smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)NC2=O)cc1OC ZINC000001058328 194011524 /nfs/dbraw/zinc/01/15/24/194011524.db2.gz PFGQJXHCKYMDNR-AUWJEWJLSA-N 0 0 468.678 3.879 10 0 JHAERN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 ZINC000001372338 194106144 /nfs/dbraw/zinc/10/61/44/194106144.db2.gz LPEVUOCRHJVJLQ-UHFFFAOYSA-N 0 0 498.978 3.925 10 0 JHAERN COc1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)c(OC)c1 ZINC000003295576 194270185 /nfs/dbraw/zinc/27/01/85/194270185.db2.gz FREDTZPGSWYXGP-UHFFFAOYSA-N 0 0 487.541 3.781 10 0 JHAERN CSc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NCCC3=CCCCC3)c2=O)cc1 ZINC000003442504 194325686 /nfs/dbraw/zinc/32/56/86/194325686.db2.gz OEOXTDNGOLSDOU-NWXHSJKSSA-N 0 0 498.714 3.863 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccccc3Cl)c21 ZINC000004758495 194395067 /nfs/dbraw/zinc/39/50/67/194395067.db2.gz XUMZTMHKKMRAKB-UHFFFAOYSA-N 0 0 471.804 3.923 10 0 JHAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c21 ZINC000004758643 194395101 /nfs/dbraw/zinc/39/51/01/194395101.db2.gz NKESWEYLTDDUNP-UHFFFAOYSA-N 0 0 483.815 3.923 10 0 JHAERN CC(=O)N[C@@H]1C(=O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000090759537 519688553 /nfs/dbraw/zinc/68/85/53/519688553.db2.gz AYYVTZOWKSEYAH-GCFVYEKYSA-N 0 0 489.568 3.804 10 0 JHAERN CCCN1C(=O)c2c(C(=O)Nc3ccccc3CC)ncn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000035504711 521702336 /nfs/dbraw/zinc/70/23/36/521702336.db2.gz OUFITAHTNKUPRX-MHZLTWQESA-N 0 0 473.577 3.639 10 0 JHAERN COC(=O)c1c(NC(C)=O)c2cc(NCc3cc(OC)cc(OC)c3)cnc2n1C[C@H]1CCCO1 ZINC000014540075 521772230 /nfs/dbraw/zinc/77/22/30/521772230.db2.gz XFDHEGSCBXAOLK-GOSISDBHSA-N 0 0 482.537 3.590 10 0 JHAERN CCn1ncc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1C ZINC000033547790 523688308 /nfs/dbraw/zinc/68/83/08/523688308.db2.gz FCDOTEYNRFMNGN-GJFKPFFXSA-N 0 0 497.624 3.707 10 0 JHAERN COc1ccc(Cl)cc1N1CCN(c2nnc(C(=O)NC[C@H]3CCCO3)c3ccccc32)CC1 ZINC000034839059 524217991 /nfs/dbraw/zinc/21/79/91/524217991.db2.gz PRCOMRMTCFMJLO-GOSISDBHSA-N 0 0 481.984 3.527 10 0 JHAERN COc1ccccc1CC(=O)Nc1cnn(CC(=O)N(C)C[C@@]2(c3ccccc3)CC2(C)C)c1 ZINC000012279499 524386624 /nfs/dbraw/zinc/38/66/24/524386624.db2.gz PZVLTGFABKZAHK-HHHXNRCGSA-N 0 0 460.578 3.899 10 0 JHAERN COc1ccccc1[C@H]1CN(C(=O)c2ccccc2C)C[C@@H]1C(=O)NCc1ccc2c(c1)OCO2 ZINC000036055103 524817257 /nfs/dbraw/zinc/81/72/57/524817257.db2.gz AKVAJTPKCBKATK-PKTZIBPZSA-N 0 0 472.541 3.905 10 0 JHAERN C[C@]1(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21 ZINC000004092170 525190374 /nfs/dbraw/zinc/19/03/74/525190374.db2.gz DSTWXPFBBCAQMC-LEAFIULHSA-N 0 0 483.572 3.688 10 0 JHAERN C[C@]1(C2CCN(C(=O)c3csc4c3CCCC4)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O ZINC000014880818 525239641 /nfs/dbraw/zinc/23/96/41/525239641.db2.gz ZLBDJZKFHFWWMI-HHHXNRCGSA-N 0 0 477.630 3.957 10 0 JHAERN C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@H](COCc2cccc(C(F)(F)F)c2)C1 ZINC000022639521 525257506 /nfs/dbraw/zinc/25/75/06/525257506.db2.gz LPAYLAWFVOKARG-UTKZUKDTSA-N 0 0 480.483 3.764 10 0 JHAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3ccc(F)cc3)n12 ZINC000033292114 526217258 /nfs/dbraw/zinc/21/72/58/526217258.db2.gz ARGXCKDIVWBPBL-UHFFFAOYSA-N 0 0 453.543 3.699 10 0 JHAERN Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)CCCn4cncn4)c(C)o3)c2)s1 ZINC000014885587 526224526 /nfs/dbraw/zinc/22/45/26/526224526.db2.gz WMOMNWGPVDAUFF-UHFFFAOYSA-N 0 0 464.551 3.960 10 0 JHAERN O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCCc1ccccc1C(F)(F)F ZINC000012219132 526563257 /nfs/dbraw/zinc/56/32/57/526563257.db2.gz FKTIMVZJKOIJEP-QHCPKHFHSA-N 0 0 462.468 3.765 10 0 JHAERN O=C(NCc1ccc(F)cc1)c1ccc2ccnc(N3CCN(C(=O)c4ccco4)CC3)c2c1 ZINC000065002589 526673901 /nfs/dbraw/zinc/67/39/01/526673901.db2.gz NDWRRXNNLVQGIW-UHFFFAOYSA-N 0 0 458.493 3.859 10 0 JHAERN O=C(CN1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21)NCCc1ccccc1 ZINC000037519427 526708703 /nfs/dbraw/zinc/70/87/03/526708703.db2.gz YGDWAGCJIPIKJP-UHFFFAOYSA-N 0 0 478.932 3.686 10 0 JHAERN O=C(CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21)Nc1ccccc1F ZINC000035446043 526718514 /nfs/dbraw/zinc/71/85/14/526718514.db2.gz MNUVIURCABOXHH-JOCHJYFZSA-N 0 0 464.541 3.796 10 0 JHAERN Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2 ZINC000014743302 527545336 /nfs/dbraw/zinc/54/53/36/527545336.db2.gz NGKWHGVWEYNJKG-OAQYLSRUSA-N 0 0 464.997 3.798 10 0 JHAERN Nn1c(SCC(=O)Nc2nnc(SCCCc3ccccc3)s2)nnc1-c1ccccc1 ZINC000020522079 527584388 /nfs/dbraw/zinc/58/43/88/527584388.db2.gz TZNQOENORGJKEX-UHFFFAOYSA-N 0 0 483.648 3.966 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(F)c3)c21 ZINC000002601849 554240436 /nfs/dbraw/zinc/24/04/36/554240436.db2.gz JCJMDZOIEIMKOE-UHFFFAOYSA-N 0 0 483.359 3.690 10 0 JHAERN C[C@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1 ZINC000009559579 555355084 /nfs/dbraw/zinc/35/50/84/555355084.db2.gz