERN Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)NCc3ccccc3)c(=O)[nH]c12 ZINC000019236490 563022541 /nfs/dbraw/zinc/02/25/41/563022541.db2.gz YKZSARGPJCNQGK-UHFFFAOYSA-N 0 0 434.540 2.881 10 0 IFAERN CN(C)S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(I)cc2)cc1 ZINC000027419605 563042077 /nfs/dbraw/zinc/04/20/77/563042077.db2.gz ASIOXKMKAWUOST-UHFFFAOYSA-N 0 0 445.282 2.762 10 0 IFAERN COc1ccc2c(c1)c(CC(=O)OC[C@@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028222735 563051678 /nfs/dbraw/zinc/05/16/78/563051678.db2.gz AXVIECLQBNZXKG-INIZCTEOSA-N 0 0 431.872 2.739 10 0 IFAERN O=C(Nc1ccc(C(=O)NCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000049068314 563137514 /nfs/dbraw/zinc/13/75/14/563137514.db2.gz SWNZUUXUGRYACL-UHFFFAOYSA-N 0 0 426.561 2.839 10 0 IFAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F ZINC000072181235 563167131 /nfs/dbraw/zinc/16/71/31/563167131.db2.gz PFHJLTOLXWXCJH-UHFFFAOYSA-N 0 0 425.417 2.649 10 0 in-vitro IFAERN O=S(=O)(c1ccc(Cl)s1)N1CCN=C1N1CCN(c2ccccc2F)CC1 ZINC000064929795 568988261 /nfs/dbraw/zinc/98/82/61/568988261.db2.gz UGCDIEIQBZYGPL-UHFFFAOYSA-N 0 0 428.942 2.723 10 0 IFAERN O=NN(C[C@H](O)[C@H]1CCc2cc(F)ccc2O1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1 ZINC000077311874 569293553 /nfs/dbraw/zinc/29/35/53/569293553.db2.gz TXDRIMZKXCWKRC-YHDSQAASSA-N 0 0 434.439 2.757 10 0 in-vitro IFAERN CCO[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OCOC(=O)OC(C)C ZINC000077311474 569293560 /nfs/dbraw/zinc/29/35/60/569293560.db2.gz JBEJTHIFJKPVQX-XETJZTBLSA-N 0 0 431.386 2.536 10 0 in-vitro IFAERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N(C)CCCc1nc2ccccc2[nH]1 ZINC000328606966 569318350 /nfs/dbraw/zinc/31/83/50/569318350.db2.gz UHMXXSBRQIADMN-JTSKRJEESA-N 0 0 425.533 2.965 10 0 IFAERN CN(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000020281682 569358730 /nfs/dbraw/zinc/35/87/30/569358730.db2.gz FDGAKZHNLUVQSI-UHFFFAOYSA-N 0 0 441.431 2.849 10 0 IFAERN Cn1c2ccc(S(=O)(=O)n3nc4c5c3cccc5C(=O)c3ccccc3-4)cc2oc1=O ZINC000008870465 569480615 /nfs/dbraw/zinc/48/06/15/569480615.db2.gz WACVFWHXNXBHQC-UHFFFAOYSA-N 0 0 431.429 2.930 10 0 IFAERN COc1ccccc1Cn1c(C(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)cc2ccsc21 ZINC000040382864 569500829 /nfs/dbraw/zinc/50/08/29/569500829.db2.gz CYRLKMWXZKLAIE-HNNXBMFYSA-N 0 0 447.582 2.866 10 0 IFAERN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000299872544 569587304 /nfs/dbraw/zinc/58/73/04/569587304.db2.gz VOVIALXJUBGFJZ-PJFRUQBRSA-N 0 0 430.541 2.717 10 0 IFAERN CC(=O)Oc1ccc2cc(C(=O)c3cc4ccc(OC(C)=O)cc4oc3=O)c(=O)oc2c1 ZINC000040321606 569588103 /nfs/dbraw/zinc/58/81/03/569588103.db2.gz TYJKIEGXKNWFJY-UHFFFAOYSA-N 0 0 434.356 2.981 10 0 IFAERN CC[C@H]1CN(C(=O)Nc2cccc(OC)c2)CC[C@H]1CC(=O)N1CCC(C(N)=O)CC1 ZINC000005415440 291342734 /nfs/dbraw/zinc/34/27/34/291342734.db2.gz VJFDUSUAXROBRF-WMZOPIPTSA-N 0 0 430.549 2.689 10 0 IFAERN O=C(COc1ccccc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)ccc(NC(=O)c3ccco3)c12 ZINC000008300323 291350443 /nfs/dbraw/zinc/35/04/43/291350443.db2.gz CGHGHBOSWUOURY-DLBZAZTESA-N 0 0 433.464 2.718 10 0 IFAERN C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@@H](C)[NH2+]1 ZINC000032051948 132226406 /nfs/dbraw/zinc/22/64/06/132226406.db2.gz BCZKYBWWGIIFRH-GHMZBOCLSA-N 0 0 432.402 2.688 10 0 IFAERN O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)N1CCCc2ccccc21 ZINC000009440295 132317838 /nfs/dbraw/zinc/31/78/38/132317838.db2.gz YXGXBMGJKYWGQP-UHFFFAOYSA-N 0 0 434.901 2.814 10 0 IFAERN CN(CC(=O)N1CCN(c2ccccc2F)CC1)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000009503246 132319701 /nfs/dbraw/zinc/31/97/01/132319701.db2.gz NGIHZQNMVKSGNC-UHFFFAOYSA-N 0 0 432.883 2.595 10 0 IFAERN CCCC(=O)N(c1ccc2c(c1)c(C(C)=O)c(C)n2S(=O)(=O)CC)S(=O)(=O)CC ZINC000012275469 519862238 /nfs/dbraw/zinc/86/22/38/519862238.db2.gz IBHCLJUIPODBPG-UHFFFAOYSA-N 0 0 442.559 2.833 10 0 IFAERN CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nonc2C)C3=O)C1 ZINC000012470121 520390608 /nfs/dbraw/zinc/39/06/08/520390608.db2.gz HLZQKVDRELTXMM-MRXNPFEDSA-N 0 0 439.516 2.649 10 0 IFAERN CCOC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCC1)N(c1ccc(F)cc1F)C2=O ZINC000021879009 521455468 /nfs/dbraw/zinc/45/54/68/521455468.db2.gz LMWWODZQCKCJPL-JOCHJYFZSA-N 0 0 446.454 2.816 10 0 IFAERN CCCn1c2nnc(SC[C@H](O)COc3ccc(OC)cc3)n2c2ccccc2c1=O ZINC000012558070 521641932 /nfs/dbraw/zinc/64/19/32/521641932.db2.gz GEOQGDQORYJTLF-OAHLLOKOSA-N 0 0 440.525 2.995 10 0 IFAERN CCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)[C@](C)(C(=O)NC2CCCCC2)C1 ZINC000020928395 521659729 /nfs/dbraw/zinc/65/97/29/521659729.db2.gz YIDPERJYMANYSF-QFIPXVFZSA-N 0 0 435.590 2.509 10 0 IFAERN CNC(=O)c1cn(CCC(C)C)cc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c1=O ZINC000012152693 521925733 /nfs/dbraw/zinc/92/57/33/521925733.db2.gz SANMDHMHULSVRE-UHFFFAOYSA-N 0 0 438.572 2.833 10 0 IFAERN COC(=O)c1ncn2c1C(=O)N(CCc1ccccc1)[C@@](C)(C(=O)NC1CCCCC1)C2 ZINC000021873008 522392483 /nfs/dbraw/zinc/39/24/83/522392483.db2.gz MIBKOZGZWXXBAM-XMMPIXPASA-N 0 0 438.528 2.576 10 0 IFAERN COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3cccc(OC)c3)[nH]c2=O)cc1 ZINC000022720552 523249506 /nfs/dbraw/zinc/24/95/06/523249506.db2.gz ORSLQFUCQOMDOF-UHFFFAOYSA-N 0 0 438.469 2.640 10 0 IFAERN COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1sc(NC(=O)C2CC2)cc1C ZINC000012850825 523776636 /nfs/dbraw/zinc/77/66/36/523776636.db2.gz CPDVGMKNTJJPTM-UHFFFAOYSA-N 0 0 440.525 2.930 10 0 IFAERN COCCNC(=O)[C@]1(C)Cn2c(cc3ccsc32)C(=O)N1Cc1ccccc1OC ZINC000035405803 523921744 /nfs/dbraw/zinc/92/17/44/523921744.db2.gz DAWFDQZXRYFBAP-QFIPXVFZSA-N 0 0 427.526 2.889 10 0 IFAERN C[C@@H](CCc1ccccc1)NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O ZINC000021628939 524531698 /nfs/dbraw/zinc/53/16/98/524531698.db2.gz IEQNTEULHRKILM-SFHVURJKSA-N 0 0 433.549 2.716 10 0 IFAERN Cc1ccc(N2C[C@H](C(=O)Nc3cc(-n4cnnn4)ccc3N3CCCCC3)CC2=O)cc1 ZINC000021884340 524985194 /nfs/dbraw/zinc/98/51/94/524985194.db2.gz AXWWVHXYYBBIFL-GOSISDBHSA-N 0 0 445.527 2.953 10 0 IFAERN COc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1N1CCN(C(=O)C=C(C)C)CC1 ZINC000022345808 525031450 /nfs/dbraw/zinc/03/14/50/525031450.db2.gz MRNFKNDYCDAUIE-SFHVURJKSA-N 0 0 435.590 2.731 10 0 IFAERN Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1Cl ZINC000020484361 525044540 /nfs/dbraw/zinc/04/45/40/525044540.db2.gz TXFVOAMSVXUIHP-UHFFFAOYSA-N 0 0 447.742 2.647 10 0 IFAERN COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)N(C)CCc1nc3cc(F)ccc3[nH]1)C2 ZINC000012242392 525569350 /nfs/dbraw/zinc/56/93/50/525569350.db2.gz IBIDMDXOSUHESY-HNNXBMFYSA-N 0 0 426.492 2.995 10 0 IFAERN Cc1cc2c(c(C)c1)NC(=O)[C@@H]2CC(=O)N1CCc2c(c(C(=O)NC3CCCC3)nn2C)C1 ZINC000014753991 525589641 /nfs/dbraw/zinc/58/96/41/525589641.db2.gz JDCSZODNUNAMOJ-GOSISDBHSA-N 0 0 449.555 2.720 10 0 IFAERN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H]3C(=O)NC3CC3)cc2)c(C)c1 ZINC000021713162 525598683 /nfs/dbraw/zinc/59/86/83/525598683.db2.gz LGRDWLKEMYCPMS-FQEVSTJZSA-N 0 0 441.553 2.987 10 0 IFAERN Cc1cn2cc(CNC(=O)C[C@H]3C(=O)NCCN3Cc3ccc4ccccc4c3)nc2s1 ZINC000012207935 525947163 /nfs/dbraw/zinc/94/71/63/525947163.db2.gz CJQOLIRRERWJMV-NRFANRHFSA-N 0 0 447.564 2.864 10 0 IFAERN Cc1c[nH]c(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)n1 ZINC000012303041 526000345 /nfs/dbraw/zinc/00/03/45/526000345.db2.gz VWOFJKZHMGHXNU-JOCHJYFZSA-N 0 0 431.540 2.734 10 0 IFAERN Cc1csc(SCC(=O)N2CCC([C@@]3(Cc4ccccc4)NC(=O)NC3=O)CC2)n1 ZINC000020909034 526398134 /nfs/dbraw/zinc/39/81/34/526398134.db2.gz QBJCOOQTRJCFRD-OAQYLSRUSA-N 0 0 444.582 2.603 10 0 IFAERN O=C(NCCn1cnc2cc(C(=O)N3CCCC3)ccc21)Nc1ccc2c(c1)OCCO2 ZINC000021714139 526475527 /nfs/dbraw/zinc/47/55/27/526475527.db2.gz JDSLCLWJHPOKAQ-UHFFFAOYSA-N 0 0 435.484 2.865 10 0 IFAERN Cc1nc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc3ccccc32)sc1C ZINC000020877701 526817529 /nfs/dbraw/zinc/81/75/29/526817529.db2.gz PFBWKRYCZAKGBN-OAQYLSRUSA-N 0 0 436.581 2.963 10 0 IFAERN COc1ccccc1C(=O)N1CCCN([C@@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1 ZINC000065293285 556707139 /nfs/dbraw/zinc/70/71/39/556707139.db2.gz CLLQYBRDJNZVNA-OAQYLSRUSA-N 0 0 425.504 2.783 10 0 IFAERN Cc1ccccc1CNC(=O)c1ccc(CN2CCN(Cc3ccccn3)C(=O)C2=O)cc1 ZINC000065306530 556744995 /nfs/dbraw/zinc/74/49/95/556744995.db2.gz GANKAIIZMJVIDJ-UHFFFAOYSA-N 0 0 442.519 2.691 10 0 IFAERN O=C(CC[C@H]1CCCN(C(=O)C(=O)c2ccccc2)C1)N1CCN(c2ccccn2)CC1 ZINC000071746970 556887549 /nfs/dbraw/zinc/88/75/49/556887549.db2.gz NOGVLXHEGHCYFR-HXUWFJFHSA-N 0 0 434.540 2.632 10 0 IFAERN COC(=O)[C@H]1CC(=O)N(OC)C12CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CC2 ZINC000072164588 557082060 /nfs/dbraw/zinc/08/20/60/557082060.db2.gz WOABENOUKYGZOV-QGZVFWFLSA-N 0 0 434.920 2.706 10 0 IFAERN COc1cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)cc(OC)c1OC ZINC000003417109 562935444 /nfs/dbraw/zinc/93/54/44/562935444.db2.gz QQAJHHPRHZKVNL-HNNXBMFYSA-N 0 0 434.518 2.834 10 0 IFAERN COc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC ZINC000004004829 562940747 /nfs/dbraw/zinc/94/07/47/562940747.db2.gz ZQIHDLBVYOSJPI-UHFFFAOYSA-N 0 0 449.507 2.803 10 0 IFAERN COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000008277409 562949168 /nfs/dbraw/zinc/94/91/68/562949168.db2.gz YSMFKIXDOSQSIF-FOIQADDNSA-N 0 0 426.513 2.709 10 0 IFAERN C[C@@H]1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O ZINC000008931789 562966124 /nfs/dbraw/zinc/96/61/24/562966124.db2.gz PKLFUUMKAXSEMU-GFCCVEGCSA-N 0 0 437.315 2.987 10 0 IFAERN CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc(OC)ccc1OC)CCO2 ZINC000011979184 562980072 /nfs/dbraw/zinc/98/00/72/562980072.db2.gz CHXHJZJWGYHSIL-QFIPXVFZSA-N 0 0 439.556 2.809 10 0 IFAERN NC(=O)[C@@H]1CCCN1Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21 ZINC000012301624 562981047 /nfs/dbraw/zinc/98/10/47/562981047.db2.gz HPWYLAMWKCTXEA-SFHVURJKSA-N 0 0 437.931 2.636 10 0 IFAERN COc1ccccc1N1CCN(CCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000056966182 563143074 /nfs/dbraw/zinc/14/30/74/563143074.db2.gz RQEBRILFCMJWAD-UHFFFAOYSA-N 0 0 425.554 2.949 10 0 IFAERN O=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000064622666 563156606 /nfs/dbraw/zinc/15/66/06/563156606.db2.gz MCXDUIDMMNEJJE-UHFFFAOYSA-N 0 0 438.702 2.929 10 0 IFAERN Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)n1 ZINC000224183019 568915542 /nfs/dbraw/zinc/91/55/42/568915542.db2.gz VQFJWNPZAOXKNP-UHFFFAOYSA-N 0 0 440.525 2.892 10 0 IFAERN O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1CN(C[C@@H](O)Cc2ccccc2)CCO1 ZINC000169679316 568990843 /nfs/dbraw/zinc/99/08/43/568990843.db2.gz UZZJONFKYUBXRD-BJKOFHAPSA-N 0 0 426.532 2.982 10 0 IFAERN COc1ccccc1[C@H]1CC(c2ccccc2F)=NN1C(=O)CN1CCN(C(C)=O)CC1 ZINC000036341408 569079283 /nfs/dbraw/zinc/07/92/83/569079283.db2.gz DPFHJBPNQGQEKT-JOCHJYFZSA-N 0 0 438.503 2.676 10 0 IFAERN COc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)C[C@H](C)S2 ZINC000065077950 569100729 /nfs/dbraw/zinc/10/07/29/569100729.db2.gz RFEDVHKHGDQAFQ-AWEZNQCLSA-N 0 0 448.566 2.998 10 0 IFAERN Cc1nnc(-c2c(C)n(C)c(C)c2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)o1 ZINC000065194138 569114703 /nfs/dbraw/zinc/11/47/03/569114703.db2.gz LWETXRZRLIWZDD-UHFFFAOYSA-N 0 0 429.546 2.820 10 0 IFAERN COc1ccccc1C(=O)N1CCC(c2ccn3ncc(C(=O)N4CCOCC4)c3c2)CC1 ZINC000065315753 569134205 /nfs/dbraw/zinc/13/42/05/569134205.db2.gz RINFNNIYWSJDMM-UHFFFAOYSA-N 0 0 448.523 2.835 10 0 IFAERN CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2noc3ccccc23)CC1 ZINC000013346163 569155281 /nfs/dbraw/zinc/15/52/81/569155281.db2.gz BYIPZHFSWVJWSQ-UHFFFAOYSA-N 0 0 428.514 2.601 10 0 IFAERN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N3CCC[C@@H](C)C3)C(C)C)ccc21 ZINC000009692120 569561061 /nfs/dbraw/zinc/56/10/61/569561061.db2.gz BLVUPKRDRWEPLL-IERDGZPVSA-N 0 0 435.590 2.547 10 0 IFAERN O=C(c1ccccc1F)N1CCc2nc(N3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000037580638 569586890 /nfs/dbraw/zinc/58/68/90/569586890.db2.gz SONWRGZMPPTLAY-UHFFFAOYSA-N 0 0 425.508 2.641 10 0 IFAERN COC(=O)[C@]1(Cc2ccc(O)c(C[C@@H]3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 ZINC000031156485 291344222 /nfs/dbraw/zinc/34/42/22/291344222.db2.gz FWHAYHIGJSFGKO-MHECFPHRSA-N 0 0 440.448 2.798 10 0 IFAERN