MHBFPZZVOZDJEJ-HOCLYGCPSA-N 0 0 471.442 3.801 10 0 JHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CC(=O)Nc3cc(Cl)ccc3C)c21 ZINC000009560342 555356549 /nfs/dbraw/zinc/35/65/49/555356549.db2.gz SVGPYHPYFNADFT-UHFFFAOYSA-N 0 0 485.787 3.732 10 0 JHAERN CC(=O)Oc1ccc2c(c1OC(C)=O)O[C@]1(C[C@H]2c2ccccc2)CC(C)(C)NC(=S)N1 ZINC000020310592 555769333 /nfs/dbraw/zinc/76/93/33/555769333.db2.gz LSMPSJDJLZEMRF-MHECFPHRSA-N 0 0 454.548 3.794 10 0 JHAERN CCOC(=O)C1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)CC1 ZINC000011964461 555871142 /nfs/dbraw/zinc/87/11/42/555871142.db2.gz ZOVIWPBMHHRQJZ-UHFFFAOYSA-N 0 0 453.568 3.731 10 0 JHAERN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)Nc1cccc(S(=O)(=O)N4CCCCCC4)c1)(C3)C2 ZINC000032960669 563109736 /nfs/dbraw/zinc/10/97/36/563109736.db2.gz PHUQUSJFPMXRFC-KVEMZPMDSA-N 0 0 473.639 3.665 10 0 JHAERN CSc1cccc(NC(=O)Cn2ncc3c2ncnc3N2CCN(c3ccccc3)CC2)c1 ZINC000064761567 569626182 /nfs/dbraw/zinc/62/61/82/569626182.db2.gz LARQJUMYNMZQIY-UHFFFAOYSA-N 0 0 459.579 3.514 10 0 JHAERN CCOC(=O)C1CCN(C(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)CC1 ZINC000034138538 569639715 /nfs/dbraw/zinc/63/97/15/569639715.db2.gz XNHAEGDCNVOUQO-UHFFFAOYSA-N 0 0 476.455 3.839 10 0 JHAERN CN1OC[C@@H](S(=O)(=O)NCCc2ccccc2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738957 569654653 /nfs/dbraw/zinc/65/46/53/569654653.db2.gz JSALALJHNGLYLK-RPBOFIJWSA-N 0 0 452.576 3.714 10 0 JHAERN CCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)c1C ZINC000035510485 569698196 /nfs/dbraw/zinc/69/81/96/569698196.db2.gz HPIBVFKVWXVFQR-UHFFFAOYSA-N 0 0 450.605 3.682 10 0 JHAERN O=C(Nc1nnc(-c2ccc(F)cc2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000035729107 569708978 /nfs/dbraw/zinc/70/89/78/569708978.db2.gz DWJOSKLOEKGMTJ-INIZCTEOSA-N 0 0 466.947 3.789 10 0 JHAERN CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]21 ZINC000095680316 569728454 /nfs/dbraw/zinc/72/84/54/569728454.db2.gz VZYFPJYRFFDDKS-GJULNNQYSA-N 0 0 490.637 3.740 10 0 biogenic JHAERN Cc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCc2ccccc2)N3C(=O)c2ccccc2)c1 ZINC000035986867 569743116 /nfs/dbraw/zinc/74/31/16/569743116.db2.gz VVWLIQHLDGMPOK-SANMLTNESA-N 0 0 497.595 3.785 10 0 JHAERN O=C1C(=O)N(C2CCCCC2)C/C1=C\c1ccc(/C=C2\CN(C3CCCCC3)C(=O)C2=O)cc1 ZINC000048533042 569846173 /nfs/dbraw/zinc/84/61/73/569846173.db2.gz JROLFWGGMNLWRA-YHARCJFQSA-N 0 0 460.574 3.941 10 0 JHAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2N2CCCC[C@H]2C)C1 ZINC000248083458 570073569 /nfs/dbraw/zinc/07/35/69/570073569.db2.gz JRBRQIAWWLQMSW-UYAOXDASSA-N 0 0 466.582 3.946 10 0 JHAERN COC(=O)/C=C\CCCC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O ZINC000263617591 570173305 /nfs/dbraw/zinc/17/33/05/570173305.db2.gz OQJPECNPQXRFAT-ASVYHDTGSA-N 0 0 472.500 3.649 10 0 JHAERN O=C(N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccccc4)ccc3NC(=O)[C@@H]2C1)c1cccnc1 ZINC000015709392 291516325 /nfs/dbraw/zinc/51/63/25/291516325.db2.gz OSLBXKDJQRYCFR-QOFJTXBASA-N 0 0 452.514 3.607 10 0 JHAERN COc1ccccc1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000009831284 194981203 /nfs/dbraw/zinc/98/12/03/194981203.db2.gz KHTGYYLXKKDQSL-UHFFFAOYSA-N 0 0 481.556 3.659 10 0 JHAERN C[C@@H](Sc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000009947147 195030775 /nfs/dbraw/zinc/03/07/75/195030775.db2.gz TWTCBAXRJKOGFN-MRXNPFEDSA-N 0 0 499.552 3.941 10 0 JHAERN CCOc1ccccc1-n1c(=O)c2ccccc2nc1S[C@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000021352443 195296852 /nfs/dbraw/zinc/29/68/52/195296852.db2.gz LIANAJXFNCNQCU-SJORKVTESA-N 0 0 453.564 3.560 10 0 JHAERN CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H](c2cccnc2)N2CCOCC2)C3)s1 ZINC000019595691 518295755 /nfs/dbraw/zinc/29/57/55/518295755.db2.gz WISLIWGPCMUXCJ-HYBUGGRVSA-N 0 0 495.576 3.645 10 0 JHAERN CC(=O)N1CCN(c2nc3nn(Cc4ccccc4)c(N)c3c(-c3ccc(C(C)C)cc3)n2)CC1 ZINC000037360896 519594368 /nfs/dbraw/zinc/59/43/68/519594368.db2.gz UHLZMSVFDVYCGJ-UHFFFAOYSA-N 0 0 469.593 3.916 10 0 JHAERN CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)O[C@@H]1OCc1ccccc1 ZINC000044699116 519691075 /nfs/dbraw/zinc/69/10/75/519691075.db2.gz JUMIDJUZUBPQHV-JPHCZMGXSA-N 0 0 491.584 3.596 10 0 in-vitro JHAERN CC(C)CCn1c2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n2c2ccccc2c1=O ZINC000017727124 519701072 /nfs/dbraw/zinc/70/10/72/519701072.db2.gz DEUWHKYLLBTKBD-JOCHJYFZSA-N 0 0 491.617 3.783 10 0 JHAERN CC(C)NC(=O)CCn1c2nnc(SCc3cccc(Cl)c3)n2c2ccccc2c1=O ZINC000033291989 519704590 /nfs/dbraw/zinc/70/45/90/519704590.db2.gz YZZILPLSEZYQKX-UHFFFAOYSA-N 0 0 455.971 3.905 10 0 JHAERN CC(C)CN1C[C@H](OCc2ccccc2F)CN(Cc2ccc(Sc3nncn3C)o2)CC1=O ZINC000014538205 519732669 /nfs/dbraw/zinc/73/26/69/519732669.db2.gz VGGOSJMYSAKJQY-HXUWFJFHSA-N 0 0 487.601 3.584 10 0 JHAERN CCCC[C@H](CC)CNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000004757972 521174330 /nfs/dbraw/zinc/17/43/30/521174330.db2.gz GVVPHCSAVWZEQC-INIZCTEOSA-N 0 0 487.460 3.855 10 0 JHAERN CCOC(=O)[C@H]1CCCCN1C(=O)c1ccc(-n2cc(NC(=O)Cc3cccc(F)c3)cn2)cc1 ZINC000014959588 521285318 /nfs/dbraw/zinc/28/53/18/521285318.db2.gz MPFYBXNGOUGFSR-HSZRJFAPSA-N 0 0 478.524 3.750 10 0 JHAERN CCCn1c2nnc(SCC(=O)c3ccccc3)n2c2cc(C(=O)NCC(C)C)ccc2c1=O ZINC000033256651 521641940 /nfs/dbraw/zinc/64/19/40/521641940.db2.gz USSUUPPEPGDKDK-UHFFFAOYSA-N 0 0 477.590 3.815 10 0 JHAERN COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4ccccc4OC)sc(=S)n3c2c1 ZINC000033251413 522179768 /nfs/dbraw/zinc/17/97/68/522179768.db2.gz ZBDPDRGOIUETIE-UHFFFAOYSA-N 0 0 455.517 3.709 10 0 JHAERN COC[C@@H]1OC[C@]2(C)[C@@H](CC[C@]3(C)[C@H]2CC[C@@H](O)[C@H]3CC(=O)NCc2cc(F)cc(F)c2)O1 ZINC000004236867 522514573 /nfs/dbraw/zinc/51/45/73/522514573.db2.gz QVFUOVPTBJKECW-IWGWFBSKSA-N 0 0 467.553 3.553 10 0 biogenic JHAERN COc1cc(OC)cc(-n2nnc(-c3nsc(Nc4ccc(OC)c(OC)c4)n3)c2C)c1 ZINC000033302126 522842346 /nfs/dbraw/zinc/84/23/46/522842346.db2.gz APHOLQVQYACQSH-UHFFFAOYSA-N 0 0 454.512 3.872 10 0 JHAERN COc1ccc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)c(OC)c1OC ZINC000014962156 523717525 /nfs/dbraw/zinc/71/75/25/523717525.db2.gz REEJYYFGOMXNOL-SFHVURJKSA-N 0 0 498.605 3.553 10 0 JHAERN COc1ccc(OCC(=O)N2CCC(C(=O)NCc3csc(-c4ccccc4)n3)CC2)cc1 ZINC000021708057 524927194 /nfs/dbraw/zinc/92/71/94/524927194.db2.gz SWWCEIKWNPYCLW-UHFFFAOYSA-N 0 0 465.575 3.753 10 0 JHAERN COc1cccc(CN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)c1 ZINC000014751268 525956009 /nfs/dbraw/zinc/95/60/09/525956009.db2.gz JMBCNMSZWZBQHP-UHFFFAOYSA-N 0 0 473.602 3.885 10 0 JHAERN O=C(N[C@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000036208653 526989531 /nfs/dbraw/zinc/98/95/31/526989531.db2.gz OXZAYGVPZIVRMZ-QHCPKHFHSA-N 0 0 469.532 3.628 10 0 JHAERN O=C(Nc1ccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)NC[C@@H]2CCCO2)cc1)c1ccco1 ZINC000036215854 527258594 /nfs/dbraw/zinc/25/85/94/527258594.db2.gz FYNVWJXJGXTQRQ-XWGVYQGASA-N 0 0 489.528 3.889 10 0 JHAERN C[C@H]1CCCC[C@H]1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604601 555431505 /nfs/dbraw/zinc/43/15/05/555431505.db2.gz AURYCSSMZFKYFN-KBXCAEBGSA-N 0 0 497.455 3.607 10 0 JHAERN CC(C)CCn1c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2c2ccccc2c1=O ZINC000009831576 555534091 /nfs/dbraw/zinc/53/40/91/555534091.db2.gz JBJSENMZFLASPX-UHFFFAOYSA-N 0 0 490.583 3.511 10 0 JHAERN COc1cc(-c2noc(-c3ccc(CSc4nccc(=O)[nH]4)cc3)n2)cc(OC)c1OC ZINC000020228342 555719073 /nfs/dbraw/zinc/71/90/73/555719073.db2.gz NHPNSIOWENFZHO-UHFFFAOYSA-N 0 0 452.492 3.805 10 0 JHAERN COc1ccccc1CCNC(=O)[C@H]1C[C@@H](c2ccc(OC)c(OC)c2)CN(C(=O)NC(C)C)C1 ZINC000034733040 569653528 /nfs/dbraw/zinc/65/35/28/569653528.db2.gz ABMWFTGIWMVBRC-YADHBBJMSA-N 0 0 483.609 3.595 10 0 JHAERN O=C(Cc1ccc(F)cc1)N1CCc2nc(N3CCOCC3)nc(Oc3ccc(F)cc3F)c2C1 ZINC000034757603 569656897 /nfs/dbraw/zinc/65/68/97/569656897.db2.gz PZZZUJMDDAXFAC-UHFFFAOYSA-N 0 0 484.478 3.650 10 0 JHAERN O=C(Cc1cc(F)ccc1F)N1CCc2[nH]nc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C1 ZINC000034809814 569661313 /nfs/dbraw/zinc/66/13/13/569661313.db2.gz WVKBRYPOOOTEFC-UHFFFAOYSA-N 0 0 478.543 3.910 10 0 JHAERN O=C(NCc1cccnc1)c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc21 ZINC000034838388 569666648 /nfs/dbraw/zinc/66/66/48/569666648.db2.gz YQXXPMNLDUOOJX-UHFFFAOYSA-N 0 0 458.953 3.935 10 0 JHAERN COc1cccc([C@@H](CN2CCN(C(=O)c3cc(C)n(C)n3)CC2)OCc2ccc(C)cc2)c1 ZINC000034915553 569671831 /nfs/dbraw/zinc/67/18/31/569671831.db2.gz YMKFCQPDDGKNRP-AREMUKBSSA-N 0 0 462.594 3.761 10 0 JHAERN COc1ccc(-c2nc(NC[C@H]3CCCO3)nc3nn(-c4ccc(F)cc4)c(N)c32)c(F)c1 ZINC000035929109 569731256 /nfs/dbraw/zinc/73/12/56/569731256.db2.gz UOSKIZIACBZAPK-MRXNPFEDSA-N 0 0 452.465 3.942 10 0 JHAERN CCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1ccccc1C ZINC000035987463 569743424 /nfs/dbraw/zinc/74/34/24/569743424.db2.gz LYOBVDMMZNXVDM-QFIPXVFZSA-N 0 0 483.996 3.648 10 0 JHAERN Cc1ccc(C2=NN(C(=O)CN3CCC4(CC3)OCCO4)[C@@H](c3ccc4c(c3)OCO4)C2)c(C)c1 ZINC000036343075 569766183 /nfs/dbraw/zinc/76/61/83/569766183.db2.gz YLUZVBBIAUFSBM-HSZRJFAPSA-N 0 0 477.561 3.549 10 0 JHAERN O=C1c2ccccc2C(=O)N1CCCCC1(CCCCN2C(=O)c3ccccc3C2=O)OCCO1 ZINC000048533489 569846260 /nfs/dbraw/zinc/84/62/60/569846260.db2.gz SBKVPKHIHMKZDV-UHFFFAOYSA-N 0 0 476.529 3.663 10 0 JHAERN COc1ccc(C(=O)C(=CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)c2ccc(OC)cc2)cc1 ZINC000048553202 569846675 /nfs/dbraw/zinc/84/66/75/569846675.db2.gz FSEHKULTMRJEGL-PXLXIMEGSA-N 0 0 497.598 3.973 10 0 JHAERN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)cc1 ZINC000169684370 569871309 /nfs/dbraw/zinc/87/13/09/569871309.db2.gz LTSYMGSWVPHCEO-GNNIYOBUSA-N 0 0 490.559 3.900 10 0 JHAERN Cc1ccc(Cn2c3nnc(SCC(=O)NCc4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000003511848 194334333 /nfs/dbraw/zinc/33/43/33/194334333.db2.gz AESVJDIYXJUCEN-UHFFFAOYSA-N 0 0 469.570 3.809 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C ZINC000003769720 194360873 /nfs/dbraw/zinc/36/08/73/194360873.db2.gz GEHDIGWGKGSKAG-CVGPFBNFSA-N 0 0 480.561 3.725 10 0 JHAERN C[C@@]1(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21 ZINC000004092169 194376800 /nfs/dbraw/zinc/37/68/00/194376800.db2.gz DSTWXPFBBCAQMC-LSYYVWMOSA-N 0 0 483.572 3.688 10 0 JHAERN C[C@]1(C(=O)N(c2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21 ZINC000004092168 194376807 /nfs/dbraw/zinc/37/68/07/194376807.db2.gz DSTWXPFBBCAQMC-LBNVMWSVSA-N 0 0 483.572 3.688 10 0 JHAERN COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)cc1 ZINC000009596631 194795420 /nfs/dbraw/zinc/79/54/20/194795420.db2.gz MILDETNIXCUNPD-AREMUKBSSA-N 0 0 497.599 3.897 10 0 JHAERN CC1CCC(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)CC1 ZINC000009831329 194981206 /nfs/dbraw/zinc/98/12/06/194981206.db2.gz MMMKXOZHOBVYLF-UHFFFAOYSA-N 0 0 461.541 3.859 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCCC[C@H]3CC)c21 ZINC000009841369 194988900 /nfs/dbraw/zinc/98/89/00/194988900.db2.gz SSTVUMCGDTYNAF-QGZVFWFLSA-N 0 0 485.444 3.703 10 0 JHAERN COc1ccc(NC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)c(OC)c1 ZINC000020617784 195189457 /nfs/dbraw/zinc/18/94/57/195189457.db2.gz XEEUEGZRHKYTEV-UHFFFAOYSA-N 0 0 498.586 3.979 10 0 JHAERN CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1ccc(OCC)cc1 ZINC000020932315 195251498 /nfs/dbraw/zinc/25/14/98/195251498.db2.gz IZNHLBIQQODUKD-OAQYLSRUSA-N 0 0 456.539 3.594 10 0 JHAERN CCOc1ccc(CCNC(=O)c2noc3nc(C)nc(N4CCCCC4)c23)cc1OCC ZINC000021919998 195333500 /nfs/dbraw/zinc/33/35/00/195333500.db2.gz RPFIUEQWTDGXPM-UHFFFAOYSA-N 0 0 453.543 3.686 10 0 JHAERN COc1ccc(Cl)cc1NC(=O)Cn1c2ccsc2c(=O)n(-c2ccccc2F)c1=O ZINC000057490622 195346896 /nfs/dbraw/zinc/34/68/96/195346896.db2.gz YZZZAMVEQJKRIX-UHFFFAOYSA-N 0 0 459.886 3.654 10 0 JHAERN CC(C)CNC(=O)[C@@H](NC(=O)c1ccccc1F)C1CCN(C(=O)CCc2ccccc2)CC1 ZINC000036208352 519739493 /nfs/dbraw/zinc/73/94/93/519739493.db2.gz SVNGQXOUVWJDLR-VWLOTQADSA-N 0 0 467.585 3.568 10 0 JHAERN CCOCCCNC(=O)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1 ZINC000021867836 519895432 /nfs/dbraw/zinc/89/54/32/519895432.db2.gz NCPMWDIIHMWMHG-UHFFFAOYSA-N 0 0 459.428 3.825 10 0 JHAERN CCN(C(=O)c1ccc(CNc2c(=O)c(=O)c2N2CCC(C)CC2)cc1)c1ccc(OC)cc1 ZINC000008912598 520083338 /nfs/dbraw/zinc/08/33/38/520083338.db2.gz WZFLSGAOBIOIQK-UHFFFAOYSA-N 0 0 461.562 3.806 10 0 JHAERN CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(Cc1cc3c(c(OC)c1)OCO3)CC2 ZINC000014749028 521604793 /nfs/dbraw/zinc/60/47/93/521604793.db2.gz WDIOEIFPHIWNNN-UHFFFAOYSA-N 0 0 477.561 3.988 10 0 JHAERN COC(=O)c1cccc(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)c2cnn4cccnc24)C3)c1 ZINC000014963634 522187682 /nfs/dbraw/zinc/18/76/82/522187682.db2.gz IUEDGRIKLJFLKP-GOSISDBHSA-N 0 0 462.893 3.570 10 0 JHAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(Cc3ccccc3Cl)nc1n(C(C)C)c2=O ZINC000023126057 522219584 /nfs/dbraw/zinc/21/95/84/522219584.db2.gz IEIROFRNTZLCIE-OAHLLOKOSA-N 0 0 467.957 3.622 10 0 JHAERN COC(=O)c1cccc(N2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccc(OC)cc2)c1 ZINC000065074990 522220220 /nfs/dbraw/zinc/22/02/20/522220220.db2.gz OXCQJWCBPRXIFW-HHHXNRCGSA-N 0 0 458.514 3.760 10 0 JHAERN COc1ccc(CNC(=O)CN2C(=O)CN(C(=O)Nc3ccc(C)cc3)c3ccccc32)c(OC)c1 ZINC000064971497 524050241 /nfs/dbraw/zinc/05/02/41/524050241.db2.gz DFAHDKQYMYFCLX-UHFFFAOYSA-N 0 0 488.544 3.714 10 0 JHAERN COc1cccc([C@H]2CN(C(=O)CC(C)C)C[C@@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1 ZINC000036062339 524179058 /nfs/dbraw/zinc/17/90/58/524179058.db2.gz WBGNBLZXCHVGNV-RPBOFIJWSA-N 0 0 463.622 3.941 10 0 JHAERN COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000020377602 524609739 /nfs/dbraw/zinc/60/97/39/524609739.db2.gz GBBLLWWXOAYTFU-QFIPXVFZSA-N 0 0 461.543 3.772 10 0 JHAERN Cc1ccc2[nH]c(SCC(=O)Nc3nonc3NC(=O)c3ccc(Br)cc3)nc2c1 ZINC000020407749 526100888 /nfs/dbraw/zinc/10/08/88/526100888.db2.gz JUDMVRFIFNOFQJ-UHFFFAOYSA-N 0 0 487.339 4.000 10 0 JHAERN O=C(NCCn1nnc2cc(C(=O)N3CCCCC3)ccc21)Nc1ccccc1C(F)(F)F ZINC000064956891 526477923 /nfs/dbraw/zinc/47/79/23/526477923.db2.gz OUFLIHNQUPREGK-UHFFFAOYSA-N 0 0 460.460 3.898 10 0 JHAERN O=C(NCCn1nc(Br)c(Br)c1Br)c1ccccc1 ZINC000002162926 526478386 /nfs/dbraw/zinc/47/83/86/526478386.db2.gz QYZHCQLHAYMWFA-UHFFFAOYSA-N 0 0 451.944 3.601 10 0 JHAERN O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H]1CCCO1 ZINC000020272203 526734111 /nfs/dbraw/zinc/73/41/11/526734111.db2.gz DJBJWQPNMITKFP-RUZDIDTESA-N 0 0 475.589 3.767 10 0 JHAERN Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)[C@@H](c3cccnc3)N3CCOCC3)C2)n1 ZINC000014971375 527288003 /nfs/dbraw/zinc/28/80/03/527288003.db2.gz KNJKWCIZLVIRNA-RPLLCQBOSA-N 0 0 471.605 3.550 10 0 JHAERN CCOC(=O)[C@@H]1[C@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000001589576 