COc1ccccc1-c1cn2c(n1)CO[C@@H](C[NH2+]Cc1ccc(S(C)(=O)=O)cc1)C2 ZINC000096296298 291347517 /nfs/dbraw/zinc/34/75/17/291347517.db2.gz VFRFLRZNBSOWAM-KRWDZBQOSA-N 0 0 427.526 2.651 10 0 IFAERN COc1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CC3CCCCC3)nn2)cc1 ZINC000005410133 291346964 /nfs/dbraw/zinc/34/69/64/291346964.db2.gz AXLRNOYIFSYXDW-FNAHDJPLSA-N 0 0 441.532 2.939 10 0 IFAERN COc1ccc(S(=O)(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1 ZINC000096269012 193950243 /nfs/dbraw/zinc/95/02/43/193950243.db2.gz LSKAKALZXUUUSN-OAHLLOKOSA-N 0 0 432.420 2.578 10 0 IFAERN Cc1nc(N2CCC[C@H](C(=O)NCc3ccsc3)C2)nc2cc(S(C)(=O)=O)ccc12 ZINC000011789104 132339872 /nfs/dbraw/zinc/33/98/72/132339872.db2.gz DQMBCPNDVKQSOA-INIZCTEOSA-N 0 0 444.582 2.936 10 0 IFAERN C/C=C(\C)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc2OC)CC1 ZINC000022346449 518482685 /nfs/dbraw/zinc/48/26/85/518482685.db2.gz DYEPPGOWTVMNHQ-DHDWSVOFSA-N 0 0 435.590 2.731 10 0 IFAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)NC4CCCC4)ccc2c(=O)n3C)cc1 ZINC000035481600 519319041 /nfs/dbraw/zinc/31/90/41/519319041.db2.gz UNHZXQLUZIUPMH-UHFFFAOYSA-N 0 0 443.507 2.712 10 0 IFAERN CC(=O)N[C@@H](Cc1ccccc1F)C(=O)N1CCO[C@@H](COCc2cccc(C)c2)C1 ZINC000022626709 519687449 /nfs/dbraw/zinc/68/74/49/519687449.db2.gz VUDDUIDEIYQSGT-GGAORHGYSA-N 0 0 428.504 2.626 10 0 IFAERN CCCNC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 ZINC000035682977 519905784 /nfs/dbraw/zinc/90/57/84/519905784.db2.gz XQDCSZLVAFVZPB-MRXNPFEDSA-N 0 0 442.541 2.915 10 0 IFAERN CCNS(=O)(=O)c1cc(-c2cc(C(=O)N3CCc4ccccc4C3)[nH]n2)ccc1OC ZINC000021806418 520048579 /nfs/dbraw/zinc/04/85/79/520048579.db2.gz ZMYDLVOIXGHLQH-UHFFFAOYSA-N 0 0 440.525 2.582 10 0 IFAERN CCOc1ccc(NC(=O)CN2CCN(CC(=O)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000020766833 521060891 /nfs/dbraw/zinc/06/08/91/521060891.db2.gz MONFQIMOODLDQU-UHFFFAOYSA-N 0 0 441.528 2.542 10 0 IFAERN COc1ccc(-c2cc(C(=O)N(CCC(=O)N3CCCC3)C[C@H]3CCCO3)no2)cc1 ZINC000036001397 523093087 /nfs/dbraw/zinc/09/30/87/523093087.db2.gz DHQMHOOOOYBITB-LJQANCHMSA-N 0 0 427.501 2.984 10 0 IFAERN CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3ccc(OC)cc3)cc2)c2cccnc21 ZINC000021153055 523101205 /nfs/dbraw/zinc/10/12/05/523101205.db2.gz KHUJBKKOFHRBQM-UHFFFAOYSA-N 0 0 444.491 2.565 10 0 IFAERN CCn1c2ccccc2nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1=O ZINC000021363595 523283727 /nfs/dbraw/zinc/28/37/27/523283727.db2.gz MMYHXYAUEYGDGC-UHFFFAOYSA-N 0 0 426.904 2.797 10 0 IFAERN COCCCN1C(=O)C[C@](CC(=O)N(C)[C@H](C)c2ccon2)(c2ccccc2Cl)C1=O ZINC000012194460 523287767 /nfs/dbraw/zinc/28/77/67/523287767.db2.gz IWSZJIQAFSLHLI-IVZQSRNASA-N 0 0 447.919 2.971 10 0 IFAERN COc1cccc2c1OCC(=O)N(c1ccc3c(c1)OCCO3)[C@@H]2C(=O)NC1CCCC1 ZINC000021881701 524232021 /nfs/dbraw/zinc/23/20/21/524232021.db2.gz CRTCOOQGLJJSRJ-QFIPXVFZSA-N 0 0 438.480 2.992 10 0 IFAERN COc1ccc(NC(=O)CNC(=O)CN(CC2CC2)C(=O)c2ccccc2Cl)cc1 ZINC000035758344 524498375 /nfs/dbraw/zinc/49/83/75/524498375.db2.gz BPMWNXJGLZJFAL-UHFFFAOYSA-N 0 0 429.904 2.956 10 0 IFAERN COc1ccccc1[C@@]1(CC(=O)N(C)Cc2ccc(-n3cccn3)cc2)CC(=O)N(C)C1=O ZINC000014980223 524766781 /nfs/dbraw/zinc/76/67/81/524766781.db2.gz HPVZLHQBPNOYTE-RUZDIDTESA-N 0 0 446.507 2.556 10 0 IFAERN Cc1c[nH]c(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)n1 ZINC000012433490 526001408 /nfs/dbraw/zinc/00/14/08/526001408.db2.gz JWLQPESQUNBPHW-QFIPXVFZSA-N 0 0 447.539 2.560 10 0 IFAERN COc1cccc(NC(=O)CSc2nnc3[nH]c(=O)c(-c4ccc(F)cc4)nn32)c1 ZINC000022720663 526180957 /nfs/dbraw/zinc/18/09/57/526180957.db2.gz OWIJMYGCPCDXIF-UHFFFAOYSA-N 0 0 426.433 2.770 10 0 IFAERN Cc1nn(CCCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c(=O)c2cc3occc3n21 ZINC000020866607 526279302 /nfs/dbraw/zinc/27/93/02/526279302.db2.gz FWPLIXYMFXUGNR-CQSZACIVSA-N 0 0 436.468 2.979 10 0 IFAERN Cc1nc(C)c(C(=O)N2CCC([C@@]3(Cc4ccccc4F)NC(=O)NC3=O)CC2)s1 ZINC000012034235 526692685 /nfs/dbraw/zinc/69/26/85/526692685.db2.gz BBWOEUBJYXNOPN-OAQYLSRUSA-N 0 0 430.505 2.572 10 0 IFAERN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccccn1 ZINC000012448723 527153754 /nfs/dbraw/zinc/15/37/54/527153754.db2.gz VHOAMLFVCBBBIP-DEOSSOPVSA-N 0 0 444.535 2.923 10 0 IFAERN O=C(NC1CCCC1)C(=O)N(Cc1cccnc1)[C@H](C(=O)NC1CCCC1)c1ccco1 ZINC000012641211 527505654 /nfs/dbraw/zinc/50/56/54/527505654.db2.gz VSQHIXPZZMADHB-NRFANRHFSA-N 0 0 438.528 2.862 10 0 IFAERN CC(C)CCNC(=O)Cn1c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2oc1=O ZINC000006577299 556095538 /nfs/dbraw/zinc/09/55/38/556095538.db2.gz ZFGNVSFWPZEPNW-UHFFFAOYSA-N 0 0 443.525 2.508 10 0 IFAERN CCOC(=O)[C@@H]1[C@@H](c2cccc(Br)c2)[C@H](C(=O)OCC)C(=O)C[C@]1(C)O ZINC000216658436 557150911 /nfs/dbraw/zinc/15/09/11/557150911.db2.gz ILKMPLIRXQSBNA-RCJHGTSTSA-N 0 0 427.291 2.615 10 0 IFAERN COc1cccc(NC(=O)Cn2c3ccccc3nc2SCC(=O)N2CCOCC2)c1 ZINC000004093103 562941670 /nfs/dbraw/zinc/94/16/70/562941670.db2.gz QPSUKLHGDBMHFS-UHFFFAOYSA-N 0 0 440.525 2.635 10 0 IFAERN CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(C)C2 ZINC000012080560 562980815 /nfs/dbraw/zinc/98/08/15/562980815.db2.gz JWCZSDULNYWZMM-UHFFFAOYSA-N 0 0 436.555 2.715 10 0 IFAERN CCCn1c2[nH]c(C=Cc3cc(OC)c(OC)c(OC)c3)nc2c(=O)n(CCC)c1=O ZINC000012405390 562981867 /nfs/dbraw/zinc/98/18/67/562981867.db2.gz WTWPCLLAFIHNPC-CMDGGOBGSA-N 0 0 428.489 2.903 10 0 IFAERN CC(=O)SCC(=O)Oc1ccccc1CC[C@@H]1SCCN1C(=O)CSC(C)=O ZINC000027562031 563044302 /nfs/dbraw/zinc/04/43/02/563044302.db2.gz RYXUXKHCXWOTCG-SFHVURJKSA-N 0 0 441.596 2.986 10 0 IFAERN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000027852010 563047302 /nfs/dbraw/zinc/04/73/02/563047302.db2.gz XWEGJTXMZBKDSX-GOTSBHOMSA-N 0 0 445.519 2.737 10 0 IFAERN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F)N1CCc2c3ccccc3[nH]c2C1 ZINC000055090447 563142326 /nfs/dbraw/zinc/14/23/26/563142326.db2.gz HZPWGXRIQKXVOQ-NRFANRHFSA-N 0 0 438.478 2.722 10 0 IFAERN Ic1cc(I)c(I)[nH]1 ZINC000032011277 568626065 /nfs/dbraw/zinc/62/60/65/568626065.db2.gz JCZABEZDJKVCMY-UHFFFAOYSA-N 0 0 444.779 2.829 10 0 IFAERN Cc1ccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C)c5)n4n3)CC2)cc1 ZINC000025144156 568640629 /nfs/dbraw/zinc/64/06/29/568640629.db2.gz WRNDCUYRFXWLAW-UHFFFAOYSA-N 0 0 448.552 2.919 10 0 IFAERN Cc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)C4CC4)C4CC4)CC3)nn2)cc1 ZINC000036070126 568945550 /nfs/dbraw/zinc/94/55/50/568945550.db2.gz VIZXMBMDJBQBGX-UHFFFAOYSA-N 0 0 433.556 2.892 10 0 IFAERN COc1ccc(-n2nc(N3CCC[C@@H](C(=O)NCc4ccc(F)cc4)C3)ccc2=O)cc1 ZINC000064928284 568987453 /nfs/dbraw/zinc/98/74/53/568987453.db2.gz HNPPMXADPCQNED-GOSISDBHSA-N 0 0 436.487 2.913 10 0 IFAERN O=C(NCc1ccccc1F)c1ccc(CN2CCN(Cc3ccccn3)C(=O)C2=O)cc1 ZINC000065306529 569133388 /nfs/dbraw/zinc/13/33/88/569133388.db2.gz OMJCWAZRXFNACF-UHFFFAOYSA-N 0 0 446.482 2.522 10 0 IFAERN COc1ccccc1[C@H]1SCC(=O)N1CCN1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000037264191 569144105 /nfs/dbraw/zinc/14/41/05/569144105.db2.gz YGEJRSHDGQSTLJ-HSZRJFAPSA-N 0 0 443.544 2.866 10 0 IFAERN C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@@H](C(F)(F)F)CC2 ZINC000253496190 569182837 /nfs/dbraw/zinc/18/28/37/569182837.db2.gz SPDQRCUBFSRAFI-IUODEOHRSA-N 0 0 443.857 2.858 10 0 IFAERN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCCc1cccnc1 ZINC000055197587 569297090 /nfs/dbraw/zinc/29/70/90/569297090.db2.gz LRGKTHPEYJHBSL-IBGZPJMESA-N 0 0 434.462 2.540 10 0 IFAERN Cc1nc2ccccn2c1-c1nnc2sc(CCN3C(=O)c4ccccc4C3=O)nn21 ZINC000227143923 569431619 /nfs/dbraw/zinc/43/16/19/569431619.db2.gz AUAYACYOWLJTMF-UHFFFAOYSA-N 0 0 429.465 2.648 10 0 IFAERN O=C(NCc1ccc2c(c1)OCO2)c1cc2n(n1)CCCN(Cc1cccc(F)c1)C2=O ZINC000035429332 569587701 /nfs/dbraw/zinc/58/77/01/569587701.db2.gz BIEPZQNLNZLLGB-UHFFFAOYSA-N 0 0 436.443 2.727 10 0 IFAERN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2Cn3c(-c4ccc(F)cc4)cnc3CO2)cc1 ZINC000225286149 291340328 /nfs/dbraw/zinc/34/03/28/291340328.db2.gz YPIARKMACOQUDG-SFHVURJKSA-N 0 0 444.488 2.525 10 0 IFAERN O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1)c1cccs1 ZINC000004222170 291350436 /nfs/dbraw/zinc/35/04/36/291350436.db2.gz CLQXZYOVGGXNQY-FZMZJTMJSA-N 0 0 434.315 2.866 10 0 IFAERN CCOC(=O)c1ccc(-n2ncc(N3CCC(C(=O)OCC)CC3)c(Cl)c2=O)cc1 ZINC000002576681 132255053 /nfs/dbraw/zinc/25/50/53/132255053.db2.gz DAGHATPLPZFFDE-UHFFFAOYSA-N 0 0 433.892 2.842 10 0 IFAERN Cc1nc(N2CCC[C@@H](C(=O)NCc3ccsc3)C2)nc2cc(S(C)(=O)=O)ccc12 ZINC000011789103 132339871 /nfs/dbraw/zinc/33/98/71/132339871.db2.gz DQMBCPNDVKQSOA-MRXNPFEDSA-N 0 0 444.582 2.936 10 0 IFAERN CC(C)(C)OC(=O)N[C@@H](C[C@@H](O)CNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C ZINC000022053625 518836769 /nfs/dbraw/zinc/83/67/69/518836769.db2.gz LMUZBCCYFRMNHR-SJORKVTESA-N 0 0 438.521 2.899 10 0 in-vitro IFAERN CC(C)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1 ZINC000020902230 519661103 /nfs/dbraw/zinc/66/11/03/519661103.db2.gz XACNYOKAJFUUPU-INIZCTEOSA-N 0 0 435.590 2.504 10 0 IFAERN CCCCC(=O)Nc1ccc(N2CCC(C(N)=O)CC2)c(S(=O)(=O)N[C@@H](C)CC)c1 ZINC000034919837 519914798 /nfs/dbraw/zinc/91/47/98/519914798.db2.gz AQHCMPHAPBAAQU-HNNXBMFYSA-N 0 0 438.594 2.594 10 0 IFAERN CCCS(=O)(=O)N1CCN(c2nc(CC)nc3c2c(C)nn3-c2ccc(C)cc2)CC1 ZINC000035990412 520528166 /nfs/dbraw/zinc/52/81/66/520528166.db2.gz NJRLVOJHRPOAKQ-UHFFFAOYSA-N 0 0 442.589 2.857 10 0 IFAERN CCOC(=O)[C@H](CC[NH2+][C@@H](CCCCNC(=O)C(F)(F)F)C(=O)[O-])c1ccccc1 ZINC000035566837 521244649 /nfs/dbraw/zinc/24/46/49/521244649.db2.gz URHDLNBYCJJQOO-CVEARBPZSA-N 0 0 432.439 2.615 10 0 IFAERN COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NC3CC3)n2)cc1 ZINC000035683009 523117768 /nfs/dbraw/zinc/11/77/68/523117768.db2.gz WQJVBQWBLVUTHO-MRXNPFEDSA-N 0 0 440.525 2.667 10 0 IFAERN CCn1cc(C(=O)N(CCCN2CCOCC2)Cc2ccco2)c(=O)c2ccc(C)nc21 ZINC000020756790 523326453 /nfs/dbraw/zinc/32/64/53/523326453.db2.gz RAXAIJJXUOQQGL-UHFFFAOYSA-N 0 0 438.528 2.683 10 0 IFAERN CCn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1-c1ccc(OC)cc1F ZINC000034902197 523609572 /nfs/dbraw/zinc/60/95/72/523609572.db2.gz ZKVZTOLRKQHEKQ-UHFFFAOYSA-N 0 0 426.448 2.909 10 0 IFAERN COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NC(=O)c1cccnc1 ZINC000012531644 523891855 /nfs/dbraw/zinc/89/18/55/523891855.db2.gz VBLRWWLBCFPBRU-WJNSRDFLSA-N 0 0 431.577 2.690 10 0 IFAERN C[C@H](CNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)c1ccccc1 ZINC000020981268 524377375 /nfs/dbraw/zinc/37/73/75/524377375.db2.gz BTHBISMKJOGKIJ-QGZVFWFLSA-N 0 0 443.569 2.940 10 0 IFAERN Cc1cccc(CNC(=O)[C@@H]2CCCN(c3nn4c(nc5c(c4=O)CCCC5)s3)C2)c1 ZINC000021663916 524423586 /nfs/dbraw/zinc/42/35/86/524423586.db2.gz ZIMUBISBFFZJQC-QGZVFWFLSA-N 0 0 437.569 2.871 10 0 IFAERN Cc1ccc(CNC(=O)C2CCN(c3nn4c(nc5c(c4=O)CCCC5)s3)CC2)cc1 ZINC000021664110 524496865 /nfs/dbraw/zinc/49/68/65/524496865.db2.gz OZEMAGWBTLKTAO-UHFFFAOYSA-N 0 0 437.569 2.871 10 0 IFAERN COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(C)cc3)C[C@H]2C(=O)N2CCOCC2)c1 ZINC000036045677 524896463 /nfs/dbraw/zinc/89/64/63/524896463.db2.gz ZIVOYHGXYHAVJO-FCHUYYIVSA-N 0 0 438.524 2.727 10 0 IFAERN Cc1ccc(N2C[C@@H](C(=O)Nc3nc(CN4CCOCC4)nc4ccccc43)CC2=O)cc1 ZINC000023935726 524979277 /nfs/dbraw/zinc/97/92/77/524979277.db2.gz VMNAPIZCGRJESS-SFHVURJKSA-N 0 0 445.523 2.762 10 0 IFAERN COc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(C(=O)C=C(C)C)CC1 ZINC000022345804 525029364 /nfs/dbraw/zinc/02/93/64/525029364.db2.gz MRNFKNDYCDAUIE-GOSISDBHSA-N 0 0 435.590 2.731 10 0 IFAERN O=C(NCCc1nnc2n1CCN(C(=O)c1sccc1Cl)CC2)C1CCCCC1 ZINC000012130232 526465363 /nfs/dbraw/zinc/46/53/63/526465363.db2.gz CDWQFSOYDFZVEE-UHFFFAOYSA-N 0 0 435.981 2.931 10 0 IFAERN CCS(=O)(=O)N1CC(=O)N(c2cc(C)ccc2C)[C@@](C)(C(=O)NC2CCCCC2)C1 ZINC000008590731 535656412 /nfs/dbraw/zinc/65/64/12/535656412.db2.gz YIQKDYPMWCQNPF-JOCHJYFZSA-N 0 0 435.590 2.509 10 0 IFAERN CN(c1ccnc(C(=O)N2CCN(c3ccccc3)CC2)c1)S(=O)(=O)c1ccccc1 ZINC000009858632 536300926 /nfs/dbraw/zinc/30/09/26/536300926.db2.gz VJYPCQLPWIAKFQ-UHFFFAOYSA-N 0 0 436.537 2.869 10 0 IFAERN Cc1ccccc1C(=O)N1CCc2nc(N3CCCCC3)nc(N3CCN(C)CC3)c2C1 ZINC000034677008 555795104 /nfs/dbraw/zinc/79/51/04/555795104.db2.gz IMGODGABVGDXOO-UHFFFAOYSA-N 0 0 434.588 2.726 10 0 IFAERN CCc1ccc(-n2c3nnc(SCC(=O)N4CCOCC4)n3c3ccccc3c2=O)cc1 ZINC000003280412 555913262 /nfs/dbraw/zinc/91/32/62/555913262.db2.gz