553979844 /nfs/dbraw/zinc/97/98/44/553979844.db2.gz WZSATTMCUDKXNP-SLSDLSHTSA-N 0 0 455.507 3.645 10 0 JHAERN CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000001587935 553979913 /nfs/dbraw/zinc/97/99/13/553979913.db2.gz NCKUASWULOOIHH-GNKBHMEESA-N 0 0 469.534 3.948 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@H]3CCCC[C@@H]3C)c21 ZINC000002601845 554240377 /nfs/dbraw/zinc/24/03/77/554240377.db2.gz ASXLGELHGRYTTP-YOEHRIQHSA-N 0 0 485.444 3.607 10 0 JHAERN O=C(COC(=O)CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1)Nc1ccccc1F ZINC000009529618 555323859 /nfs/dbraw/zinc/32/38/59/555323859.db2.gz FJISVIXSVHNPNR-UHFFFAOYSA-N 0 0 473.526 3.861 10 0 JHAERN Cc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1 ZINC000009831368 555533513 /nfs/dbraw/zinc/53/35/13/555533513.db2.gz YDPRRYOSESJVSI-UHFFFAOYSA-N 0 0 479.584 3.887 10 0 JHAERN CC(C)OCCCn1c2nnc(CCC(=O)NCc3ccccc3Cl)n2c2ccccc2c1=O ZINC000009831609 555534354 /nfs/dbraw/zinc/53/43/54/555534354.db2.gz KENUCLPGDMZPBM-UHFFFAOYSA-N 0 0 481.984 3.762 10 0 JHAERN O=C1CS(=O)(=O)[C@@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccc(Cl)cc1 ZINC000020577349 555831972 /nfs/dbraw/zinc/83/19/72/555831972.db2.gz GDVPSABCXWBUHZ-QHCPKHFHSA-N 0 0 470.909 3.640 10 0 JHAERN CC[C@H]1c2cccn2CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O ZINC000011872417 555847617 /nfs/dbraw/zinc/84/76/17/555847617.db2.gz KGBPXYURJMJGNP-LVXARBLLSA-N 0 0 451.542 3.950 10 0 JHAERN COc1ccc(CC(=O)N2CCO[C@@H](COCc3cccc(C(F)(F)F)c3)C2)c(OC)c1OC ZINC000022663961 555941170 /nfs/dbraw/zinc/94/11/70/555941170.db2.gz QRIBWCGKWSKYLX-LJQANCHMSA-N 0 0 483.483 3.718 10 0 JHAERN O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000008598182 562944916 /nfs/dbraw/zinc/94/49/16/562944916.db2.gz UHHMIHHAKUABOZ-AWEZNQCLSA-N 0 0 456.471 3.502 10 0 JHAERN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(Cl)c3C)c2)CC1 ZINC000008680501 562950977 /nfs/dbraw/zinc/95/09/77/562950977.db2.gz LIYHLWPQLGWXJM-UHFFFAOYSA-N 0 0 483.949 3.503 10 0 JHAERN CC(C)(C)OC(=O)NC1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)CC1 ZINC000029396375 563102194 /nfs/dbraw/zinc/10/21/94/563102194.db2.gz FJUVJQLLOYSPKZ-RPBOFIJWSA-N 0 0 496.627 3.967 10 0 JHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1cc(C)ccc1C ZINC000055042039 569590508 /nfs/dbraw/zinc/59/05/08/569590508.db2.gz GAVNWPMLHWIXPU-NOZRDPDXSA-N 0 0 460.578 3.652 10 0 JHAERN CCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000034829633 569663122 /nfs/dbraw/zinc/66/31/22/569663122.db2.gz UKAGGTRJSWWSGI-CJAUYULYSA-N 0 0 455.624 3.564 10 0 JHAERN Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000035769482 569710549 /nfs/dbraw/zinc/71/05/49/569710549.db2.gz STJXIZWPHJYTFR-UHFFFAOYSA-N 0 0 450.608 3.812 10 0 JHAERN Cc1cccc(C(=O)N2[C@H](C(=O)NCC(C)C)COC23CCN(C(=O)c2ccc(F)cc2F)CC3)c1 ZINC000035987161 569743312 /nfs/dbraw/zinc/74/33/12/569743312.db2.gz DRBOOPVRXOOHOB-QHCPKHFHSA-N 0 0 499.558 3.519 10 0 JHAERN CC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000036216723 569757358 /nfs/dbraw/zinc/75/73/58/569757358.db2.gz DEMWUJCWYRTARF-RPWUZVMVSA-N 0 0 458.518 3.727 10 0 JHAERN CCOCCOc1nc(-c2ccco2)n(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1 ZINC000037385140 569786118 /nfs/dbraw/zinc/78/61/18/569786118.db2.gz XXPNWTYSJRIQDV-UHFFFAOYSA-N 0 0 472.498 3.883 10 0 JHAERN CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000248317524 570077436 /nfs/dbraw/zinc/07/74/36/570077436.db2.gz NCKUASWULOOIHH-USZFVNFHSA-N 0 0 469.534 3.948 10 0 JHAERN Cc1ccc(Cn2c3nnc(SCC(=O)N4CCCC[C@@H]4C)n3c3ccccc3c2=O)cc1 ZINC000003492155 194332834 /nfs/dbraw/zinc/33/28/34/194332834.db2.gz BUPJRUNUOCXYSO-SFHVURJKSA-N 0 0 461.591 3.894 10 0 JHAERN O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](n3nnnc3Sc3ccccc3)CO[C@H]12 ZINC000004259272 194386525 /nfs/dbraw/zinc/38/65/25/194386525.db2.gz WDBBOJBYDPUEQB-BSDSXHPESA-N 0 0 493.467 3.799 10 0 JHAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCC3=CCCCC3)c21 ZINC000004758578 194394987 /nfs/dbraw/zinc/39/49/87/194394987.db2.gz YGVYGEQTFYRNBG-UHFFFAOYSA-N 0 0 453.402 3.917 10 0 JHAERN COc1ccc(C(=O)Nc2cnc(N3CCC([N@H+](C)CCCOC(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000096399426 130077090 /nfs/dbraw/zinc/07/70/90/130077090.db2.gz GBZGFPBTYKKSPT-UHFFFAOYSA-N 0 0 484.597 3.756 10 0 JHAERN CC(C)Cn1c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000033254964 519490243 /nfs/dbraw/zinc/49/02/43/519490243.db2.gz ZTQNTFKWSKIALZ-UHFFFAOYSA-N 0 0 455.971 3.762 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@@H]3CCCC[C@@H]3C)c21 ZINC000002601846 521155803 /nfs/dbraw/zinc/15/58/03/521155803.db2.gz ASXLGELHGRYTTP-WMLDXEAASA-N 0 0 485.444 3.607 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2c2ccc(F)cc2c1=O ZINC000033255083 521641262 /nfs/dbraw/zinc/64/12/62/521641262.db2.gz MGQRHGZYXAPIRL-UHFFFAOYSA-N 0 0 475.933 3.986 10 0 JHAERN CCCn1c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc2c1=O ZINC000009508549 521642317 /nfs/dbraw/zinc/64/23/17/521642317.db2.gz KGHRLCHZNFQNHT-HXUWFJFHSA-N 0 0 493.564 3.907 10 0 JHAERN COC[C@@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[nH]1 ZINC000036207090 522399897 /nfs/dbraw/zinc/39/98/97/522399897.db2.gz JMSGZCANQVRZIS-KRWDZBQOSA-N 0 0 453.564 3.871 10 0 JHAERN COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(C)c(C)c3c2)CN1Cc1cc(C)c(OC)cc1C ZINC000014987231 523788749 /nfs/dbraw/zinc/78/87/49/523788749.db2.gz KMVDEPUHGLJRHC-URXFXBBRSA-N 0 0 463.578 3.956 10 0 JHAERN COC(=O)[C@](NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C ZINC000020368273 524006571 /nfs/dbraw/zinc/00/65/71/524006571.db2.gz PEIZIBNZWUWKPI-MRXNPFEDSA-N 0 0 475.422 3.748 10 0 JHAERN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1 ZINC000020407318 525216621 /nfs/dbraw/zinc/21/66/21/525216621.db2.gz GCPQPYBMOWZFML-DLBLZJNESA-N 0 0 485.565 3.784 10 0 JHAERN COc1ccc([C@@]2(CC(=O)N3CCC(Oc4ccccc4Cl)CC3)CC(=O)N(C3CC3)C2=O)cc1 ZINC000014882507 525285981 /nfs/dbraw/zinc/28/59/81/525285981.db2.gz NWOWXLRQNVUUGY-HHHXNRCGSA-N 0 0 496.991 3.968 10 0 JHAERN COc1ccc2c(c1)[nH]c1c2C[C@@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N2[C@H]1CC(C)C ZINC000040847426 525597277 /nfs/dbraw/zinc/59/72/77/525597277.db2.gz NXNRAECHCJZNRF-SESVDKBCSA-N 0 0 469.582 3.637 10 0 JHAERN COc1cccc(CCC(=O)NC[C@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)c1 ZINC000014879421 525881135 /nfs/dbraw/zinc/88/11/35/525881135.db2.gz KDMVKPOHAWVHJT-HSZRJFAPSA-N 0 0 465.571 3.818 10 0 JHAERN Cc1c2cnn(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c(=O)c2c(C)n1Cc1ccc(F)cc1 ZINC000020417402 525995560 /nfs/dbraw/zinc/99/55/60/525995560.db2.gz BBTVWAKREBGXIS-MRXNPFEDSA-N 0 0 490.535 3.651 10 0 JHAERN Cc1ccc(C(=O)CSc2nnc3n2c2cc(C(=O)NC4CCCCC4)ccc2c(=O)n3C)cc1 ZINC000033256842 526048910 /nfs/dbraw/zinc/04/89/10/526048910.db2.gz FHYUXEAJLFWYFP-UHFFFAOYSA-N 0 0 489.601 3.927 10 0 JHAERN Cc1ccc2c(c1Br)C(=O)C(=O)N2CN1CCN(C/C=C\c2ccccc2)CC1 ZINC000033561573 526222107 /nfs/dbraw/zinc/22/21/07/526222107.db2.gz LNXYJPDREGBHPT-YVMONPNESA-N 0 0 454.368 3.575 10 0 JHAERN Cc1nc(NC(=O)c2cccc(Br)c2)sc1Cc1ccc(S(N)(=O)=O)cc1 ZINC000036639275 526993543 /nfs/dbraw/zinc/99/35/43/526993543.db2.gz XDKNWJKSSNTOPE-UHFFFAOYSA-N 0 0 466.382 3.705 10 0 JHAERN O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCCCCCC1 ZINC000014888417 527189097 /nfs/dbraw/zinc/18/90/97/527189097.db2.gz HLEXLZYDJQUWGZ-HHHXNRCGSA-N 0 0 462.546 3.795 10 0 JHAERN Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)[C@@H](c3cccnc3)N3CCOCC3)C2)n1 ZINC000014971371 527287882 /nfs/dbraw/zinc/28/78/82/527287882.db2.gz KNJKWCIZLVIRNA-SHQCIBLASA-N 0 0 471.605 3.550 10 0 JHAERN O=C(Nc1nccs1)C1CCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)CC1 ZINC000021716007 527524257 /nfs/dbraw/zinc/52/42/57/527524257.db2.gz WFYMHPUCPATVDR-UHFFFAOYSA-N 0 0 485.635 3.721 10 0 JHAERN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CC=C(c2ccccc2)CC1 ZINC000009269504 555044583 /nfs/dbraw/zinc/04/45/83/555044583.db2.gz TWBLPBWMIYSMQC-RUZDIDTESA-N 0 0 481.618 3.580 10 0 JHAERN O=C(C1CCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000011965760 555871986 /nfs/dbraw/zinc/87/19/86/555871986.db2.gz GCJALNXAJYLUJA-AREMUKBSSA-N 0 0 464.541 3.597 10 0 JHAERN CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035725370 569708796 /nfs/dbraw/zinc/70/87/96/569708796.db2.gz LIDGRZUVNBPNHA-KBXCAEBGSA-N 0 0 460.581 3.545 10 0 JHAERN C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 ZINC000035782156 569711056 /nfs/dbraw/zinc/71/10/56/569711056.db2.gz GICOSEUCOKLLPC-JAXLGGSGSA-N 0 0 463.578 3.524 10 0 JHAERN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(C)=O ZINC000098052519 569750055 /nfs/dbraw/zinc/75/00/55/569750055.db2.gz AUQBNOXQYSNYAH-VABKMULXSA-N 0 0 475.630 3.732 10 0 in-vitro JHAERN CC(C)CC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@H]1CCCO1)C(C)C ZINC000036030965 569751914 /nfs/dbraw/zinc/75/19/14/569751914.db2.gz UJKKCULOOJZHID-JOCHJYFZSA-N 0 0 461.628 3.819 10 0 JHAERN COc1cc(/C=C2\SC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc(OC)c1OC ZINC000048548173 569846560 /nfs/dbraw/zinc/84/65/60/569846560.db2.gz IRGQPBMFKBZTTN-MVCCECLXSA-N 0 0 483.523 3.599 10 0 JHAERN COc1ccc(Cl)cc1N1CCN2c3ccccc3C[C@H](C(=O)NCc3cccnc3)[C@H]2C1 ZINC000245280027 570061752 /nfs/dbraw/zinc/06/17/52/570061752.db2.gz MJVQLEIHVSXIRO-XUZZJYLKSA-N 0 0 462.981 3.928 10 0 JHAERN C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2ccsc21 ZINC000263616800 570173053 /nfs/dbraw/zinc/17/30/53/570173053.db2.gz KOXUCGDTOYESQN-ZDUSSCGKSA-N 0 0 486.450 3.805 10 0 JHAERN COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000001001144 194001329 /nfs/dbraw/zinc/00/13/29/194001329.db2.gz CWBWFZODUYYOET-SANMLTNESA-N 0 0 465.509 3.947 10 0 JHAERN COc1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)cc1OC ZINC000003246838 194250589 /nfs/dbraw/zinc/25/05/89/194250589.db2.gz