IVTWAICKQQNBAP-UHFFFAOYSA-N 0 0 449.536 2.547 10 0 IFAERN COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccccn1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733616 556008958 /nfs/dbraw/zinc/00/89/58/556008958.db2.gz YMVKGZLQDHTBMK-YADHBBJMSA-N 0 0 432.480 2.721 10 0 IFAERN COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccccn1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733613 556008962 /nfs/dbraw/zinc/00/89/62/556008962.db2.gz YMVKGZLQDHTBMK-FGZHOGPDSA-N 0 0 432.480 2.721 10 0 IFAERN O=C(NCCO)[C@@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 ZINC000011840619 556364775 /nfs/dbraw/zinc/36/47/75/556364775.db2.gz MDPOQFKLRCXRQH-QGZVFWFLSA-N 0 0 427.545 2.720 10 0 IFAERN CC1CCN(c2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3C)CC1 ZINC000065257076 556507564 /nfs/dbraw/zinc/50/75/64/556507564.db2.gz XDXBLUNLMZNWSI-UHFFFAOYSA-N 0 0 437.523 2.701 10 0 IFAERN CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)C[C@@H](C(=O)OC)c1ccccc1 ZINC000225698458 557765947 /nfs/dbraw/zinc/76/59/47/557765947.db2.gz GJQJQKITBMRYQH-QGZVFWFLSA-N 0 0 434.514 2.994 10 0 IFAERN Cc1cc2ccccc2c(=O)n1CC(=O)NCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000003620318 557850216 /nfs/dbraw/zinc/85/02/16/557850216.db2.gz HCFIPQMJVHSZAN-UHFFFAOYSA-N 0 0 431.536 2.907 10 0 IFAERN COc1ccc(CN2C[C@H]3CN(Cc4cc(OC)c(OC)c(OC)c4)CCN3C2=O)cc1 ZINC000096269130 560054132 /nfs/dbraw/zinc/05/41/32/560054132.db2.gz XZIZOXKUCDVEDJ-LJQANCHMSA-N 0 0 441.528 2.843 10 0 IFAERN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc(C)cn1)c1ccc(C)cc1 ZINC000004057440 562941371 /nfs/dbraw/zinc/94/13/71/562941371.db2.gz KOBBFLXGIPAZKY-UHFFFAOYSA-N 0 0 427.530 2.883 10 0 IFAERN COC(=O)C1=C(c2ccc3c(c2)OCO3)O[C@H](c2ccc3c(c2)OCO3)[C@H]1COC(C)=O ZINC000005811249 562944759 /nfs/dbraw/zinc/94/47/59/562944759.db2.gz VYVAEGWNVJHSFQ-YCRPNKLZSA-N 0 0 440.404 2.979 10 0 IFAERN Cc1cc(C)c(NC(=O)C[S@](=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1 ZINC000008582786 562949695 /nfs/dbraw/zinc/94/96/95/562949695.db2.gz YLRRLGOVCRYBIR-WJOKGBTCSA-N 0 0 445.560 2.787 10 0 IFAERN CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc(OC)ccc1OC)CCO2 ZINC000011979189 562980024 /nfs/dbraw/zinc/98/00/24/562980024.db2.gz CHXHJZJWGYHSIL-JOCHJYFZSA-N 0 0 439.556 2.809 10 0 IFAERN COc1cc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O ZINC000013451941 562987470 /nfs/dbraw/zinc/98/74/70/562987470.db2.gz CHEMZHJQHCVLFI-MKICQXMISA-N 0 0 440.496 2.854 10 0 endogenous,in-man IFAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2OC)CN1Cc1ccc(C)cc1C ZINC000014995736 563017472 /nfs/dbraw/zinc/01/74/72/563017472.db2.gz RYDHLQIYOJTOPO-NQIIRXRSSA-N 0 0 426.513 2.867 10 0 IFAERN COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)o2)c(OC)c1 ZINC000015941374 563019422 /nfs/dbraw/zinc/01/94/22/563019422.db2.gz FVCQVYGKQVXRNV-UHFFFAOYSA-N 0 0 437.861 2.820 10 0 IFAERN CN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1 ZINC000019862659 563023248 /nfs/dbraw/zinc/02/32/48/563023248.db2.gz OKWPNODGKOTLAT-UHFFFAOYSA-N 0 0 425.558 2.648 10 0 IFAERN CCc1nn([C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)c2cc3occc3n21 ZINC000020416748 563024864 /nfs/dbraw/zinc/02/48/64/563024864.db2.gz JXSGNDWADNFDPJ-QGZVFWFLSA-N 0 0 433.512 2.710 10 0 IFAERN CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(OC)cc2)nnc1-c1ccco1 ZINC000024714967 563027319 /nfs/dbraw/zinc/02/73/19/563027319.db2.gz LPILDZBKXLIWCD-UHFFFAOYSA-N 0 0 429.502 2.756 10 0 IFAERN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1 ZINC000035902143 563090324 /nfs/dbraw/zinc/09/03/24/563090324.db2.gz INPIJMMJIYSUTN-INIZCTEOSA-N 0 0 436.459 2.536 10 0 IFAERN CCOCCCN(CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2)C(=O)N(C)C ZINC000035767658 568919890 /nfs/dbraw/zinc/91/98/90/568919890.db2.gz VBOPDCVQTRMKFL-UHFFFAOYSA-N 0 0 445.516 2.947 10 0 IFAERN Cc1nc2c(c(N3C[C@H](C)O[C@@H](C)C3)n1)CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC2 ZINC000035829320 568927953 /nfs/dbraw/zinc/92/79/53/568927953.db2.gz PYSFLOQQIIQWIL-MYNUTGAYSA-N 0 0 437.500 2.905 10 0 IFAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NCc3ccccc3Cl)cc2C[C@@H]1C ZINC000009396834 569176266 /nfs/dbraw/zinc/17/62/66/569176266.db2.gz IAWYTVPFDUCMBN-AWEZNQCLSA-N 0 0 449.960 2.574 10 0 IFAERN CCC[NH2+]C[C@@H](COc1ccc(O)cc1C(=O)CCc1ccccc1)OS(=O)(=O)[O-] ZINC000077300897 569293400 /nfs/dbraw/zinc/29/34/00/569293400.db2.gz UUVDTMZGLJHIMA-SFHVURJKSA-N 0 0 437.514 2.774 10 0 in-vitro IFAERN O=NN(C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1 ZINC000077311877 569293509 /nfs/dbraw/zinc/29/35/09/569293509.db2.gz TXDRIMZKXCWKRC-GPHNJDIKSA-N 0 0 434.439 2.757 10 0 in-vitro IFAERN COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000027914331 569403612 /nfs/dbraw/zinc/40/36/12/569403612.db2.gz BOKKAUZFGHVRDZ-UHFFFAOYSA-N 0 0 448.541 2.920 10 0 IFAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(Cl)cc3)cc2C[C@@H]1C ZINC000009396832 569529211 /nfs/dbraw/zinc/52/92/11/569529211.db2.gz RYKRBBIKYJNBQS-ZDUSSCGKSA-N 0 0 435.933 2.897 10 0 IFAERN COc1ccc(CNC(=O)c2snc3c2ncn(Cc2ccccc2)c3=O)c(OC)c1 ZINC000033129913 569587337 /nfs/dbraw/zinc/58/73/37/569587337.db2.gz AWQIEGJCGAFUDU-UHFFFAOYSA-N 0 0 436.493 2.849 10 0 IFAERN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 ZINC000038189427 569588131 /nfs/dbraw/zinc/58/81/31/569588131.db2.gz VOVIALXJUBGFJZ-TZZNAAMQSA-N 0 0 430.541 2.717 10 0 IFAERN O=C1CN(Cc2nc3cc(Cl)ccc3c(N3CCOCC3)n2)CCN1c1ccccc1 ZINC000055074382 193934449 /nfs/dbraw/zinc/93/44/49/193934449.db2.gz DDTZLLHTIYRQDZ-UHFFFAOYSA-N 0 0 437.931 2.969 10 0 IFAERN C/C=C(\C)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc2OC)CC1 ZINC000022346444 518483187 /nfs/dbraw/zinc/48/31/87/518483187.db2.gz DYEPPGOWTVMNHQ-PYUWOFODSA-N 0 0 435.590 2.731 10 0 IFAERN CC(=O)CCC(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 ZINC000012098945 519386383 /nfs/dbraw/zinc/38/63/83/519386383.db2.gz PUAMNEBMNVGVNQ-XMMPIXPASA-N 0 0 445.535 2.923 10 0 IFAERN CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)NC[C@H]2OCCc3ccccc32)c1=O ZINC000012470765 519742138 /nfs/dbraw/zinc/74/21/38/519742138.db2.gz IQVWBUJKSDHMDI-OAQYLSRUSA-N 0 0 425.529 2.859 10 0 IFAERN CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)C(=O)[C@H]1CCCCN21 ZINC000035445599 520557564 /nfs/dbraw/zinc/55/75/64/520557564.db2.gz XTEYJSGDKVIYFA-HXUWFJFHSA-N 0 0 435.528 2.908 10 0 IFAERN COC(=O)c1ccccc1NC(=O)NCCn1cnc2cc(C(=O)N3CCCC3)ccc21 ZINC000021714124 522279108 /nfs/dbraw/zinc/27/91/08/522279108.db2.gz HAOJSQPQGMRHDC-UHFFFAOYSA-N 0 0 435.484 2.881 10 0 IFAERN COc1cc(CN(Cc2cccnc2)C(=O)Cn2nccc2C)ccc1O[C@@H]1CCOC1 ZINC000012454764 522361387 /nfs/dbraw/zinc/36/13/87/522361387.db2.gz LDMUOQXFLPAYSD-OAQYLSRUSA-N 0 0 436.512 2.992 10 0 IFAERN COC(=O)c1ncn2c1C(=O)N(CCc1ccccc1)[C@](C)(C(=O)NC1CCCCC1)C2 ZINC000021873005 522391978 /nfs/dbraw/zinc/39/19/78/522391978.db2.gz MIBKOZGZWXXBAM-DEOSSOPVSA-N 0 0 438.528 2.576 10 0 IFAERN COC(=O)c1ncn2c1C(=O)N(c1ccccc1C)[C@@](C)(C(=O)NCc1ccccc1)C2 ZINC000021926257 522395562 /nfs/dbraw/zinc/39/55/62/522395562.db2.gz JGJHAAWARHMJIK-XMMPIXPASA-N 0 0 432.480 2.714 10 0 IFAERN COC(=O)c1ncn2c1C(=O)N(c1ccccc1C)[C@](C)(C(=O)NCc1ccccc1)C2 ZINC000021926251 522396101 /nfs/dbraw/zinc/39/61/01/522396101.db2.gz JGJHAAWARHMJIK-DEOSSOPVSA-N 0 0 432.480 2.714 10 0 IFAERN COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc2)c1 ZINC000034667756 522856468 /nfs/dbraw/zinc/85/64/68/522856468.db2.gz ZPGKERFOFQQAHA-UHFFFAOYSA-N 0 0 436.468 2.907 10 0 IFAERN CCc1ccc(NC(=O)C[C@@H]2Sc3ccc(S(=O)(=O)N(C)C)cc3NC2=O)cc1 ZINC000015774920 523975658 /nfs/dbraw/zinc/97/56/58/523975658.db2.gz HSXSBZFUIWTDSK-SFHVURJKSA-N 0 0 433.555 2.941 10 0 IFAERN Cc1cccc(C)c1-n1c2ncn(CC(=O)C(C)(C)C)c2c(=O)n(C[C@H]2CCCO2)c1=O ZINC000034694263 524242865 /nfs/dbraw/zinc/24/28/65/524242865.db2.gz WVXDWJULJXANRM-QGZVFWFLSA-N 0 0 438.528 2.760 10 0 IFAERN COc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)c4ccccc4)C2)[nH]c3=O)cc1 ZINC000012467638 524265960 /nfs/dbraw/zinc/26/59/60/524265960.db2.gz QETAKCIILWAFLQ-SFHVURJKSA-N 0 0 444.495 2.591 10 0 IFAERN COc1ccccc1CN1CCN(C(=O)[C@@H]2CCc3nc(N4CCCC4)ncc3C2)CC1 ZINC000065289432 524452965 /nfs/dbraw/zinc/45/29/65/524452965.db2.gz MPXZWGHKUHPUFQ-LJQANCHMSA-N 0 0 435.572 2.535 10 0 IFAERN Cc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3C2CC2)cc1 ZINC000036027307 525525460 /nfs/dbraw/zinc/52/54/60/525525460.db2.gz WXQGUPFILNLXJN-QFIPXVFZSA-N 0 0 439.581 2.681 10 0 IFAERN C[C@H](C(=O)NCc1ccc(Cl)cc1)n1c2ccccc2nc(N2CCOCC2)c1=O ZINC000024755535 526077268 /nfs/dbraw/zinc/07/72/68/526077268.db2.gz CQZBJFGFVLZNJX-OAHLLOKOSA-N 0 0 426.904 2.764 10 0 IFAERN CSc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1 ZINC000020994734 526115951 /nfs/dbraw/zinc/11/59/51/526115951.db2.gz ZBMJQKXHDAJJDQ-UHFFFAOYSA-N 0 0 428.539 2.995 10 0 IFAERN Cc1nc(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3ccncc3)C4=O)CC2)cs1 ZINC000014987157 526641232 /nfs/dbraw/zinc/64/12/32/526641232.db2.gz HMKWUTZEEMROQT-UHFFFAOYSA-N 0 0 447.520 2.605 10 0 IFAERN O=C(Cc1cccc(F)c1)N1CCC[C@H]1COc1ccc(C(=O)N2CCOCC2)cc1 ZINC000033310600 527262120 /nfs/dbraw/zinc/26/21/20/527262120.db2.gz ZCAYCSDIYDHQBB-NRFANRHFSA-N 0 0 426.488 2.911 10 0 IFAERN O=C(Cn1ncn2c(cc3cc(F)ccc32)c1=O)NCc1cccc(Br)c1 ZINC000020862967 527426230 /nfs/dbraw/zinc/42/62/30/527426230.db2.gz AEJMRDXVGARDHC-UHFFFAOYSA-N 0 0 429.249 2.867 10 0 IFAERN O=C(NC1CC1)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 ZINC000021706887 527491819 /nfs/dbraw/zinc/49/18/19/527491819.db2.gz OJWFKNPSIAFCTR-INIZCTEOSA-N 0 0 445.516 2.757 10 0 IFAERN COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccccn1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733623 556008843 /nfs/dbraw/zinc/00/88/43/556008843.db2.gz YMVKGZLQDHTBMK-VXKWHMMOSA-N 0 0 432.480 2.721 10 0 IFAERN O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000006577253 556095659 /nfs/dbraw/zinc/09/56/59/556095659.db2.gz KIEHPCOILOVGHH-UHFFFAOYSA-N 0 0 445.585 2.979 10 0 IFAERN COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCC[C@H](C)C2)c2ccccc2c1=O ZINC000009775529 556694520 /nfs/dbraw/zinc/69/45/20/556694520.db2.gz SACRNEIUJFJPTN-KRWDZBQOSA-N 0 0 433.508 2.988 10 0 IFAERN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)N2CCC[C@H](C)C2)C1 ZINC000020356776 557010798 /nfs/dbraw/zinc/01/07/98/557010798.db2.gz BSCSGUDMEFQRHM-GVDBMIGSSA-N 0 0 449.573 2.520 10 0 IFAERN Cc1cc(C)c(NC(=O)C[S@@](=O)CC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1 ZINC000001368368 562921431 /nfs/dbraw/zinc/92/14/31/562921431.db2.gz YLRRLGOVCRYBIR-HKBQPEDESA-N 0 0 445.560 2.787 10 0 IFAERN Cc1cccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)(=O)C3)c1C ZINC000003009563 562931611 /nfs/dbraw/zinc/93/16/11/562931611.db2.gz QGQKJBIJOQVWHW-UHFFFAOYSA-N 0 0 425.466 2.899 10 0 IFAERN COc1ccc(NC(=O)[C@H]2CC(=O)NC(Nc3nc4ccccc4s3)=N2)cc1OC ZINC000003245133 562933241 /nfs/dbraw/zinc/93/32/41/562933241.db2.gz LVRFBXVPCBTYDZ-CYBMUJFWSA-N 0 0 425.470 2.609 10 0 IFAERN COc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2[C@H](C)N2CCCCC2)cc1 ZINC000003393406 562935188 /nfs/dbraw/zinc/93/51/88/562935188.db2.gz VZIQACIQVWVNJZ-KRWDZBQOSA-N 0 0 445.589 2.774 10 0 IFAERN C[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@@H]2CCCO2)c1 ZINC000009463607 562971522 /nfs/dbraw/zinc/97/15/22/562971522.db2.gz PZKJXGJRNJSMGG-KBPBESRZSA-N 0 0 445.379 2.921 10 0 IFAERN CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)CCO2 ZINC000012022882 562980315 /nfs/dbraw/zinc/98/03/15/562980315.db2.gz KFOGWBOIUGXXBV-NRFANRHFSA-N 0 0 439.556 2.809 10 0 IFAERN CCCn1c2[nH]c(C=Cc3cc(OC)c(OC)cc3OC)nc2c(=O)n(CCC)c1=O ZINC000013827019 563010625 /nfs/dbraw/zinc/01/06/25/563010625.db2.gz JJYXOANLHLYJOF-CMDGGOBGSA-N 0 0 428.489 2.903 10 0 IFAERN CCCn1c2[nH]c(C=Cc3ccc(OC)c(OC)c3OC)nc2c(=O)n(CCC)c1=O ZINC000013827015 563010628 /nfs/dbraw/zinc/01/06/28/563010628.db2.gz SDFYKDYAVQRSCN-PKNBQFBNSA-N 0 0 428.489 2.903 10 0 IFAERN COc1ccc(Cc2nc(NC3=NC(=O)N(C)C3=O)n(C)c2Cc2ccc(O)cc2)cc1 ZINC000014611940 563014588 /nfs/dbraw/zinc/01/45/88/563014588.db2.gz REQFUGYVPAQCTH-UHFFFAOYSA-N 0 0 433.468 2.718 10 0 IFAERN CCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1 ZINC000015943146 563019993 /nfs/dbraw/zinc/01/99/93/563019993.db2.gz OIZZXNNRWVEULF-UHFFFAOYSA-N 0 0 445.523 2.957 10 0 IFAERN O=C(CN1CCOCC1)N1CCCc2c3cc(OCc4ccccc4)ccc3oc(=O)c21 ZINC000020035753 563023359 /nfs/dbraw/zinc/02/33/59/563023359.db2.gz KOFJIGALKIKPGU-UHFFFAOYSA-N 0 0 434.492 2.983 10 0 IFAERN C[C@@H]([NH3+])[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000027993775 563049004 /nfs/dbraw/zinc/04/90/04/563049004.db2.gz VMHBXZLMBJVYFA-GHMZBOCLSA-N 0 0 432.402 2.675 10 0 IFAERN Ic1c[nH]c(I)c1I ZINC000039188874 568615252 /nfs/dbraw/zinc/61/52/52/568615252.db2.gz MVKIZMQMOKLIIF-UHFFFAOYSA-N 0 0 444.779 2.829 10 0 IFAERN COC(=O)c1sc2nc(CN3CCN(C=O)CC3)ccc2c1NC(=O)c1ccccc1 ZINC000299782211 568757322 /nfs/dbraw/zinc/75/73/22/568757322.db2.gz WWQWQHMLEGCITJ-UHFFFAOYSA-N 0 0 438.509 2.609 10 0 IFAERN CC(=O)OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077291438 568785056 /nfs/dbraw/zinc/78/50/56/568785056.db2.gz LAILZPSFJJOYLV-BRSBDYLESA-N 0 0 445.255 2.667 10 0 in-vitro IFAERN Cc1cc(CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)nc(N2CCOCC2)n1 ZINC000224231685 568916531 /nfs/dbraw/zinc/91/65/31/568916531.db2.gz RFHLGQOFRZOMBW-UHFFFAOYSA-N 0 0 440.525 2.892 10 0 IFAERN COCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000065170356 569112808 /nfs/dbraw/zinc/11/28/08/569112808.db2.gz VTCZKMHXFIFVQE-JOCHJYFZSA-N 0 0 427.932 2.761 10 0 IFAERN COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1 ZINC000009723428 569184768 /nfs/dbraw/zinc/18/47/68/569184768.db2.gz CAZFKVWLXNTPEB-UHFFFAOYSA-N 0 0 443.525 2.854 10 0 IFAERN Cc1cccc(-n2c(=O)c3ccc(Cl)cc3n([C@@H](C)C(=O)N3CCOCC3)c2=O)c1 ZINC000037423762 569195501 /nfs/dbraw/zinc/19/55/01/569195501.db2.gz BXWCGHQKCVEYLW-HNNXBMFYSA-N 0 0 427.888 2.534 10 0 IFAERN C[C@H](C(=O)NC1CC1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21 ZINC000037511431 569197912 /nfs/dbraw/zinc/19/79/12/569197912.db2.gz DMMJILRNCYWNNN-CYBMUJFWSA-N 0 0 428.872 2.994 10 0 IFAERN COC(=O)N1CC[C@@]23c4c5c(OC)ccc4C[C@@H]1[C@]21CC[C@](OC)([C@@H]3O5)[C@@H](C(C)=O)C1 ZINC000077291838 569293267 /nfs/dbraw/zinc/29/32/67/569293267.db2.gz IVVZNNMLCBSTLU-TZJJEGCPSA-N 0 0 427.497 2.865 10 0 in-vitro IFAERN COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)NC[C@H]3CCCO3)no2)cc1 ZINC000096210159 569386471 /nfs/dbraw/zinc/38/64/71/569386471.db2.gz FXUGEVBTKNODBH-NHCUHLMSSA-N 0 0 449.507 2.987 10 0 IFAERN COc1cc(NC(=O)NCCc2nnc(Cc3ccc(F)cc3)[nH]2)cc(OC)c1OC ZINC000033062606 569584499 /nfs/dbraw/zinc/58/44/99/569584499.db2.gz RRQMYCPANVAQQL-UHFFFAOYSA-N 0 0 429.452 2.925 10 0 IFAERN COc1ccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2cccc(OC)c2)cc1 ZINC000047146154 569587021 /nfs/dbraw/zinc/58/70/21/569587021.db2.gz RYOCVQZYWOYIRS-UHFFFAOYSA-N 0 0 438.509 2.975 10 0 IFAERN O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](n3nnnc3Sc3ccccc3)CO[C@H]12 ZINC000004259266 291351300 /nfs/dbraw/zinc/35/13/00/291351300.db2.gz GKNXNTDTJRAKNA-BSDSXHPESA-N 0 0 425.470 2.780 10 0 IFAERN CC(=O)CCC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 ZINC000012098944 519386376 /nfs/dbraw/zinc/38/63/76/519386376.db2.gz PUAMNEBMNVGVNQ-DEOSSOPVSA-N 0 0 445.535 2.923 10 0 IFAERN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(F)cc(F)c2)CCO3)CC1 ZINC000020599370 519586161 /nfs/dbraw/zinc/58/61/61/519586161.db2.gz UGSBBNSAQKAJCM-UHFFFAOYSA-N 0 0 429.467 2.664 10 0 IFAERN CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)C(=O)[C@@H]1CCCCN21 ZINC000035445601 520557946 /nfs/dbraw/zinc/55/79/46/520557946.db2.gz XTEYJSGDKVIYFA-FQEVSTJZSA-N 0 0 435.528 2.908 10 0 IFAERN CCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(CC)Cc3ccco3)s2)cc1 ZINC000041085556 520920895 /nfs/dbraw/zinc/92/08/95/520920895.db2.gz ICCWQLLGTOHPDF-UHFFFAOYSA-N 0 0 436.515 2.993 10 0 IFAERN CCCn1c2nnc(SC[C@@H](O)COc3ccc(OC)cc3)n2c2ccccc2c1=O ZINC000012558069 521642052 /nfs/dbraw/zinc/64/20/52/521642052.db2.gz GEOQGDQORYJTLF-HNNXBMFYSA-N 0 0 440.525 2.995 10 0 IFAERN CCN1CCN(C(=O)CCN(CCOC)C(=O)c2csc(Nc3ccccc3)n2)CC1 ZINC000036009584 521662416 /nfs/dbraw/zinc/66/24/16/521662416.db2.gz DENWCYHHSGIUGH-UHFFFAOYSA-N 0 0 445.589 2.530 10 0 IFAERN COC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000022054185 521925285 /nfs/dbraw/zinc/92/52/85/521925285.db2.gz AUACEYSPFQLYBF-UHFFFAOYSA-N 0 0 425.388 2.992 10 0 in-vitro IFAERN COc1cc(CO[C@H]2CN(C(=O)c3ccoc3C)CC(=O)N(C(C)C)C2)cc(OC)c1 ZINC000014748454 522501396 /nfs/dbraw/zinc/50/13/96/522501396.db2.gz JRYIKGWBFITZHH-FQEVSTJZSA-N 0 0 430.501 2.883 10 0 IFAERN COCc1c(C(=O)NCCc2ccncc2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012247590 522897741 /nfs/dbraw/zinc/89/77/41/522897741.db2.gz ZCRKBGBTLQNIIZ-UHFFFAOYSA-N 0 0 432.459 2.982 10 0 IFAERN CN(CCc1noc(-c2ccc(C(=O)N3CCOCC3)cc2)n1)C(=O)c1cccs1 ZINC000035257895 522996160 /nfs/dbraw/zinc/99/61/60/522996160.db2.gz BVROZDFTRPGHNO-UHFFFAOYSA-N 0 0 426.498 2.585 10 0 IFAERN CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3ccccc3F)cc2)c2cccnc21 ZINC000021153094 523101088 /nfs/dbraw/zinc/10/10/88/523101088.db2.gz PUYPUAUTNOSMMC-UHFFFAOYSA-N 0 0 432.455 2.696 10 0 IFAERN COCCCN1C(=O)C[C@@](CC(=O)N(C)[C@@H](C)c2ccon2)(c2ccccc2Cl)C1=O ZINC000012194435 523285061 /nfs/dbraw/zinc/28/50/61/523285061.db2.gz IWSZJIQAFSLHLI-NYHFZMIOSA-N 0 0 447.919 2.971 10 0 IFAERN CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc32)n1 ZINC000012518795 523786175 /nfs/dbraw/zinc/78/61/75/523786175.db2.gz YIASFLOEJJPESQ-UHFFFAOYSA-N 0 0 428.496 2.935 10 0 IFAERN COCCNc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc2ccc(Cl)cc21 ZINC000020784792 523965481 /nfs/dbraw/zinc/96/54/81/523965481.db2.gz AMLPCMQGWPCAAT-UHFFFAOYSA-N 0 0 429.908 2.893 10 0 IFAERN COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)Cc3ccn(C)c3)C2)c(OC)c1 ZINC000012710659 524048487 /nfs/dbraw/zinc/04/84/87/524048487.db2.gz XPRUHFJWYQBMFI-GOSISDBHSA-N 0 0 427.545 2.920 10 0 IFAERN COc1ccccc1CNC(=O)[C@@H]1CCCN(c2nnc(N3CCCCC3=O)s2)C1 ZINC000021028068 524474257 /nfs/dbraw/zinc/47/42/57/524474257.db2.gz SXNBCECLSHFTTC-MRXNPFEDSA-N 0 0 429.546 2.596 10 0 IFAERN COc1ccc(NC(=O)CNC(=O)CN(CC2CC2)C(=O)c2cccc(Cl)c2)cc1 ZINC000035758351 524497554 /nfs/dbraw/zinc/49/75/54/524497554.db2.gz GECPUOOSZYEAEI-UHFFFAOYSA-N 0 0 429.904 2.956 10 0 IFAERN Cc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)on1 ZINC000012707366 524722350 /nfs/dbraw/zinc/72/23/50/524722350.db2.gz LJDCPZKZDWEWTK-JOCHJYFZSA-N 0 0 434.496 2.782 10 0 IFAERN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(C)cc3)C[C@@H]2C(=O)N2CCOCC2)c1 ZINC000036045678 524915757 /nfs/dbraw/zinc/91/57/57/524915757.db2.gz ZIVOYHGXYHAVJO-YADHBBJMSA-N 0 0 438.524 2.727 10 0 IFAERN Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)c(Br)c1 ZINC000012469323 525221799 /nfs/dbraw/zinc/22/17/99/525221799.db2.gz YSVMVPZOEQDCJA-LBPRGKRZSA-N 0 0 427.324 2.520 10 0 IFAERN Cc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@H](Cc2ccccc2)C(=O)N3C2CC2)cc1 ZINC000036027306 525524480 /nfs/dbraw/zinc/52/44/80/525524480.db2.gz WXQGUPFILNLXJN-JOCHJYFZSA-N 0 0 439.581 2.681 10 0 IFAERN Cc1c2c(nn1-c1ccccc1)c(N1CCC(C(=O)NC[C@@H]3CCCO3)CC1)nnc2C ZINC000020413766 525937830 /nfs/dbraw/zinc/93/78/30/525937830.db2.gz AKLUKDCYXNENRY-FQEVSTJZSA-N 0 0 434.544 2.944 10 0 IFAERN Cc1nc(CCNC(=O)C[C@H]2C(=O)NCCN2Cc2cccc3ccccc32)sc1C ZINC000020877697 526816642 /nfs/dbraw/zinc/81/66/42/526816642.db2.gz PFBWKRYCZAKGBN-NRFANRHFSA-N 0 0 436.581 2.963 10 0 IFAERN O=S(=O)(c1ccccc1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1 ZINC000033280801 527287507 /nfs/dbraw/zinc/28/75/07/527287507.db2.gz PIOCFYGKTAWDOM-UHFFFAOYSA-N 0 0 433.537 2.927 10 0 IFAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2Cc1ccccc1)c1ccc(F)cc1 ZINC000035480048 527422839 /nfs/dbraw/zinc/42/28/39/527422839.db2.gz UXTLCODRNRNICY-UHFFFAOYSA-N 0 0 428.423 2.881 10 0 IFAERN O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CC[C@H](c2cccc(Cl)c2)C1 ZINC000020906319 527433076 /nfs/dbraw/zinc/43/30/76/527433076.db2.gz FLZDUXWPPLRMBJ-FQEVSTJZSA-N 0 0 436.947 2.901 10 0 IFAERN O=C(/C=C\c1ccc(F)cc1)NCCN1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1 ZINC000034853629 527655164 /nfs/dbraw/zinc/65/51/64/527655164.db2.gz HVTAKYNGHVOQOP-JTAXDKCCSA-N 0 0 425.479 2.952 10 0 IFAERN C[C@H]1CCCN(C(=O)Cn2c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3oc2=O)C1 ZINC000009830778 556311651 /nfs/dbraw/zinc/31/16/51/556311651.db2.gz BSCSGUDMEFQRHM-ULQDDVLXSA-N 0 0 449.573 2.520 10 0 IFAERN COc1cc(/C=N/NC(=O)[C@H](C)N2N=N[C@@H]3C=CC=C[C@@H]32)cc(Br)c1OC ZINC000020311206 556719556 /nfs/dbraw/zinc/71/95/56/556719556.db2.gz GOEXPMWCNIZHNZ-RZLPJTTNSA-N 0 0 434.294 2.851 10 0 IFAERN O=C(c1nn(Cc2ccccc2)c2c1CN(C(=O)c1cccc(F)c1)CC2)N1CCOCC1 ZINC000014532083 557339662 /nfs/dbraw/zinc/33/96/62/557339662.db2.gz PNIQLXIUDYBZSK-UHFFFAOYSA-N 0 0 448.498 2.741 10 0 IFAERN Cc1c2cc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)ccc2oc1C(=O)N1CCN(C)CC1 ZINC000002459794 562928006 /nfs/dbraw/zinc/92/80/06/562928006.db2.gz IXUTVBUYTJYKMF-IYBDPMFKSA-N 0 0 433.574 2.795 10 0 IFAERN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000003977887 562940265 /nfs/dbraw/zinc/94/02/65/562940265.db2.gz VOVIALXJUBGFJZ-CDFIGLQGSA-N 0 0 430.541 2.717 10 0 IFAERN COC(=O)c1c(Oc2nc(OC)cc(OC)n2)cccc1Oc1nc(OC)cc(OC)n1 ZINC000008399020 562949325 /nfs/dbraw/zinc/94/93/25/562949325.db2.gz CBPZRWKIBWWQRN-UHFFFAOYSA-N 0 0 444.400 2.672 10 0 IFAERN O=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCc2ccccc2C1 ZINC000008661383 562960354 /nfs/dbraw/zinc/96/03/54/562960354.db2.gz OTPJGOMJWYZKOP-UHFFFAOYSA-N 0 0 429.361 2.764 10 0 IFAERN NS(=O)(=O)c1ccc(CCNc2nccn(-c3cccc(C(F)(F)F)c3)c2=O)cc1 ZINC000008831201 562964931 /nfs/dbraw/zinc/96/49/31/562964931.db2.gz SQZPGFLPVIJJFW-UHFFFAOYSA-N 0 0 438.431 2.553 10 0 IFAERN C[C@H]1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O ZINC000008931791 562966159 /nfs/dbraw/zinc/96/61/59/562966159.db2.gz PKLFUUMKAXSEMU-LBPRGKRZSA-N 0 0 437.315 2.987 10 0 IFAERN COCCCn1c2nnc(CCCC(=O)N(C)Cc3ccco3)n2c2ccsc2c1=O ZINC000009939403 562977780 /nfs/dbraw/zinc/97/77/80/562977780.db2.gz AMUVLSDWUXBUES-UHFFFAOYSA-N 0 0 443.529 2.717 10 0 IFAERN COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)c1 ZINC000013930157 563014012 /nfs/dbraw/zinc/01/40/12/563014012.db2.gz NXIGUCUEKWUOQX-JOCHJYFZSA-N 0 0 441.528 2.934 10 0 IFAERN COc1ccc2c(c1)c(CC(=O)OC[C@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028222741 563051740 /nfs/dbraw/zinc/05/17/40/563051740.db2.gz AXVIECLQBNZXKG-MRXNPFEDSA-N 0 0 431.872 2.739 10 0 IFAERN CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 ZINC000034870184 563088382 /nfs/dbraw/zinc/08/83/82/563088382.db2.gz HHQDGJQQHDKMPG-UHFFFAOYSA-N 0 0 426.454 2.898 10 0 IFAERN C1CN1P1(N2CC2)=NP(N2CC2)(N2CC2)=N[P@](N2CC2)(N2CCCCC2)=N1 ZINC000043664520 563121095 /nfs/dbraw/zinc/12/10/95/563121095.db2.gz JKEKXOUDRMKHFD-UHFFFAOYSA-N 0 0 429.390 2.903 10 0 IFAERN O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1cccs1 ZINC000058136050 563143505 /nfs/dbraw/zinc/14/35/05/563143505.db2.gz RQWZVLYMKHQCFD-FQEVSTJZSA-N 0 0 428.583 2.985 10 0 IFAERN Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Br ZINC000073196279 563169928 /nfs/dbraw/zinc/16/99/28/563169928.db2.gz VGWPPOZAIBGCIA-UHFFFAOYSA-N 0 0 440.729 2.632 10 0 IFAERN CCCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccc(OC)cc3CC4)c2C)CC1 ZINC000064131592 568893430 /nfs/dbraw/zinc/89/34/30/568893430.db2.gz WRQWGJDVVGPJKO-UHFFFAOYSA-N 0 0 446.555 2.913 10 0 IFAERN COc1ccc(C(=O)N2CCN([C@@H](C(=O)NCc3ccco3)C3CCCC3)CC2)cc1 ZINC000036251668 568984081 /nfs/dbraw/zinc/98/40/81/568984081.db2.gz UASVQAMQIWKEQZ-JOCHJYFZSA-N 0 0 425.529 2.921 10 0 IFAERN O=C([O-])c1cc(NC(=O)c2ccccc2)cnc1N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000064978872 569078091 /nfs/dbraw/zinc/07/80/91/569078091.db2.gz BPBUUIYMOGBZET-UHFFFAOYSA-N 0 0 438.528 2.971 10 0 IFAERN Cc1ccc(CNC(=O)c2ccc(CN3CCN(Cc4ccccn4)C(=O)C3=O)cc2)cc1 ZINC000065306535 569133427 /nfs/dbraw/zinc/13/34/27/569133427.db2.gz MBUCBAGFPZFGSS-UHFFFAOYSA-N 0 0 442.519 2.691 10 0 IFAERN O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1 ZINC000504430163 569133916 /nfs/dbraw/zinc/13/39/16/569133916.db2.gz NYNZQNWKBKUAII-KDOFPFPSSA-N 0 0 428.443 2.948 10 0 IFAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(Cl)cc3)cc2C[C@H]1C ZINC000009396831 569529181 /nfs/dbraw/zinc/52/91/81/569529181.db2.gz RYKRBBIKYJNBQS-CYBMUJFWSA-N 0 0 435.933 2.897 10 0 IFAERN O=C(Cc1cccc(F)c1)N1CCC[C@@H]1COc1ccc(C(=O)N2CCOCC2)cc1 ZINC000033310599 569584678 /nfs/dbraw/zinc/58/46/78/569584678.db2.gz ZCAYCSDIYDHQBB-OAQYLSRUSA-N 0 0 426.488 2.911 10 0 IFAERN O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]12)c1cccc(F)c1 ZINC000008297862 291350440 /nfs/dbraw/zinc/35/04/40/291350440.db2.gz GKQZZSKLIAFFQW-HOTGVXAUSA-N 0 0 432.249 2.553 10 0 IFAERN C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C[C@H](C)[NH2+]1 ZINC000032051958 132226414 /nfs/dbraw/zinc/22/64/14/132226414.db2.gz BCZKYBWWGIIFRH-QWRGUYRKSA-N 0 0 432.402 2.688 10 0 IFAERN CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000022060183 518828678 /nfs/dbraw/zinc/82/86/78/518828678.db2.gz SVLNCGHFZLQFOA-BQFCYCMXSA-N 0 0 442.626 2.914 10 0 in-vitro IFAERN CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)NC[C@@H]2OCCc3ccccc32)c1=O ZINC000012470762 519742107 /nfs/dbraw/zinc/74/21/07/519742107.db2.gz IQVWBUJKSDHMDI-NRFANRHFSA-N 0 0 425.529 2.859 10 0 IFAERN CCCCCN(CCC(=O)N1CCN(c2ccccc2OC)CC1)C(=O)c1cnccn1 ZINC000035819609 520162093 /nfs/dbraw/zinc/16/20/93/520162093.db2.gz RETUCQPLUXGREZ-UHFFFAOYSA-N 0 0 439.560 2.857 10 0 IFAERN CCOC(=O)C(C)(Cc1ccc(C(C)(C(=O)OCC)C(=O)OCC)cc1)C(=O)OCC ZINC000022057327 520427314 /nfs/dbraw/zinc/42/73/14/520427314.db2.gz XEZLAQPYROJCSZ-UHFFFAOYSA-N 0 0 436.501 2.746 10 0 in-vitro IFAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(C)c3)c(=O)n2[C@@H]1c1ccc(O)cc1 ZINC000020609321 520490668 /nfs/dbraw/zinc/49/06/68/520490668.db2.gz YTOIQFASMRWDCQ-CNSVBDKNSA-N 0 0 434.517 2.812 10 0 IFAERN COCCn1c(CN2CCc3c4ccccc4[nH]c3C2)cnc1S(=O)(=O)CC1CC1 ZINC000020233912 522066883 /nfs/dbraw/zinc/06/68/83/522066883.db2.gz SXUORDBPLIOFCZ-UHFFFAOYSA-N 0 0 428.558 2.753 10 0 IFAERN CN(C[C@H]1Cc2ccccc2O1)C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1 ZINC000012050523 523148879 /nfs/dbraw/zinc/14/88/79/523148879.db2.gz GVMDZVXZWOYMJM-LJQANCHMSA-N 0 0 431.452 2.910 10 0 IFAERN COc1ccc(-c2nnc(-c3nc4ccccc4c(N[C@@H]4CCS(=O)(=O)C4)n3)o2)cc1 ZINC000035509367 523251609 /nfs/dbraw/zinc/25/16/09/523251609.db2.gz CNXPSLLOFNPFRT-CQSZACIVSA-N 0 0 437.481 2.954 10 0 IFAERN COCCCN1C(=O)C[C@@](CC(=O)N(C)[C@H](C)c2ccon2)(c2ccccc2Cl)C1=O ZINC000012194453 523284198 /nfs/dbraw/zinc/28/41/98/523284198.db2.gz IWSZJIQAFSLHLI-QRQCRPRQSA-N 0 0 447.919 2.971 10 0 IFAERN COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccco1)C(=O)C1CC1 ZINC000035764944 523644432 /nfs/dbraw/zinc/64/44/32/523644432.db2.gz ALIDVLJCGWGUPP-UHFFFAOYSA-N 0 0 444.528 2.753 10 0 IFAERN CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1)c1ccccc1 ZINC000012579867 523834815 /nfs/dbraw/zinc/83/48/15/523834815.db2.gz DLOIRGXETQSALP-SFHVURJKSA-N 0 0 426.502 2.538 10 0 IFAERN COc1ccc(CNC(=O)CC[C@@H]2CCCN(C(=O)Cc3ccn(C)c3)C2)c(OC)c1 ZINC000012710653 524048059 /nfs/dbraw/zinc/04/80/59/524048059.db2.gz XPRUHFJWYQBMFI-SFHVURJKSA-N 0 0 427.545 2.920 10 0 IFAERN Cc1cc(C)cc(NC(=O)CCn2c3ccc(S(=O)(=O)N4CCCC4)cc3[nH]c2=O)c1 ZINC000021925423 524419892 /nfs/dbraw/zinc/41/98/92/524419892.db2.gz YMWNPCHXKYTUJF-UHFFFAOYSA-N 0 0 442.541 2.760 10 0 IFAERN Cc1cc(C)n(C[C@H](C)NC(=O)Cn2cc(NC(=O)CSc3ccccc3)cn2)n1 ZINC000014880889 524533523 /nfs/dbraw/zinc/53/35/23/524533523.db2.gz BBRBJPCHTSUQTK-INIZCTEOSA-N 0 0 426.546 2.632 10 0 IFAERN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3C(=O)NC3CC3)cc2)c(C)c1 ZINC000021713158 525597421 /nfs/dbraw/zinc/59/74/21/525597421.db2.gz LGRDWLKEMYCPMS-HXUWFJFHSA-N 0 0 441.553 2.987 10 0 IFAERN COc1cccc(C(=O)N2CCN(C(=O)[C@@H]3CC(Cc4cccc(F)c4)=NO3)CC2)c1 ZINC000012185702 525802088 /nfs/dbraw/zinc/80/20/88/525802088.db2.gz VZKHGVJNZQIFSX-NRFANRHFSA-N 0 0 425.460 2.506 10 0 IFAERN Cc1ccc(C(=O)N2[C@H](C(=O)NCC(C)C)COC23CCN(C(=O)CC(C)C)CC3)cc1 ZINC000035987708 526141603 /nfs/dbraw/zinc/14/16/03/526141603.db2.gz BXWXGRKHYAPIBG-NRFANRHFSA-N 0 0 443.588 2.973 10 0 IFAERN O=C(NC[C@@H]1CCCO1)c1cccnc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000022647398 526521534 /nfs/dbraw/zinc/52/15/34/526521534.db2.gz YKDKIDRJYZTINJ-SFHVURJKSA-N 0 0 428.920 2.606 10 0 IFAERN O=C(c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1 ZINC000041077465 526793893 /nfs/dbraw/zinc/79/38/93/526793893.db2.gz IEUDEXCPROFXMM-UHFFFAOYSA-N 0 0 449.511 2.915 10 0 IFAERN O=C(c1ccco1)N1CCN(C(=O)[C@H](c2ccccc2)N2Cc3ccccc3C2=O)CC1 ZINC000020531055 526829791 /nfs/dbraw/zinc/82/97/91/526829791.db2.gz GRNHDWAFDPMJNQ-QFIPXVFZSA-N 0 0 429.476 2.961 10 0 IFAERN Cn1c2nnc(CNc3ccc(I)cc3)n2c2ccccc2c1=O ZINC000012562400 527126730 /nfs/dbraw/zinc/12/67/30/527126730.db2.gz IBPFMYGQBSUZPO-UHFFFAOYSA-N 0 0 431.237 2.798 10 0 IFAERN COc1ccc(C(=O)[C@@H]2[C@@H]3[C@@H]4CO[C@@H](O4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c(OC)c1 ZINC000001070334 555620850 /nfs/dbraw/zinc/62/08/50/555620850.db2.gz SENZXLJEQCKYHY-GILRNJKMSA-N 0 0 433.460 2.727 10 0 IFAERN Cn1cccc1CN1CCc2nc(N3CCc4ccccc4C3)nc(N3CCOCC3)c2C1 ZINC000034755462 555900103 /nfs/dbraw/zinc/90/01/03/555900103.db2.gz HZORBEVWOALGHV-UHFFFAOYSA-N 0 0 444.583 2.773 10 0 IFAERN Cc1nonc1[C@H]1CCCN1C(=O)COc1ccc(N(C)Cc2ccc(F)cc2)nn1 ZINC000012040333 556390827 /nfs/dbraw/zinc/39/08/27/556390827.db2.gz GQSPNLHGILGOTB-QGZVFWFLSA-N 0 0 426.452 2.686 10 0 IFAERN Cc1nc(CCNC(=O)CSc2ccc3nnc(-c4cccnc4)n3n2)sc1C ZINC000011980519 556678086 /nfs/dbraw/zinc/67/80/86/556678086.db2.gz MVLPQJDKLMIOHN-UHFFFAOYSA-N 0 0 425.543 2.711 10 0 IFAERN O=S(=O)(N[C@H]1COc2ccc(Br)cc2C1)c1cccc2nsnc21 ZINC000065330375 556833535 /nfs/dbraw/zinc/83/35/35/556833535.db2.gz MVYAXNWMWDOXEM-LLVKDONJSA-N 0 0 426.317 2.736 10 0 IFAERN O=C(C1CCC1)N1CCc2cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc21 ZINC000020209296 556854558 /nfs/dbraw/zinc/85/45/58/556854558.db2.gz QZOQBIQYGIZSPD-UHFFFAOYSA-N 0 0 439.581 2.882 10 0 IFAERN CCOP(=O)(OCC)[C@](NS(=O)(=O)c1ccc(C)cc1)(C(=O)OC)C(F)(F)F ZINC000020175423 556995150 /nfs/dbraw/zinc/99/51/50/556995150.db2.gz ICIQVWRHYVPZSW-CQSZACIVSA-N 0 0 447.368 2.971 10 0 IFAERN CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccccc2)cc1 ZINC000047147356 557517785 /nfs/dbraw/zinc/51/77/85/557517785.db2.gz VEOKVVOLJAVFJV-UHFFFAOYSA-N 0 0 435.509 2.917 10 0 IFAERN CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N(C)C)c3C2=O)ccc1OC ZINC000001487824 562922247 /nfs/dbraw/zinc/92/22/47/562922247.db2.gz BXVGSZRVMMOLBC-QGZVFWFLSA-N 0 0 446.525 2.542 10 0 IFAERN O=C(C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)N1CCc2ccccc2C1 ZINC000003957623 562939984 /nfs/dbraw/zinc/93/99/84/562939984.db2.gz SHEXATQBUQYWJM-UHFFFAOYSA-N 0 0 442.566 2.677 10 0 IFAERN O=C(Nc1ccccn1)[C@@H](NS(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000003958203 562940038 /nfs/dbraw/zinc/94/00/38/562940038.db2.gz DYHIDFWZUJVUIZ-KRWDZBQOSA-N 0 0 425.495 2.745 10 0 aggregator IFAERN CCOCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 ZINC000005496645 562944057 /nfs/dbraw/zinc/94/40/57/562944057.db2.gz RSTAAABJXUCDEQ-KRWDZBQOSA-N 0 0 443.496 2.888 10 0 IFAERN Cc1ccc(-c2nnn(CC(=O)N(CC(=O)NCc3ccccc3)c3cccc(C)c3)n2)o1 ZINC000006552335 562947261 /nfs/dbraw/zinc/94/72/61/562947261.db2.gz JTGFMNKSEPCYGB-UHFFFAOYSA-N 0 0 444.495 2.900 10 0 IFAERN CN(Cc1ccncn1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000013637079 562998293 /nfs/dbraw/zinc/99/82/93/562998293.db2.gz XKQITKLRHUFZTL-HSZRJFAPSA-N 0 0 445.523 2.618 10 0 IFAERN COc1ccc(C(=O)[C@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc1OC ZINC000040915665 563111341 /nfs/dbraw/zinc/11/13/41/563111341.db2.gz WZJHOKWDMKAFDJ-PONJGIIJSA-N 0 0 432.469 2.909 10 0 IFAERN O=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000064649477 563156553 /nfs/dbraw/zinc/15/65/53/563156553.db2.gz NHRYMKPNLYEWOI-UHFFFAOYSA-N 0 0 437.809 2.641 10 0 IFAERN COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(Cc1c(F)cccc1F)CC2 ZINC000299769743 568756568 /nfs/dbraw/zinc/75/65/68/568756568.db2.gz UIODDFXGEMCISX-UHFFFAOYSA-N 0 0 433.499 2.969 10 0 IFAERN O=S(=O)(NCc1nccc(N2CCOCC2)n1)c1ccc(Oc2ccccc2)cc1 ZINC000224174350 568908721 /nfs/dbraw/zinc/90/87/21/568908721.db2.gz GFBULYNWBVREMU-UHFFFAOYSA-N 0 0 426.498 2.584 10 0 IFAERN O=S(=O)(NCc1ccnc(N2CCOCC2)n1)c1ccc(Oc2ccccc2)cc1 ZINC000224222709 568916585 /nfs/dbraw/zinc/91/65/85/568916585.db2.gz XQQYLLKOCLHQOF-UHFFFAOYSA-N 0 0 426.498 2.584 10 0 IFAERN COc1ccc(C(=O)N2CCN([C@H](C(=O)NCc3ccco3)C3CCCC3)CC2)cc1 ZINC000036251666 568983996 /nfs/dbraw/zinc/98/39/96/568983996.db2.gz UASVQAMQIWKEQZ-QFIPXVFZSA-N 0 0 425.529 2.921 10 0 IFAERN COCCNC(=O)c1cccc(Cn2ccs/c2=N\C(=O)c2cccc(OC)c2)c1 ZINC000037437685 569196279 /nfs/dbraw/zinc/19/62/79/569196279.db2.gz DQGJHOQCBHEJAP-GYHWCHFESA-N 0 0 425.510 2.724 10 0 IFAERN O=c1oc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1ccc(Cl)cc1Cl ZINC000027914984 569403630 /nfs/dbraw/zinc/40/36/30/569403630.db2.gz XMBAWUGACCGOSY-UHFFFAOYSA-N 0 0 443.308 2.971 10 0 IFAERN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N3CCC[C@H](C)C3)C(C)C)ccc21 ZINC000009692118 569561057 /nfs/dbraw/zinc/56/10/57/569561057.db2.gz BLVUPKRDRWEPLL-KKSFZXQISA-N 0 0 435.590 2.547 10 0 IFAERN O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCC[C@@H](c2nnc(-c3ccccc3)o2)C1 ZINC000033290164 569584623 /nfs/dbraw/zinc/58/46/23/569584623.db2.gz LXZPSEJQKATQOF-MRXNPFEDSA-N 0 0 444.488 2.560 10 0 IFAERN O=C(N[C@@H](C(=O)N1CCCC1)C1CCN(C(=O)c2ccco2)CC1)c1ccc(F)cc1 ZINC000036208873 569586819 /nfs/dbraw/zinc/58/68/19/569586819.db2.gz KOKNRKQZZQMVPQ-HXUWFJFHSA-N 0 0 427.476 2.692 10 0 IFAERN CC(=O)c1cccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)c1 ZINC000003840309 291340996 /nfs/dbraw/zinc/34/09/96/291340996.db2.gz ZUSJAUCAWAWMSI-RDJZCZTQSA-N 0 0 426.860 2.667 10 0 IFAERN O=C(N[C@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)c1cccnc1 ZINC000003841281 291350104 /nfs/dbraw/zinc/35/01/04/291350104.db2.gz MNLFDZYEZCHFCS-HOCLYGCPSA-N 0 0 429.274 2.574 10 0 IFAERN Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)N4CCOCC4)[C@H]2C(=O)N3)c1C ZINC000008297843 291348494 /nfs/dbraw/zinc/34/84/94/291348494.db2.gz XATDXCFJXJYDOS-VXKWHMMOSA-N 0 0 448.523 2.547 10 0 IFAERN O=C(CSc1nc2n[nH]cc2c(=O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000000756843 132230198 /nfs/dbraw/zinc/23/01/98/132230198.db2.gz NJFJACGPLWOYFU-UHFFFAOYSA-N 0 0 446.536 2.550 10 0 IFAERN CC(C)(C)OC(=O)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 ZINC000022060192 518827304 /nfs/dbraw/zinc/82/73/04/518827304.db2.gz SVLNCGHFZLQFOA-SOLBZPMBSA-N 0 0 442.626 2.914 10 0 IFAERN CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCc2nc3ccccc3[nH]2)c1=O ZINC000015070527 519901147 /nfs/dbraw/zinc/90/11/47/519901147.db2.gz UWLNSVCJLYWTMR-UHFFFAOYSA-N 0 0 443.507 2.647 10 0 IFAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(C)c3)c(=O)n2[C@H]1c1ccc(O)cc1 ZINC000020609322 520490656 /nfs/dbraw/zinc/49/06/56/520490656.db2.gz YTOIQFASMRWDCQ-FNGUVFISSA-N 0 0 434.517 2.812 10 0 IFAERN CCOC(=O)C[C@H]1COCCN1C1CCN(c2nc(C)c3cc(OCC)ccc3n2)CC1 ZINC000020452233 520897167 /nfs/dbraw/zinc/89/71/67/520897167.db2.gz KMFNYPKJAQSOTG-IBGZPJMESA-N 0 0 442.560 2.960 10 0 IFAERN CCCn1c2nn(CC(=O)Nc3cc(F)ccc3F)c(=O)n2c2cc(Cl)ccc2c1=O ZINC000035479992 521640836 /nfs/dbraw/zinc/64/08/36/521640836.db2.gz DMCSUJZALUUBBZ-UHFFFAOYSA-N 0 0 447.829 2.791 10 0 IFAERN CCNC(=O)N1CCC2(CC1)N[C@H](CC(C)C)C(=O)N2CCc1ccc(OC)c(OC)c1 ZINC000036029780 521739591 /nfs/dbraw/zinc/73/95/91/521739591.db2.gz MTXXFXRFQWEUOJ-LJQANCHMSA-N 0 0 446.592 2.614 10 0 IFAERN CCNC(=O)N1CCC2(CC1)N[C@@H](CC(C)C)C(=O)N2CCc1ccc(OC)c(OC)c1 ZINC000036029781 521739672 /nfs/dbraw/zinc/73/96/72/521739672.db2.gz MTXXFXRFQWEUOJ-IBGZPJMESA-N 0 0 446.592 2.614 10 0 IFAERN CO[C@@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cnsn2)CC1)c1ccccc1 ZINC000012579859 523335551 /nfs/dbraw/zinc/33/55/51/523335551.db2.gz DLOIRGXETQSALP-GOSISDBHSA-N 0 0 426.502 2.538 10 0 IFAERN CNC(=O)C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)cc1 ZINC000020725266 524075405 /nfs/dbraw/zinc/07/54/05/524075405.db2.gz DYRUMXMGZCGHTF-MRXNPFEDSA-N 0 0 427.320 2.613 10 0 IFAERN Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](C(=O)NCC(C)C)C(C)C)C3)c(C)c1 ZINC000035969215 525860335 /nfs/dbraw/zinc/86/03/35/525860335.db2.gz JBZGUYZNWGWXKK-SFTDATJTSA-N 0 0 426.561 2.893 10 0 IFAERN Cc1noc(/C=C/N(C)C)c1S(=O)(=O)NCCN1CCC(Cc2ccccc2)CC1 ZINC000020760659 526458284 /nfs/dbraw/zinc/45/82/84/526458284.db2.gz HBLKDRPOFYNGBI-ACCUITESSA-N 0 0 432.590 2.748 10 0 IFAERN Cc1noc(C)c1CCNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000021933830 526495154 /nfs/dbraw/zinc/49/51/54/526495154.db2.gz