KBDRPRFWSDAAHZ-UHFFFAOYSA-N 0 0 487.541 3.781 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000009831244 194981089 /nfs/dbraw/zinc/98/10/89/194981089.db2.gz SQQMYZFPWCFYJT-UHFFFAOYSA-N 0 0 490.567 3.865 10 0 JHAERN Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccncc2)C1 ZINC000020861141 195233577 /nfs/dbraw/zinc/23/35/77/195233577.db2.gz HMMMLEWQXUYPDA-MOEXGYKKSA-N 0 0 458.565 3.649 10 0 JHAERN Cc1ccc(Cl)cc1NC(=O)Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCc1ccccc1 ZINC000064580798 195445450 /nfs/dbraw/zinc/44/54/50/195445450.db2.gz GIJOFDPZHBNGPT-UHFFFAOYSA-N 0 0 487.947 3.654 10 0 JHAERN CC(C)Cn1c2nnc(SCC(=O)NCc3ccccc3Cl)n2c2ccccc2c1=O ZINC000033254949 519490415 /nfs/dbraw/zinc/49/04/15/519490415.db2.gz QTOLSZUXFNICCD-UHFFFAOYSA-N 0 0 455.971 3.762 10 0 JHAERN CCN(C)C(=O)c1nn(-c2ccc(C)c(Cl)c2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000036089117 520223814 /nfs/dbraw/zinc/22/38/14/520223814.db2.gz KGIUITSINPTXEQ-UHFFFAOYSA-N 0 0 480.874 3.515 10 0 JHAERN CCCCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccc(OCCC)cc3)nn2c1=O ZINC000033685346 520911719 /nfs/dbraw/zinc/91/17/19/520911719.db2.gz VOIJHQBWQNHEDD-HAVVHWLPSA-N 0 0 477.586 3.617 10 0 JHAERN CCCc1cc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)no1 ZINC000012243958 521354801 /nfs/dbraw/zinc/35/48/01/521354801.db2.gz AEJIVIAJFFUJIB-RUZDIDTESA-N 0 0 493.589 3.583 10 0 JHAERN CCCn1c2nnc(SCC(=O)N3CCC[C@H]3c3cccs3)n2c2ccccc2c1=O ZINC000021847917 521641309 /nfs/dbraw/zinc/64/13/09/521641309.db2.gz URSXZPDYUDCYQJ-KRWDZBQOSA-N 0 0 453.593 3.972 10 0 JHAERN COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)Cc1ccc3c(c1)OCO3)C2 ZINC000014882361 522254389 /nfs/dbraw/zinc/25/43/89/522254389.db2.gz RCNDFYJHOPCBRN-IBGZPJMESA-N 0 0 459.498 3.840 10 0 JHAERN COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000005023349 523894564 /nfs/dbraw/zinc/89/45/64/523894564.db2.gz BRTAZUGRMSQOST-VXKWHMMOSA-N 0 0 472.607 3.919 10 0 JHAERN COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc4c(cc23)OCO4)c1 ZINC000033251508 524869019 /nfs/dbraw/zinc/86/90/19/524869019.db2.gz HYJXSGZATQMSDI-UHFFFAOYSA-N 0 0 457.489 3.982 10 0 JHAERN C[C@@H](NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)NC(C)(C)C)CC2)C1=O)c1ccccc1 ZINC000016613165 525109507 /nfs/dbraw/zinc/10/95/07/525109507.db2.gz LQAZSDCKEKCSDX-OAQYLSRUSA-N 0 0 491.636 3.513 10 0 JHAERN COc1cccc(CSc2nnc3n2c2ccc(C)cc2c(=O)n3CCC(=O)NC(C)C)c1 ZINC000033292116 526070826 /nfs/dbraw/zinc/07/08/26/526070826.db2.gz YSDWUZAHVBVSBH-UHFFFAOYSA-N 0 0 465.579 3.568 10 0 JHAERN COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4nc5cc(Cl)ccc5[nH]4)C3)CC2)c1 ZINC000033071385 526150368 /nfs/dbraw/zinc/15/03/68/526150368.db2.gz YANKWSJVTCTLQA-QGZVFWFLSA-N 0 0 453.974 3.790 10 0 JHAERN COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4nc5cc(Cl)ccc5[nH]4)C3)CC2)c1 ZINC000033071387 526151148 /nfs/dbraw/zinc/15/11/48/526151148.db2.gz YANKWSJVTCTLQA-KRWDZBQOSA-N 0 0 453.974 3.790 10 0 JHAERN O=C([O-])c1cc(NC(=O)c2cccc(Cl)c2)cnc1N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000064978875 526350866 /nfs/dbraw/zinc/35/08/66/526350866.db2.gz ABQKEOJDZBJCNJ-UHFFFAOYSA-N 0 0 472.973 3.624 10 0 JHAERN O=C(CN(C(=O)c1ccccc1F)C1CC1)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1 ZINC000036074299 526693356 /nfs/dbraw/zinc/69/33/56/526693356.db2.gz DYMFYEVANAVVDO-UHFFFAOYSA-N 0 0 493.970 3.890 10 0 JHAERN O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O)N1CCOCC1 ZINC000034257463 526715634 /nfs/dbraw/zinc/71/56/34/526715634.db2.gz UBEUIGSDVCQSAA-HMAPJEAMSA-N 0 0 461.543 3.585 10 0 JHAERN O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N1CCO[C@H](COCc2ccc(F)cc2Cl)C1 ZINC000022654775 526859009 /nfs/dbraw/zinc/85/90/09/526859009.db2.gz UIOMECIXRFTERT-SFHVURJKSA-N 0 0 488.865 3.672 10 0 JHAERN O=C(c1scc2c1CCCC2)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 ZINC000014993573 526932568 /nfs/dbraw/zinc/93/25/68/526932568.db2.gz ZRDGJKYKKKBPKH-UHFFFAOYSA-N 0 0 489.645 3.774 10 0 JHAERN C[C@@H]1CCCC[C@H]1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604596 555431555 /nfs/dbraw/zinc/43/15/55/555431555.db2.gz AURYCSSMZFKYFN-RDTXWAMCSA-N 0 0 497.455 3.607 10 0 JHAERN CCCCOc1ccc(CNC(=O)Cn2nc(CC)n3c(cc4c3cccc4OC)c2=O)cc1 ZINC000009971815 555570583 /nfs/dbraw/zinc/57/05/83/555570583.db2.gz SCHHUVRPCKDANE-UHFFFAOYSA-N 0 0 462.550 3.716 10 0 JHAERN CN1CCN(C(=O)c2cnn(-c3cccc(F)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020576085 555830747 /nfs/dbraw/zinc/83/07/47/555830747.db2.gz RCTGDEPBJGHDKR-UHFFFAOYSA-N 0 0 471.577 3.514 10 0 JHAERN COC(=O)CC/C(C)=C/Cc1c(O)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2 ZINC000022062895 555868248 /nfs/dbraw/zinc/86/82/48/555868248.db2.gz KVUPZJOYMPITMD-VIZOYTHASA-N 0 0 474.531 3.889 10 0 in-vitro JHAERN Oc1c(I)cc(CCc2ccncc2)cc1I ZINC000004522467 562933519 /nfs/dbraw/zinc/93/35/19/562933519.db2.gz CUDVJUIDMYVUMM-UHFFFAOYSA-N 