QSAPPKCDRGXYEM-UHFFFAOYSA-N 0 0 425.464 2.646 10 0 IFAERN O=C(CC[C@@]1(Cc2ccccc2)CCC(=O)N1)N1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000012280053 526564826 /nfs/dbraw/zinc/56/48/26/526564826.db2.gz YAIVHCHOFZZNEY-RUZDIDTESA-N 0 0 437.515 2.668 10 0 IFAERN O=C(c1ccccc1)N(C[C@@H]1CCCO1)C[C@H]1CN(C(=O)c2ccc(F)cc2)CCO1 ZINC000037545369 526790735 /nfs/dbraw/zinc/79/07/35/526790735.db2.gz YAVRJMWJGXESGZ-FCHUYYIVSA-N 0 0 426.488 2.988 10 0 IFAERN O=C(c1ccccc1)N(C[C@@H]1CCCO1)C[C@@H]1CN(C(=O)c2ccc(F)cc2)CCO1 ZINC000037545367 526791267 /nfs/dbraw/zinc/79/12/67/526791267.db2.gz YAVRJMWJGXESGZ-VXKWHMMOSA-N 0 0 426.488 2.988 10 0 IFAERN Cn1nc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)c2c1CCN(C(=O)C1CCC1)C2 ZINC000035527166 527541156 /nfs/dbraw/zinc/54/11/56/527541156.db2.gz FUGQTOCWNWYRAJ-SFHVURJKSA-N 0 0 449.555 2.596 10 0 IFAERN O=C([O-])Cn1c(=O)n(C2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc(Cl)ccc21 ZINC000073659164 527640612 /nfs/dbraw/zinc/64/06/12/527640612.db2.gz CVGRRSYZBJJOOO-UHFFFAOYSA-N 0 0 427.888 2.738 10 0 IFAERN COCCn1c(=O)c2c(ncn2Cc2cccc(F)c2)n(-c2ccccc2Cl)c1=O ZINC000034693581 555808038 /nfs/dbraw/zinc/80/80/38/555808038.db2.gz AIECNBVKDXUVLJ-UHFFFAOYSA-N 0 0 428.851 2.836 10 0 IFAERN CCS(=O)(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n32)CC1 ZINC000034707774 555822453 /nfs/dbraw/zinc/82/24/53/555822453.db2.gz IRSYPWDPXOMPDM-UHFFFAOYSA-N 0 0 446.920 2.663 10 0 IFAERN CCN(C(=O)Cn1nc(S(=O)(=O)c2ccc(Cl)cc2)ccc1=O)c1ccccc1 ZINC000064943188 556512175 /nfs/dbraw/zinc/51/21/75/556512175.db2.gz ZEKMGANZSMNOLD-UHFFFAOYSA-N 0 0 431.901 2.783 10 0 IFAERN O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1ccncc1 ZINC000011937085 556676016 /nfs/dbraw/zinc/67/60/16/556676016.db2.gz LNVQSPJOPPXYID-HSZRJFAPSA-N 0 0 430.508 2.881 10 0 IFAERN CCOC(=O)c1noc2nc(C)n([C@H](CC)C(=O)Nc3ccc(OCC)cc3)c(=O)c21 ZINC000033059571 556815974 /nfs/dbraw/zinc/81/59/74/556815974.db2.gz KNEYTGGJLHNKPV-OAHLLOKOSA-N 0 0 428.445 2.858 10 0 IFAERN Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)NCc1ccc3c(c1)OCO3)cn2C ZINC000033280036 557062941 /nfs/dbraw/zinc/06/29/41/557062941.db2.gz UAUAKKXWVOUPRF-UHFFFAOYSA-N 0 0 434.427 2.830 10 0 IFAERN COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C(C)C)[C@H](c3cccc(OC)c3)C2)cc1 ZINC000104958169 557469582 /nfs/dbraw/zinc/46/95/82/557469582.db2.gz OHYSEESWZLLLCU-VXKWHMMOSA-N 0 0 446.569 2.975 10 0 IFAERN CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000004215734 562942764 /nfs/dbraw/zinc/94/27/64/562942764.db2.gz GZBONOYGBJSTHF-QLRNAMTQSA-N 0 0 438.536 2.723 10 0 in-man IFAERN COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)cc1OC ZINC000008595777 562953637 /nfs/dbraw/zinc/95/36/37/562953637.db2.gz GSGWLZSBUYMNAR-UHFFFAOYSA-N 0 0 448.842 2.561 10 0 IFAERN COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23c2ccccc2N(Cc2ccccc2)C3=O)cc1 ZINC000008597607 562954027 /nfs/dbraw/zinc/95/40/27/562954027.db2.gz ARDAVSBJXZDSOV-XMMPIXPASA-N 0 0 448.500 2.856 10 0 IFAERN CCOc1ccc(CCNC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1OCC ZINC000008605152 562956646 /nfs/dbraw/zinc/95/66/46/562956646.db2.gz ZUGLXUICBLRVKR-UHFFFAOYSA-N 0 0 434.496 2.806 10 0 IFAERN COc1ccc(OC)c(NC(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)c1 ZINC000011842684 562979494 /nfs/dbraw/zinc/97/94/94/562979494.db2.gz HLVSSVRNJUXEJW-AWEZNQCLSA-N 0 0 439.559 2.988 10 0 IFAERN COc1cccc(CN2CCN(C(=O)CCc3nnc(C4CCCCC4)o3)CC2=O)c1 ZINC000013636565 562998346 /nfs/dbraw/zinc/99/83/46/562998346.db2.gz IYUAJPDHJJCIBZ-UHFFFAOYSA-N 0 0 426.517 2.930 10 0 IFAERN CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(N(C)C)c3C2=O)ccc1OC ZINC000013915281 563014050 /nfs/dbraw/zinc/01/40/50/563014050.db2.gz BXVGSZRVMMOLBC-KRWDZBQOSA-N 0 0 446.525 2.542 10 0 IFAERN O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O ZINC000016678033 563020913 /nfs/dbraw/zinc/02/09/13/563020913.db2.gz BMKINZUHKYLSKI-DQEYMECFSA-N 0 0 435.524 2.972 10 0 investigational IFAERN COC(=O)[C@@H]1C[C@H](OC(N)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000028524335 563056453 /nfs/dbraw/zinc/05/64/53/563056453.db2.gz FHTGZEVOZWRYEL-XOKLNVNFSA-N 0 0 433.457 2.532 10 0 IFAERN O=S(=O)(c1ccc(-c2nnc(C3CCCC3)o2)s1)N1CCN(c2ncccn2)CC1 ZINC000064920727 568985461 /nfs/dbraw/zinc/98/54/61/568985461.db2.gz BIGMECCDFQZTPZ-UHFFFAOYSA-N 0 0 446.558 2.757 10 0 IFAERN COc1cccc(CNC(=O)c2ccc(CN3CCN(C4CCCC4)C(=O)C3=O)cc2)c1 ZINC000065130093 569109090 /nfs/dbraw/zinc/10/90/90/569109090.db2.gz ILOMUAHMDWDTPW-UHFFFAOYSA-N 0 0 435.524 2.739 10 0 IFAERN COCCN1C(=O)Cc2ccccc2[C@H]1C(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000065170355 569112849 /nfs/dbraw/zinc/11/28/49/569112849.db2.gz VTCZKMHXFIFVQE-QFIPXVFZSA-N 0 0 427.932 2.761 10 0 IFAERN COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N1CCc2sccc2C1 ZINC000055119879 569289550 /nfs/dbraw/zinc/28/95/50/569289550.db2.gz WZVLSTXFOQSTSK-OQBYNLHGSA-N 0 0 425.554 2.545 10 0 IFAERN COc1ccccc1/C=C/CN1CCNC(=O)[C@H]1CC(=O)N1CCc2sccc2C1 ZINC000055119882 569289573 /nfs/dbraw/zinc/28/95/73/569289573.db2.gz WZVLSTXFOQSTSK-FHHGHWCOSA-N 0 0 425.554 2.545 10 0 IFAERN O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1)NCCCc1cccnc1 ZINC000055197596 569297096 /nfs/dbraw/zinc/29/70/96/569297096.db2.gz LRGKTHPEYJHBSL-LJQANCHMSA-N 0 0 434.462 2.540 10 0 IFAERN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N3CCC[C@H](C)C3)C(C)C)ccc21 ZINC000009692119 569561040 /nfs/dbraw/zinc/56/10/40/569561040.db2.gz BLVUPKRDRWEPLL-HRAATJIYSA-N 0 0 435.590 2.547 10 0 IFAERN O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2CO)cc1)c1ccccn1 ZINC000072321429 291350749 /nfs/dbraw/zinc/35/07/49/291350749.db2.gz SRNQRQLAPLQLNS-FYYLOGMGSA-N 0 0 435.455 2.934 10 0 IFAERN O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000004763683 132273665 /nfs/dbraw/zinc/27/36/65/132273665.db2.gz FXEABPZRXNAUJJ-UHFFFAOYSA-N 0 0 446.960 2.924 10 0 IFAERN CC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)NC3CCCCC3)C(C)C)ccc21 ZINC000008828477 132295420 /nfs/dbraw/zinc/29/54/20/132295420.db2.gz NUDNAFWWOLKOTF-OAQYLSRUSA-N 0 0 435.590 2.738 10 0 IFAERN Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)o2)CC1 ZINC000009228500 132310037 /nfs/dbraw/zinc/31/00/37/132310037.db2.gz LYNLABPVOHCLNV-UHFFFAOYSA-N 0 0 434.905 2.503 10 0 IFAERN CC(C)(C)CC(=O)N1CCC2(CC1)OC[C@@H](C(=O)NC1CC1)N2C(=O)c1ccc(F)cc1 ZINC000035981902 518614082 /nfs/dbraw/zinc/61/40/82/518614082.db2.gz XAMQUQNUCISQGP-IBGZPJMESA-N 0 0 445.535 2.700 10 0 IFAERN CC(=O)N1CCCSc2ccc(S(=O)(=O)NCCN3CCc4ccccc4C3)cc21 ZINC000035426927 519532571 /nfs/dbraw/zinc/53/25/71/519532571.db2.gz JBLJZMMRMVZNLE-UHFFFAOYSA-N 0 0 445.610 2.872 10 0 IFAERN CCOC(=O)C(Cc1c[nH]c2c1cccc2OCc1ccccc1)(NC=O)C(=O)OCC ZINC000022051210 520427401 /nfs/dbraw/zinc/42/74/01/520427401.db2.gz ABDOJCPPJSPZBO-UHFFFAOYSA-N 0 0 438.480 2.900 10 0 in-vitro IFAERN CCOC(=O)C1CCN(C(=O)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccco2)CC1 ZINC000020765939 520562469 /nfs/dbraw/zinc/56/24/69/520562469.db2.gz BTRKXSVLSMHKQD-LJQANCHMSA-N 0 0 448.541 2.799 10 0 IFAERN CCOC(=O)c1ccc(CNC(=O)c2cn(C(C)C)cc(C(=O)NC(C)(C)C)c2=O)o1 ZINC000012190767 521476625 /nfs/dbraw/zinc/47/66/25/521476625.db2.gz SQOJEWHZEMVFKU-UHFFFAOYSA-N 0 0 431.489 2.657 10 0 IFAERN CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)N1CCc2c([nH]c3ccccc32)C1 ZINC000012835650 521484013 /nfs/dbraw/zinc/48/40/13/521484013.db2.gz ASRIQQBMNFRYNU-HSZRJFAPSA-N 0 0 446.551 2.842 10 0 IFAERN CCN1C(=O)C[C@@](CC(=O)N(CCOC)C(C)C)(c2cccc(C(F)(F)F)c2)C1=O ZINC000011868072 521522488 /nfs/dbraw/zinc/52/24/88/521522488.db2.gz ZURWAPOBPQJTNQ-HXUWFJFHSA-N 0 0 428.451 2.996 10 0 IFAERN CCS(=O)(=O)N1CC(=O)N(c2ccc(C)cc2C)[C@@](C)(C(=O)NC2CCCCC2)C1 ZINC000020928389 521659908 /nfs/dbraw/zinc/65/99/08/521659908.db2.gz YIDPERJYMANYSF-JOCHJYFZSA-N 0 0 435.590 2.509 10 0 IFAERN COC(=O)COc1cccn2c(=O)c(-c3cc(C)n(-c4cc(F)ccc4F)n3)c(C)nc12 ZINC000035911500 523235752 /nfs/dbraw/zinc/23/57/52/523235752.db2.gz ZAFOWLFIBFTYEC-UHFFFAOYSA-N 0 0 440.406 2.994 10 0 IFAERN COc1ccc(-c2nn3c(nnc3SCC(=O)Nc3ccccc3OC)[nH]c2=O)cc1 ZINC000022720549 523249640 /nfs/dbraw/zinc/24/96/40/523249640.db2.gz WVEBJSSFJSFGGH-UHFFFAOYSA-N 0 0 438.469 2.640 10 0 IFAERN COCCCN1C(=O)C[C@](CC(=O)N(C)[C@@H](C)c2ccon2)(c2ccccc2Cl)C1=O ZINC000012194446 523287212 /nfs/dbraw/zinc/28/72/12/523287212.db2.gz IWSZJIQAFSLHLI-OYHNWAKOSA-N 0 0 447.919 2.971 10 0 IFAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)[C@H]2CCC(=O)N2)C3)c1 ZINC000012001227 524791987 /nfs/dbraw/zinc/79/19/87/524791987.db2.gz FMMDFYSOPKYTIB-CRAIPNDOSA-N 0 0 430.888 2.723 10 0 IFAERN Cc1ccc(N2C[C@@H](C(=O)Nc3cc(-n4cnnn4)ccc3N3CCCCC3)CC2=O)cc1 ZINC000021884338 524979261 /nfs/dbraw/zinc/97/92/61/524979261.db2.gz AXWWVHXYYBBIFL-SFHVURJKSA-N 0 0 445.527 2.953 10 0 IFAERN COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)C(C)C)[C@@H](c3cccc(OC)c3)C2)cc1 ZINC000036060920 525045384 /nfs/dbraw/zinc/04/53/84/525045384.db2.gz OHYSEESWZLLLCU-FGZHOGPDSA-N 0 0 446.569 2.975 10 0 IFAERN Cc1[nH]c(C(=O)N2CC=C(c3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000035399620 525410806 /nfs/dbraw/zinc/41/08/06/525410806.db2.gz KGESXERDOCHTKR-UHFFFAOYSA-N 0 0 429.542 2.582 10 0 IFAERN Cc1c[nH]c(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)n1 ZINC000012433491 526000119 /nfs/dbraw/zinc/00/01/19/526000119.db2.gz JWLQPESQUNBPHW-JOCHJYFZSA-N 0 0 447.539 2.560 10 0 IFAERN CSc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 ZINC000027913403 526228084 /nfs/dbraw/zinc/22/80/84/526228084.db2.gz FNFIITBJGKXDPB-UHFFFAOYSA-N 0 0 425.967 2.981 10 0 IFAERN O=C(C1CC1)N1CCN(c2nc(C3CCOCC3)nc3c2cnn3-c2ccccc2)CC1 ZINC000035925983 526285683 /nfs/dbraw/zinc/28/56/83/526285683.db2.gz NUIMQUQPBXDUQT-UHFFFAOYSA-N 0 0 432.528 2.768 10 0 IFAERN O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NC[C@@H]1OCCc2ccccc21 ZINC000011965068 526576108 /nfs/dbraw/zinc/57/61/08/526576108.db2.gz RMDOMKWQDKKMGV-WIOPSUGQSA-N 0 0 436.508 2.817 10 0 IFAERN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(-c2nnco2)cc1 ZINC000012567650 526842090 /nfs/dbraw/zinc/84/20/90/526842090.db2.gz ZZTXBCOOPQGLSR-UHFFFAOYSA-N 0 0 439.431 2.877 10 0 IFAERN O=C(COc1ccc(N2CCCC2)nn1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012247898 526962381 /nfs/dbraw/zinc/96/23/81/526962381.db2.gz ALDDKGGONNXPNG-UHFFFAOYSA-N 0 0 435.450 2.823 10 0 IFAERN NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(Br)cc2)cc1 ZINC000033341706 527316484 /nfs/dbraw/zinc/31/64/84/527316484.db2.gz MBNPERTUCOQMSU-KMKOMSMNSA-N 0 0 440.344 2.623 10 0 IFAERN O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCC(Oc2nnc(-c3ccccc3)o2)CC1 ZINC000021176647 527339739 /nfs/dbraw/zinc/33/97/39/527339739.db2.gz OJMXPPIGYLITOQ-UHFFFAOYSA-N 0 0 431.452 2.586 10 0 IFAERN O=c1c2c(ncn2Cc2ccc(F)cc2)n(-c2ccc(F)cc2)c(=O)n1C[C@@H]1CCCO1 ZINC000034693098 527458590 /nfs/dbraw/zinc/45/85/90/527458590.db2.gz CJTFEVMGSBGZHQ-IBGZPJMESA-N 0 0 438.434 2.854 10 0 IFAERN O=C(NC1CC1)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C1 ZINC000021706884 527488887 /nfs/dbraw/zinc/48/88/87/527488887.db2.gz OJWFKNPSIAFCTR-MRXNPFEDSA-N 0 0 445.516 2.757 10 0 IFAERN CCc1ccc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(OC)cc2F)cc1 ZINC000011813580 556356902 /nfs/dbraw/zinc/35/69/02/556356902.db2.gz YHBNTMHKNZTMJO-JOCHJYFZSA-N 0 0 427.520 2.746 10 0 IFAERN C[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1 ZINC000032961382 556571798 /nfs/dbraw/zinc/57/17/98/556571798.db2.gz QPPMHDDLTBVHMX-GOSISDBHSA-N 0 0 440.569 2.960 10 0 IFAERN COc1ccccc1C(=O)N1CCCN([C@H]2CCN(Cc3ccc(F)cc3)C2=O)CC1 ZINC000065293286 556707270 /nfs/dbraw/zinc/70/72/70/556707270.db2.gz CLLQYBRDJNZVNA-NRFANRHFSA-N 0 0 425.504 2.783 10 0 IFAERN COc1ccc(NC(=O)CN2CCN(Cc3c(C)cc(C)cc3C)S2(=O)=O)c(OC)c1 ZINC000033045386 556742275 /nfs/dbraw/zinc/74/22/75/556742275.db2.gz USRCAPNUWYFCMK-UHFFFAOYSA-N 0 0 447.557 2.630 10 0 IFAERN O=C(CC[C@@H]1CCCN(C(=O)C(=O)c2ccccc2)C1)N1CCN(c2ccccn2)CC1 ZINC000071746971 556887484 /nfs/dbraw/zinc/88/74/84/556887484.db2.gz NOGVLXHEGHCYFR-FQEVSTJZSA-N 0 0 434.540 2.632 10 0 IFAERN O=C(Nc1cn2c(cccc2-c2ccc(CN3CCS(=O)(=O)CC3)c(F)c2)n1)C1CC1 ZINC000575631073 557055787 /nfs/dbraw/zinc/05/57/87/557055787.db2.gz QDYVZZJCRDVVQG-UHFFFAOYSA-N 0 0 442.516 2.719 10 0 IFAERN COCc1nc(C)nc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)c1Cc1ccc(Cl)cc1 ZINC000096317984 557199056 /nfs/dbraw/zinc/19/90/56/557199056.db2.gz YVZLMMGGENSFKC-GOSISDBHSA-N 0 0 444.963 2.861 10 0 IFAERN CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)C[C@H](C(=O)OC)c1ccccc1 ZINC000225698433 557766098 /nfs/dbraw/zinc/76/60/98/557766098.db2.gz GJQJQKITBMRYQH-KRWDZBQOSA-N 0 0 434.514 2.994 10 0 IFAERN COc1ccc(NC(=O)[C@@H]2CC(=O)NC(Nc3nc4ccccc4s3)=N2)cc1OC ZINC000006181930 562946436 /nfs/dbraw/zinc/94/64/36/562946436.db2.gz LVRFBXVPCBTYDZ-ZDUSSCGKSA-N 0 0 425.470 2.609 10 0 IFAERN CCCn1c2nc(/C=C/c3ccc(OC)c(OC)c3OC)n(C)c2c(=O)n(CCC)c1=O ZINC000013827017 563010630 /nfs/dbraw/zinc/01/06/30/563010630.db2.gz WZBXVSZNWRBPGC-ZRDIBKRKSA-N 0 0 442.516 2.913 10 0 IFAERN Cc1nc2c(c(N3C[C@@H](C)O[C@H](C)C3)n1)CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC2 ZINC000035829319 568927880 /nfs/dbraw/zinc/92/78/80/568927880.db2.gz PYSFLOQQIIQWIL-HKFHSAMXSA-N 0 0 437.500 2.905 10 0 IFAERN CC(C)C[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000064758096 568952239 /nfs/dbraw/zinc/95/22/39/568952239.db2.gz UHYUNJSTNREVBY-OAHLLOKOSA-N 0 0 449.349 2.930 10 0 IFAERN CCS(=O)(=O)Nc1cc2c(cc1OC)n(S(=O)(=O)CC)c1c2C(=O)CC(C)(C)C1 ZINC000008870466 569480675 /nfs/dbraw/zinc/48/06/75/569480675.db2.gz BAZGMELKPZLHKC-UHFFFAOYSA-N 0 0 442.559 2.764 10 0 IFAERN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N3CCC[C@@H](C)C3)C(C)C)ccc21 ZINC000009692121 569561092 /nfs/dbraw/zinc/56/10/92/569561092.db2.gz BLVUPKRDRWEPLL-IIBYNOLFSA-N 0 0 435.590 2.547 10 0 IFAERN O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCC[C@H](c2nnc(-c3ccccc3)o2)C1 ZINC000033290165 569584603 /nfs/dbraw/zinc/58/46/03/569584603.db2.gz LXZPSEJQKATQOF-INIZCTEOSA-N 0 0 444.488 2.560 10 0 IFAERN CC(=O)N1CCCc2cc(S(=O)(=O)N[C@H](C(=O)NC3CCCCC3)C(C)C)ccc21 ZINC000008828476 132295443 /nfs/dbraw/zinc/29/54/43/132295443.db2.gz NUDNAFWWOLKOTF-NRFANRHFSA-N 0 0 435.590 2.738 10 0 IFAERN CC(=O)N(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(C)C ZINC000036013295 519460934 /nfs/dbraw/zinc/46/09/34/519460934.db2.gz CHGXCKRVKKDBOH-UHFFFAOYSA-N 0 0 440.519 2.984 10 0 IFAERN CC(=O)N[C@H](Cc1ccccc1F)C(=O)N1CCO[C@H](COCc2cccc(C)c2)C1 ZINC000022626723 519698621 /nfs/dbraw/zinc/69/86/21/519698621.db2.gz VUDDUIDEIYQSGT-JTHBVZDNSA-N 0 0 428.504 2.626 10 0 IFAERN CC(C)OCCNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000012574450 519766913 /nfs/dbraw/zinc/76/69/13/519766913.db2.gz DMVQFUAEWBICQY-JOCHJYFZSA-N 0 0 425.529 2.711 10 0 IFAERN CCCNC(=O)c1nc(-c2ccc(OC)cc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 ZINC000035682978 519905960 /nfs/dbraw/zinc/90/59/60/519905960.db2.gz XQDCSZLVAFVZPB-INIZCTEOSA-N 0 0 442.541 2.915 10 0 IFAERN CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccn3)C2)cc1 ZINC000035325265 521028640 /nfs/dbraw/zinc/02/86/40/521028640.db2.gz ZVTZAHATWRVUJV-SFHVURJKSA-N 0 0 446.573 2.580 10 0 IFAERN CCOC(=O)[C@@H](CC[NH2+][C@@H](CCCCNC(=O)C(F)(F)F)C(=O)[O-])c1ccccc1 ZINC000035566835 521060549 /nfs/dbraw/zinc/06/05/49/521060549.db2.gz URHDLNBYCJJQOO-HOTGVXAUSA-N 0 0 432.439 2.615 10 0 IFAERN CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(CC(=O)N(CC)CC)CC2 ZINC000014541311 521605314 /nfs/dbraw/zinc/60/53/14/521605314.db2.gz CKAGXZZPJYFLPG-UHFFFAOYSA-N 0 0 442.560 2.538 10 0 IFAERN COCC(=O)N1C[C@H](C(=O)NCc2cccc(F)c2)C[C@@H](c2ccc(OC)c(OC)c2)C1 ZINC000034710064 522752569 /nfs/dbraw/zinc/75/25/69/522752569.db2.gz PHNUMNWLXHSVIU-RTBURBONSA-N 0 0 444.503 2.738 10 0 IFAERN COc1ccc(/C=C/C(=O)NCCNC(=O)/C=C\c2ccc(OC)c(OC)c2)cc1OC ZINC000033456657 523391404 /nfs/dbraw/zinc/39/14/04/523391404.db2.gz SGTNQBGEMQIECD-NTLHZVPKSA-N 0 0 440.496 2.680 10 0 IFAERN COCCNC(=O)[C@@]1(C)Cn2c(cc3ccsc32)C(=O)N1Cc1ccccc1OC ZINC000035405801 523914749 /nfs/dbraw/zinc/91/47/49/523914749.db2.gz DAWFDQZXRYFBAP-JOCHJYFZSA-N 0 0 427.526 2.889 10 0 IFAERN COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(OC)c1 ZINC000012314071 523956502 /nfs/dbraw/zinc/95/65/02/523956502.db2.gz MBQIFBTYCLSFID-UHFFFAOYSA-N 0 0 439.468 2.698 10 0 IFAERN C[C@H](CCc1ccccc1)NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O ZINC000021628947 524241905 /nfs/dbraw/zinc/24/19/05/524241905.db2.gz IEQNTEULHRKILM-GOSISDBHSA-N 0 0 433.549 2.716 10 0 IFAERN COc1ccc(OC)c(-c2cc(C(=O)N[C@@H](C(=O)NCc3ccccn3)C(C)C)no2)c1 ZINC000036016064 524791863 /nfs/dbraw/zinc/79/18/63/524791863.db2.gz QBAMSEYJRIQDBR-OAQYLSRUSA-N 0 0 438.484 2.825 10 0 IFAERN COc1ccc(OC[C@@H]2CN(C(=O)Cc3ccc(OC)c(OC)c3OC)CCO2)cc1 ZINC000022641142 524971102 /nfs/dbraw/zinc/97/11/02/524971102.db2.gz NTGVTEDOKVTRNG-IBGZPJMESA-N 0 0 431.485 2.570 10 0 IFAERN Cc1cc(-c2c(C)nc3scc(CC(=O)N4CCOCC4)n3c2=O)nn1-c1ccccc1 ZINC000035911553 526037892 /nfs/dbraw/zinc/03/78/92/526037892.db2.gz BCCHIMPEHPSLGK-UHFFFAOYSA-N 0 0 449.536 2.627 10 0 IFAERN Cc1csc(SCC(=O)N2CCC([C@]3(Cc4ccccc4)NC(=O)NC3=O)CC2)n1 ZINC000020909038 526398289 /nfs/dbraw/zinc/39/82/89/526398289.db2.gz QBJCOOQTRJCFRD-NRFANRHFSA-N 0 0 444.582 2.603 10 0 IFAERN O=C(NC[C@@H]1CCCO1)c1cccnc1N1CCN(C(=O)c2sccc2Cl)CC1 ZINC000022661130 526521560 /nfs/dbraw/zinc/52/15/60/526521560.db2.gz ZFYHMUZDDLMCJJ-AWEZNQCLSA-N 0 0 434.949 2.668 10 0 IFAERN O=C(CCn1cnc2ccccc2c1=O)N1CCC[C@@H](C(=O)c2ccc3c(c2)OCO3)C1 ZINC000012453405 526684301 /nfs/dbraw/zinc/68/43/01/526684301.db2.gz XIEJJXWYSNNLRX-QGZVFWFLSA-N 0 0 433.464 2.637 10 0 IFAERN O=C(c1ccccc1)N(C[C@H]1CCCO1)C[C@H]1CN(C(=O)c2ccc(F)cc2)CCO1 ZINC000037545370 526790700 /nfs/dbraw/zinc/79/07/00/526790700.db2.gz YAVRJMWJGXESGZ-FGZHOGPDSA-N 0 0 426.488 2.988 10 0 IFAERN O=C(c1ccccc1)N(C[C@H]1CCCO1)C[C@@H]1CN(C(=O)c2ccc(F)cc2)CCO1 ZINC000037545368 526791066 /nfs/dbraw/zinc/79/10/66/526791066.db2.gz YAVRJMWJGXESGZ-YADHBBJMSA-N 0 0 426.488 2.988 10 0 IFAERN Cc1nc(N2CCC[C@@H]2C(=O)NCc2ccc(-n3cncn3)cc2)nc2ccc(F)cc12 ZINC000012036620 526965712 /nfs/dbraw/zinc/96/57/12/526965712.db2.gz VHTHCXLWJPIUSL-OAQYLSRUSA-N 0 0 431.475 2.943 10 0 IFAERN O=C(Nc1ccc(Br)cc1F)[C@H]1CCC(=O)N1S(=O)(=O)c1ccccc1 ZINC000035507694 527157990 /nfs/dbraw/zinc/15/79/90/527157990.db2.gz JZZZDRLHDCLHAB-OAHLLOKOSA-N 0 0 441.278 2.907 10 0 IFAERN O=C(c1ccc(F)cc1)N(CC1CC1)C[C@@H]1CN(C[C@@H](O)Cc2ccccc2)CCO1 ZINC000034691667 555804727 /nfs/dbraw/zinc/80/47/27/555804727.db2.gz UZZJONFKYUBXRD-ZEQRLZLVSA-N 0 0 426.532 2.982 10 0 IFAERN COc1ccc(CCN2CC3=C(C2=O)[C@H](c2ccc(F)cc2)NC(=O)N3C)cc1OC ZINC000004239568 555978440 /nfs/dbraw/zinc/97/84/40/555978440.db2.gz QODVNYADZRAEFI-NRFANRHFSA-N 0 0 425.460 2.878 10 0 IFAERN CCOC(=O)C1CCN(C(=O)CC[C@@]2(Cc3ccc(F)c(OC)c3)CCC(=O)N2)CC1 ZINC000011815067 556358477 /nfs/dbraw/zinc/35/84/77/556358477.db2.gz MLSIELNKSNQIMU-HSZRJFAPSA-N 0 0 434.508 2.608 10 0 IFAERN COc1ccc(C(=O)N2CCC(c3nc(C(=O)N4CCOCC4)c(C)o3)CC2)cc1F ZINC000065232267 556446941 /nfs/dbraw/zinc/44/69/41/556446941.db2.gz LKRFWWCZNFYFER-UHFFFAOYSA-N 0 0 431.464 2.623 10 0 IFAERN COCc1c(C(=O)NCCc2cccnc2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000015002967 556480476 /nfs/dbraw/zinc/48/04/76/556480476.db2.gz KKZJQZDWGOSQMP-UHFFFAOYSA-N 0 0 432.459 2.982 10 0 IFAERN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1ccncc1 ZINC000011937084 556675979 /nfs/dbraw/zinc/67/59/79/556675979.db2.gz LNVQSPJOPPXYID-QHCPKHFHSA-N 0 0 430.508 2.881 10 0 IFAERN O=C(NC1CCCC1)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccccc2F)c1 ZINC000033034279 556716411 /nfs/dbraw/zinc/71/64/11/556716411.db2.gz JNHVWSQTENJCHO-UHFFFAOYSA-N 0 0 446.548 2.709 10 0 IFAERN O=S(=O)(N[C@@H]1COc2ccc(Br)cc2C1)c1cccc2nsnc21 ZINC000065330376 556833630 /nfs/dbraw/zinc/83/36/30/556833630.db2.gz MVYAXNWMWDOXEM-NSHDSACASA-N 0 0 426.317 2.736 10 0 IFAERN Cc1ccc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 ZINC000077285189 556998407 /nfs/dbraw/zinc/99/84/07/556998407.db2.gz XTNGUQKDFGDXSJ-IBXSQZDTSA-N 0 0 444.524 2.968 10 0 in-vitro IFAERN CCOC(=O)c1ccc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)o1 ZINC000027915106 557206104 /nfs/dbraw/zinc/20/61/04/557206104.db2.gz YPRRFNOSBNUUKJ-UHFFFAOYSA-N 0 0 434.470 2.587 10 0 IFAERN Cc1c2cc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)ccc2oc1C(=O)N1CCN(C)CC1 ZINC000002459797 562928027 /nfs/dbraw/zinc/92/80/27/562928027.db2.gz IXUTVBUYTJYKMF-HOTGVXAUSA-N 0 0 433.574 2.795 10 0 IFAERN O=C(Nc1ccccn1)[C@H](NS(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000003958206 562940043 /nfs/dbraw/zinc/94/00/43/562940043.db2.gz DYHIDFWZUJVUIZ-QGZVFWFLSA-N 0 0 425.495 2.745 10 0 aggregator IFAERN Cc1ccc(N(C(=O)C[C@H]2NC(=O)NC2=O)C2(C(=O)NC3CCCC3)CCCCC2)cc1 ZINC000004101105 562941866 /nfs/dbraw/zinc/94/18/66/562941866.db2.gz NCVNWGFUZUXLCY-LJQANCHMSA-N 0 0 440.544 2.688 10 0 IFAERN CCn1cc(C(=O)NCCC2=CCCCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000006577979 562947953 /nfs/dbraw/zinc/94/79/53/562947953.db2.gz HJTABMAEVMBUTK-UHFFFAOYSA-N 0 0 431.558 2.892 10 0 IFAERN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000008277395 562949149 /nfs/dbraw/zinc/94/91/49/562949149.db2.gz YSMFKIXDOSQSIF-QRWLVFNGSA-N 0 0 426.513 2.709 10 0 IFAERN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)c(C(=O)NC[C@@H]2CCCO2)c1 ZINC000009463610 562971533 /nfs/dbraw/zinc/97/15/33/562971533.db2.gz PZKJXGJRNJSMGG-KGLIPLIRSA-N 0 0 445.379 2.921 10 0 IFAERN Oc1ccc(N2CCN([C@@H](c3nnnn3Cc3ccccc3)c3cccnc3)CC2)cc1 ZINC000026438876 563032052 /nfs/dbraw/zinc/03/20/52/563032052.db2.gz WOQYOYMEAOIFKO-HSZRJFAPSA-N 0 0 427.512 2.734 10 0 IFAERN O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1cccs1 ZINC000058136060 563143507 /nfs/dbraw/zinc/14/35/07/563143507.db2.gz RQWZVLYMKHQCFD-HXUWFJFHSA-N 0 0 428.583 2.985 10 0 IFAERN O=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(C(F)(F)F)cc1 ZINC000064480306 563153668 /nfs/dbraw/zinc/15/36/68/563153668.db2.gz SLNOYHHARZJQCW-UHFFFAOYSA-N 0 0 437.809 2.641 10 0 IFAERN COc1ccccc1[C@@H]1SCC(=O)N1CCN1CCN(C(=O)c2cccc(F)c2)CC1 ZINC000037264192 569144067 /nfs/dbraw/zinc/14/40/67/569144067.db2.gz YGEJRSHDGQSTLJ-QHCPKHFHSA-N 0 0 443.544 2.866 10 0 IFAERN Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000008766302 569145721 /nfs/dbraw/zinc/14/57/21/569145721.db2.gz JSYBMGZSRGULMH-MNDPQUGUSA-N 0 0 447.626 2.815 10 0 IFAERN O=NN(C[C@@H](O)[C@@H]1CCc2cc(F)ccc2O1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1 ZINC000077311871 569293499 /nfs/dbraw/zinc/29/34/99/569293499.db2.gz TXDRIMZKXCWKRC-UDKICSLYSA-N 0 0 434.439 2.757 10 0 in-vitro IFAERN CCO[P@@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OCOC(=O)OC(C)C ZINC000077311472 569293544 /nfs/dbraw/zinc/29/35/44/569293544.db2.gz JBEJTHIFJKPVQX-ZNNHIBJESA-N 0 0 431.386 2.536 10 0 in-vitro IFAERN CC(C)OC(=O)OCO[P@@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OC(C)C ZINC000065747865 569297065 /nfs/dbraw/zinc/29/70/65/569297065.db2.gz IHJDJJPKNNEZLC-OSXTUODASA-N 0 0 445.413 2.925 10 0 in-vitro IFAERN CC(C)OC(=O)OCO[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OC(C)C ZINC000065747863 569297067 /nfs/dbraw/zinc/29/70/67/569297067.db2.gz IHJDJJPKNNEZLC-BRRNQIAESA-N 0 0 445.413 2.925 10 0 in-vitro IFAERN COc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NC[C@@H]3CCCO3)no2)cc1 ZINC000096210156 569386415 /nfs/dbraw/zinc/38/64/15/569386415.db2.gz FXUGEVBTKNODBH-SFTDATJTSA-N 0 0 449.507 2.987 10 0 IFAERN COc1ccccc1Cn1c(C(=O)N2CCN(S(C)(=O)=O)[C@H](C)C2)cc2ccsc21 ZINC000040382861 569500841 /nfs/dbraw/zinc/50/08/41/569500841.db2.gz CYRLKMWXZKLAIE-OAHLLOKOSA-N 0 0 447.582 2.866 10 0 IFAERN Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2c(C)nc3sccn3c2=O)CC1 ZINC000009118078 569503233 /nfs/dbraw/zinc/50/32/33/569503233.db2.gz KRUIAOQRAQRMCA-UHFFFAOYSA-N 0 0 438.962 2.537 10 0 IFAERN CCCCS(=O)(=O)c1cc2c(cc1NC(=O)Cc1ccc(F)cc1)n(C)c(=O)n2C ZINC000046146180 569586947 /nfs/dbraw/zinc/58/69/47/569586947.db2.gz RGFQUYVSTDDKNR-UHFFFAOYSA-N 0 0 433.505 2.771 10 0 IFAERN COC(=O)[C@]1(Cc2ccc(O)c(C[C@H]3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 ZINC000031156495 291344253 /nfs/dbraw/zinc/34/42/53/291344253.db2.gz FWHAYHIGJSFGKO-HOYKHHGWSA-N 0 0 440.448 2.798 10 0 IFAERN O=C(c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009490783 132319215 /nfs/dbraw/zinc/31/92/15/132319215.db2.gz HWNIBWDCLVUAML-UHFFFAOYSA-N 0 0 430.439 2.984 10 0 IFAERN CC(=O)c1ccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)NC3=O)CC2)cc1 ZINC000012201059 518305486 /nfs/dbraw/zinc/30/54/86/518305486.db2.gz RLUSOUKSTFGHRO-RUZDIDTESA-N 0 0 433.508 2.952 10 0 IFAERN CC(=O)N1CCC[C@H]1C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 ZINC000012387010 519554551 /nfs/dbraw/zinc/55/45/51/519554551.db2.gz CLUUXLDQILEEGQ-IBGZPJMESA-N 0 0 442.495 2.841 10 0 IFAERN CC(C)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1 ZINC000020902228 519659376 /nfs/dbraw/zinc/65/93/76/519659376.db2.gz XACNYOKAJFUUPU-MRXNPFEDSA-N 0 0 435.590 2.504 10 0 IFAERN CC(C)OCCNC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000012574444 519766858 /nfs/dbraw/zinc/76/68/58/519766858.db2.gz DMVQFUAEWBICQY-QFIPXVFZSA-N 0 0 425.529 2.711 10 0 IFAERN CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)[C@@H]3CCCO3)cc(=O)n21 ZINC000041089778 520051871 /nfs/dbraw/zinc/05/18/71/520051871.db2.gz OZCYRFARSLZLJB-KRWDZBQOSA-N 0 0 431.880 2.822 10 0 IFAERN CCCCCn1c2nnc(CN3C(=O)NC4(CCCCC4)C3=O)n2c2ccccc2c1=O ZINC000012533807 520333570 /nfs/dbraw/zinc/33/35/70/520333570.db2.gz PYWHKKWWWVFPBM-UHFFFAOYSA-N 0 0 436.516 2.989 10 0 IFAERN CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CC=C(c4ccccc4)CC3)cn2)CC1 ZINC000020994605 521034070 /nfs/dbraw/zinc/03/40/70/521034070.db2.gz STDFHYLFXFQZAW-UHFFFAOYSA-N 0 0 428.558 2.620 10 0 IFAERN CCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N1CCc2c([nH]c3ccccc32)C1 ZINC000012835648 521483702 /nfs/dbraw/zinc/48/37/02/521483702.db2.gz ASRIQQBMNFRYNU-QHCPKHFHSA-N 0 0 446.551 2.842 10 0 IFAERN CCCn1c2nn(CC(=O)Nc3cc(F)ccc3F)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000035480001 521640621 /nfs/dbraw/zinc/64/06/21/521640621.db2.gz ZEZVWIGQTUYZSO-UHFFFAOYSA-N 0 0 447.829 2.791 10 0 IFAERN CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N[C@H]3CCc4ccccc43)cc2)CC1 ZINC000012457776 521961353 /nfs/dbraw/zinc/96/13/53/521961353.db2.gz OHKPOONLCITQOR-QFIPXVFZSA-N 0 0 443.569 2.754 10 0 IFAERN COc1cc(CO[C@@H]2CN(C(=O)c3ccoc3C)CC(=O)N(C(C)C)C2)cc(OC)c1 ZINC000014748453 522500031 /nfs/dbraw/zinc/50/00/31/522500031.db2.gz JRYIKGWBFITZHH-HXUWFJFHSA-N 0 0 430.501 2.883 10 0 IFAERN COc1ccc(-c2nnc(-c3nc4ccccc4c(N[C@H]4CCS(=O)(=O)C4)n3)o2)cc1 ZINC000035509369 523252165 /nfs/dbraw/zinc/25/21/65/523252165.db2.gz CNXPSLLOFNPFRT-AWEZNQCLSA-N 0 0 437.481 2.954 10 0 IFAERN CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2ccc(C(=O)NC3CC3)cc2)n1 ZINC000036028367 523796255 /nfs/dbraw/zinc/79/62/55/523796255.db2.gz UJCSIEIKLPNCCA-UHFFFAOYSA-N 0 0 439.585 2.892 10 0 IFAERN COCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000021711976 523912289 /nfs/dbraw/zinc/91/22/89/523912289.db2.gz ILTNGMUWEQZIQR-IBGZPJMESA-N 0 0 429.904 2.960 10 0 IFAERN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2c[nH]c3ccccc23)cc1C ZINC000012585894 524034845 /nfs/dbraw/zinc/03/48/45/524034845.db2.gz ZKUNERBCKHAQBG-JOCHJYFZSA-N 0 0 434.540 2.534 10 0 IFAERN Cc1cc(C)c(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CC3CC3)C2)[nH]1 ZINC000014540254 524227520 /nfs/dbraw/zinc/22/75/20/524227520.db2.gz IIPIFDVJGBHUSR-UHFFFAOYSA-N 0 0 432.528 2.762 10 0 IFAERN COc1cccc2c1OCC(=O)N(c1ccc3c(c1)OCCO3)[C@H]2C(=O)NC1CCCC1 ZINC000021881703 524231749 /nfs/dbraw/zinc/23/17/49/524231749.db2.gz CRTCOOQGLJJSRJ-JOCHJYFZSA-N 0 0 438.480 2.992 10 0 IFAERN COc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)c4ccccc4)C2)[nH]c3=O)cc1 ZINC000012467634 524266035 /nfs/dbraw/zinc/26/60/35/524266035.db2.gz QETAKCIILWAFLQ-GOSISDBHSA-N 0 0 444.495 2.591 10 0 IFAERN COc1ccc(NC(=O)CSc2nnc3[nH]c(=O)c(-c4ccc(OC)cc4)nn32)cc1 ZINC000022720546 524517506 /nfs/dbraw/zinc/51/75/06/524517506.db2.gz JKSDFIQORSAZIT-UHFFFAOYSA-N 0 0 438.469 2.640 10 0 IFAERN C[C@@H](CNC(=O)CCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)c1ccccc1 ZINC000020981262 524647837 /nfs/dbraw/zinc/64/78/37/524647837.db2.gz BTHBISMKJOGKIJ-KRWDZBQOSA-N 0 0 443.569 2.940 10 0 IFAERN C[C@H]1CN2C(=O)Cc3c2c(ccc3S(=O)(=O)N2CCN(C3CCCCC3)CC2)S1 ZINC000020530277 524679699 /nfs/dbraw/zinc/67/96/99/524679699.db2.gz MGCRVMWTQFZFHB-HNNXBMFYSA-N 0 0 435.615 2.709 10 0 IFAERN Cc1nn(CCCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(=O)c2cc3occc3n21 ZINC000020866611 526278902 /nfs/dbraw/zinc/27/89/02/526278902.db2.gz FWPLIXYMFXUGNR-AWEZNQCLSA-N 0 0 436.468 2.979 10 0 IFAERN O=C(c1ccc(CSc2nc[nH]n2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000021335108 526672011 /nfs/dbraw/zinc/67/20/11/526672011.db2.gz FNVCPIISQUJRLP-UHFFFAOYSA-N 0 0 437.525 2.784 10 0 IFAERN O=C(c1ccc(F)cc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)sc3n2)CC1 ZINC000041085775 526689663 /nfs/dbraw/zinc/68/96/63/526689663.db2.gz HFCLWHJCESZYSV-UHFFFAOYSA-N 0 0 449.511 2.915 10 0 IFAERN O=C(CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)o2)C1=O)Nc1ccccc1F ZINC000033314439 526715179 /nfs/dbraw/zinc/71/51/79/526715179.db2.gz DCSOZAWQEHRRPW-LFIBNONCSA-N 0 0 431.445 2.930 10 0 IFAERN O=C(NCc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)no1)c1ccccc1 ZINC000021535024 526815661 /nfs/dbraw/zinc/81/56/61/526815661.db2.gz OUZUGVHPXCHXQR-UHFFFAOYSA-N 0 0 426.498 2.841 10 0 IFAERN O=C(CN1c2ccccc2OCCC1=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000012753280 526828571 /nfs/dbraw/zinc/82/85/71/526828571.db2.gz SURLJHMRSIBCSL-UHFFFAOYSA-N 0 0 434.418 2.565 10 0 IFAERN O=C(c1ccco1)N1CCN(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)CC1 ZINC000020531056 526829941 /nfs/dbraw/zinc/82/99/41/526829941.db2.gz GRNHDWAFDPMJNQ-JOCHJYFZSA-N 0 0 429.476 2.961 10 0 IFAERN Cc1nc(N2CCC[C@H]2C(=O)NCc2ccc(-n3cncn3)cc2)nc2ccc(F)cc12 ZINC000012036625 526966323 /nfs/dbraw/zinc/96/63/23/526966323.db2.gz VHTHCXLWJPIUSL-NRFANRHFSA-N 0 0 431.475 2.943 10 0 IFAERN O=C(Cc1ccccc1Br)N1CCN(Cc2nncn2-c2ccccc2)CC1 ZINC000077100525 527285225 /nfs/dbraw/zinc/28/52/25/527285225.db2.gz MWZQMMZGNCEVRK-UHFFFAOYSA-N 0 0 440.345 2.917 10 0 IFAERN O=C(Cn1nnnc1CN1CCc2ccccc2C1)N1CC[C@@H](c2cccc(Cl)c2)C1 ZINC000020906317 527432698 /nfs/dbraw/zinc/43/26/98/527432698.db2.gz FLZDUXWPPLRMBJ-HXUWFJFHSA-N 0 0 436.947 2.901 10 0 IFAERN COC(=O)[C@@H]1[C@@H](OC)[C@@H](OC)C[C@@H]2CN3CCc4c5ccc(OC)cc5[nH]c4[C@H]3C[C@@H]21 ZINC000004213849 555976790 /nfs/dbraw/zinc/97/67/90/555976790.db2.gz FPGCYQVKNKEGRQ-SXLQGMKLSA-N 0 0 428.529 2.935 10 0 in-man IFAERN COc1ccc(CCN2CC3=C(C2=O)[C@@H](c2ccc(F)cc2)NC(=O)N3C)cc1OC ZINC000004239569 555978461 /nfs/dbraw/zinc/97/84/61/555978461.db2.gz QODVNYADZRAEFI-OAQYLSRUSA-N 0 0 425.460 2.878 10 0 IFAERN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@](C)(C(=O)NCc3ccccc3)C2)cc1 ZINC000065059547 556310806 /nfs/dbraw/zinc/31/08/06/556310806.db2.gz GRLYPRXQGCAESE-JOCHJYFZSA-N 0 0 429.542 2.752 10 0 IFAERN CCOc1ccc(-n2c(=O)c3cccnc3nc2SCC(=O)Nc2cc(C)[nH]n2)cc1 ZINC000009830408 556311051 /nfs/dbraw/zinc/31/10/51/556311051.db2.gz DMSJVJQMUXXYCF-UHFFFAOYSA-N 0 0 436.497 2.942 10 0 IFAERN Cc1nonc1[C@@H]1CCCN1C(=O)COc1ccc(N(C)Cc2ccc(F)cc2)nn1 ZINC000012040338 556390739 /nfs/dbraw/zinc/39/07/39/556390739.db2.gz GQSPNLHGILGOTB-KRWDZBQOSA-N 0 0 426.452 2.686 10 0 IFAERN Cc1ccc(NS(=O)(=O)c2ccccc2)c(=O)n1CC(=O)N[C@@H](C)c1ccccc1 ZINC000065212431 556428965 /nfs/dbraw/zinc/42/89/65/556428965.db2.gz PZMNDUNDNDRAEF-KRWDZBQOSA-N 0 0 425.510 2.835 10 0 IFAERN O=C(NCCCN1CCOCC1)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1 ZINC000065241460 556445471 /nfs/dbraw/zinc/44/54/71/556445471.db2.gz UCXKHBRVQTYNRK-UHFFFAOYSA-N 0 0 438.553 2.808 10 0 IFAERN O=C(Nc1cccc(F)c1)c1nn(-c2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000036085920 556592852 /nfs/dbraw/zinc/59/28/52/556592852.db2.gz RULFUPCJEYHUFM-UHFFFAOYSA-N 0 0 434.402 2.973 10 0 IFAERN O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NC[C@H]1OCCc2ccccc21 ZINC000011965070 556677519 /nfs/dbraw/zinc/67/75/19/556677519.db2.gz RMDOMKWQDKKMGV-RDGATRHJSA-N 0 0 436.508 2.817 10 0 IFAERN COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCC[C@@H](C)C2)c2ccccc2c1=O ZINC000009775528 556694552 /nfs/dbraw/zinc/69/45/52/556694552.db2.gz SACRNEIUJFJPTN-QGZVFWFLSA-N 0 0 433.508 2.988 10 0 IFAERN COCc1nc(C)nc(N2CCN(C(=O)[C@H]3CCOC3)CC2)c1Cc1ccc(Cl)cc1 ZINC000096317985 557199197 /nfs/dbraw/zinc/19/91/97/557199197.db2.gz YVZLMMGGENSFKC-SFHVURJKSA-N 0 0 444.963 2.861 10 0 IFAERN COC(=O)c1cc(I)c(N(C)C)c(I)c1 ZINC000521399600 569182884 /nfs/dbraw/zinc/18/28/84/569182884.db2.gz KJJBCGUIAIHYMV-UHFFFAOYSA-N 0 0 431.011 2.748 10 0 IFAERN CS(=O)(=O)c1ccc(O[C@H]2COCCN(C(=O)Nc3ccc(F)cc3F)C2)cc1 ZINC000096269031 560054339 /nfs/dbraw/zinc/05/43/39/560054339.db2.gz BVHOHWTUANLPFI-OAHLLOKOSA-N 0 0 426.441 2.680 10 0 IFAERN CC(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)C(C)C)C[C@](C)(OC(C)=O)[C@@H]1CC=C(C)[C@H]12 ZINC000004098169 560195395 /nfs/dbraw/zinc/19/53/95/560195395.db2.gz YNZANXMCWKBMJS-JMFNMADFSA-N 0 0 436.501 2.726 10 0 in-vitro IFAERN Cc1c2cc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)ccc2oc1C(=O)N1CCN(C)CC1 ZINC000002459799 562928018 /nfs/dbraw/zinc/92/80/18/562928018.db2.gz IXUTVBUYTJYKMF-HZPDHXFCSA-N 0 0 433.574 2.795 10 0 IFAERN COc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2[C@@H](C)N2CCCCC2)cc1 ZINC000003393409 562935174 /nfs/dbraw/zinc/93/51/74/562935174.db2.gz VZIQACIQVWVNJZ-QGZVFWFLSA-N 0 0 445.589 2.774 10 0 IFAERN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(F)(F)F)n(C)c2=O)cc1 ZINC000003399260 562935221 /nfs/dbraw/zinc/93/52/21/562935221.db2.gz ROYBSVIFJZXZEQ-UHFFFAOYSA-N 0 0 431.436 2.687 10 0 IFAERN O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1cccnc1 ZINC000011665051 562978988 /nfs/dbraw/zinc/97/89/88/562978988.db2.gz YBAIPSKPTCQKCU-HSZRJFAPSA-N 0 0 430.508 2.881 10 0 IFAERN CCCn1c2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n(C)c2c(=O)n(CCC)c1=O ZINC000012405391 562981968 /nfs/dbraw/zinc/98/19/68/562981968.db2.gz SUWFXYGOTZTHAF-MDZDMXLPSA-N 0 0 442.516 2.913 10 0 IFAERN C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCCCC1 ZINC000012565139 562982699 /nfs/dbraw/zinc/98/26/99/562982699.db2.gz JTZGXNIDEZMAMC-GFCCVEGCSA-N 0 0 437.345 2.606 10 0 IFAERN C[C@@H]([NH3+])[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000027993787 563049051 /nfs/dbraw/zinc/04/90/51/563049051.db2.gz VMHBXZLMBJVYFA-MNOVXSKESA-N 0 0 432.402 2.675 10 0 IFAERN CCNC(=O)N=c1[nH]c2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1 ZINC000095566004 563183423 /nfs/dbraw/zinc/18/34/23/563183423.db2.gz BKUISYCLLXCBJV-CQSZACIVSA-N 0 0 428.468 2.801 10 0 IFAERN Cc1nc2c(c(N3C[C@@H](C)O[C@@H](C)C3)n1)CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)CC2 ZINC000035829318 568927833 /nfs/dbraw/zinc/92/78/33/568927833.db2.gz PYSFLOQQIIQWIL-OFVOXDDOSA-N 0 0 437.500 2.905 10 0 IFAERN COc1ccccc1[C@@H]1CC(c2ccccc2F)=NN1C(=O)CN1CCN(C(C)=O)CC1 ZINC000036341407 569079319 /nfs/dbraw/zinc/07/93/19/569079319.db2.gz DPFHJBPNQGQEKT-QFIPXVFZSA-N 0 0 438.503 2.676 10 0 IFAERN COc1ccc(NC(=O)N2C[C@@H]3C[C@H]2C[C@@H]3NS(=O)(=O)c2ccccc2)c(OC)c1 ZINC000169792779 569106443 /nfs/dbraw/zinc/10/64/43/569106443.db2.gz DCQHYCWEJVYJPQ-DOXZYTNZSA-N 0 0 431.514 2.677 10 0 IFAERN Cc1ccc(CS(=O)(=O)N2CCN(CCc3cn(C)c4ncccc34)CC2)cc1C ZINC000065164780 569112830 /nfs/dbraw/zinc/11/28/30/569112830.db2.gz HIXQIYQOQLUPIF-UHFFFAOYSA-N 0 0 426.586 2.880 10 0 IFAERN Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4c3ncnc4N3CCCCC3)CC2)c1 ZINC000065295028 569131349 /nfs/dbraw/zinc/13/13/49/569131349.db2.gz WKHPFDYIBHQVHG-UHFFFAOYSA-N 0 0 433.560 2.782 10 0 IFAERN CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cccc(Br)c1 ZINC000230444824 569259027 /nfs/dbraw/zinc/25/90/27/569259027.db2.gz ILKMPLIRXQSBNA-NNFUDEMPSA-N 0 0 427.291 2.615 10 0 IFAERN CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cccc(Br)c1 ZINC000230444798 569259064 /nfs/dbraw/zinc/25/90/64/569259064.db2.gz ILKMPLIRXQSBNA-MKSNKDDYSA-N 0 0 427.291 2.615 10 0 IFAERN CCOC(=O)[C@H](Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C ZINC000114846063 569265091 /nfs/dbraw/zinc/26/50/91/569265091.db2.gz YSLASSAESKIUFG-ZDUSSCGKSA-N 0 0 441.424 2.914 10 0 IFAERN COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)NC[C@@H]3CCCO3)no2)cc1 ZINC000096210157 569386512 /nfs/dbraw/zinc/38/65/12/569386512.db2.gz FXUGEVBTKNODBH-LEWJYISDSA-N 0 0 449.507 2.987 10 0 IFAERN O=C(c1ccc(F)cc1)N(CC1CC1)C[C@H]1CN(C[C@H](O)Cc2ccccc2)CCO1 ZINC000230150608 569439538 /nfs/dbraw/zinc/43/95/38/569439538.db2.gz UZZJONFKYUBXRD-DNQXCXABSA-N 0 0 426.532 2.982 10 0 IFAERN Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1 ZINC000201766557 569582775 /nfs/dbraw/zinc/58/27/75/569582775.db2.gz OHVKUJISCPKSER-AWEZNQCLSA-N 0 0 440.485 2.649 10 0 IFAERN