0 0 451.045 3.782 10 0 JHAERN Fc1ccccc1N1CCN(c2nnc(C(F)(F)F)c3nnn(Cc4ccccc4)c32)CC1 ZINC000008613192 562947974 /nfs/dbraw/zinc/94/79/74/562947974.db2.gz SRCAELUDRLVSCR-UHFFFAOYSA-N 0 0 457.435 3.754 10 0 JHAERN C[C@]1([C@H]2CC(=O)[C@@]3(C)C4=C(C(=O)C[C@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@@H]4O)CCC(=O)O1 ZINC000033831371 569635815 /nfs/dbraw/zinc/63/58/15/569635815.db2.gz NEYFZTSOEPMHGQ-ZHAVICPQSA-N 0 0 456.579 3.729 10 0 JHAERN CN1OC[C@@H](S(=O)(=O)NCCc2ccccc2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000034738956 569654642 /nfs/dbraw/zinc/65/46/42/569654642.db2.gz JSALALJHNGLYLK-JWQCQUIFSA-N 0 0 452.576 3.714 10 0 JHAERN COc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2cccs2)CC3)c1 ZINC000034755575 569655881 /nfs/dbraw/zinc/65/58/81/569655881.db2.gz VOWIAPGQXAXVHK-UHFFFAOYSA-N 0 0 451.596 3.649 10 0 JHAERN COc1cccc(CC(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCCC5)c4c3)CC2)c1 ZINC000065315652 569672884 /nfs/dbraw/zinc/67/28/84/569672884.db2.gz WTIIJLSLUFCXDY-UHFFFAOYSA-N 0 0 460.578 3.918 10 0 JHAERN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C#N)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@@](C)(O)C(C)(C)C)C2 ZINC000065739507 569676515 /nfs/dbraw/zinc/67/65/15/569676515.db2.gz BNIUSDKOHBJDSD-QUYCNZTOSA-N 0 0 452.595 3.788 10 0 in-vitro JHAERN Cc1cccc(C(=O)N2[C@@H](C(=O)NCC(C)C)COC23CCN(C(=O)c2ccc(F)cc2F)CC3)c1 ZINC000035987162 569743363 /nfs/dbraw/zinc/74/33/63/569743363.db2.gz DRBOOPVRXOOHOB-HSZRJFAPSA-N 0 0 499.558 3.519 10 0 JHAERN CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000248240458 570076627 /nfs/dbraw/zinc/07/66/27/570076627.db2.gz AYIQTEGLGSNULP-DPZBCOQUSA-N 0 0 499.560 3.957 10 0 JHAERN COc1ccc(C(=O)N[C@H]2CC[C@H](NC(=O)[C@@H]3CCCN3C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000252467460 570081412 /nfs/dbraw/zinc/08/14/12/570081412.db2.gz MPYHWEMRCOKNIK-FUDKSRODSA-N 0 0 483.996 3.811 10 0 JHAERN C[C@H](Sc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000003516400 194334638 /nfs/dbraw/zinc/33/46/38/194334638.db2.gz KKQNCFMDFKBNCH-INIZCTEOSA-N 0 0 499.552 3.559 10 0 JHAERN CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC[C@H]4CCCO4)sc(=S)n3c2c1 ZINC000003959069 194367539 /nfs/dbraw/zinc/36/75/39/194367539.db2.gz SMIYUZPFDZKHFF-CQSZACIVSA-N 0 0 474.608 3.813 10 0 JHAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccccc3Cl)c21 ZINC000004758914 194395031 /nfs/dbraw/zinc/39/50/31/194395031.db2.gz WLHXQPWJFUSGPF-UHFFFAOYSA-N 0 0 483.815 3.923 10 0 JHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NC1CCCCCC1 ZINC000009604519 194807389 /nfs/dbraw/zinc/80/73/89/194807389.db2.gz BJSYZXWBCBFXJH-UHFFFAOYSA-N 0 0 497.455 3.751 10 0 JHAERN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)cc1 ZINC000009596630 194795389 /nfs/dbraw/zinc/79/53/89/194795389.db2.gz MILDETNIXCUNPD-SANMLTNESA-N 0 0 497.599 3.897 10 0 JHAERN CCN(CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CC(C)C)c1cccc(C)c1 ZINC000009968928 195042007 /nfs/dbraw/zinc/04/20/07/195042007.db2.gz NZGGWUWNUXULKA-UHFFFAOYSA-N 0 0 488.636 3.974 10 0 JHAERN COc1cccc(-n2c3nnc(SCCC(=O)NC4CCCCC4)n3c3ccccc3c2=O)c1 ZINC000012643879 195072964 /nfs/dbraw/zinc/07/29/64/195072964.db2.gz DMEFWTJMFZZPGU-UHFFFAOYSA-N 0 0 477.590 3.973 10 0 JHAERN CC(C)=CCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@H]2O ZINC000035464260 519439487 /nfs/dbraw/zinc/43/94/87/519439487.db2.gz LNFRDRVVARCALE-OEOAZWSVSA-N 0 0 456.491 3.715 10 0 JHAERN CC(C)OCCCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC4CCCC4)sc(=S)n3c2c1 ZINC000008661738 519764301 /nfs/dbraw/zinc/76/43/01/519764301.db2.gz DFODAHGWBDSKSV-UHFFFAOYSA-N 0 0 488.635 3.789 10 0 JHAERN CCOc1cc(OCC)c(/C=C2\SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br ZINC000033458202 520770987 /nfs/dbraw/zinc/77/09/87/520770987.db2.gz GQJGHMKOAAHQIP-IIBSKXHVSA-N 0 0 458.330 3.844 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccccc3C)c21 ZINC000008591794 521155212 /nfs/dbraw/zinc/15/52/12/521155212.db2.gz YLOXXVOIBZLLNT-UHFFFAOYSA-N 0 0 479.396 3.859 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCc4ccccc43)c21 ZINC000008661258 521156231 /nfs/dbraw/zinc/15/62/31/521156231.db2.gz PJCYHHPDKRYKIN-UHFFFAOYSA-N 0 0 491.407 3.501 10 0 JHAERN COc1cc(CO[C@@H]2CN(C(=O)c3cc(-c4ccccc4)no3)CC(=O)N(C(C)C)C2)cc(OC)c1 ZINC000014742022 522499780 /nfs/dbraw/zinc/49/97/80/522499780.db2.gz DUCRXBSLTNLYSV-HSZRJFAPSA-N 0 0 493.560 3.637 10 0 JHAERN COc1ccc(-c2nnc3c4ccccc4nc(N4CCN(C(=O)NCc5ccccc5)CC4)n23)cc1 ZINC000034707738 523267799 /nfs/dbraw/zinc/26/77/99/523267799.db2.gz QECOTPTVXSFRMD-UHFFFAOYSA-N 0 0 493.571 3.985 10 0 JHAERN CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)CCOc1ccccc1)C2)c1ccccc1 ZINC000014996963 523828788 /nfs/dbraw/zinc/82/87/88/523828788.db2.gz NUZRXFPNZLNXAA-MHZLTWQESA-N 0 0 473.573 3.748 10 0 JHAERN COc1ccc(CCNC(=O)c2ccc3c(=O)[nH]c4c(-c5cccc(F)c5)nnn4c3c2)cc1OC ZINC000021867634 523969936 /nfs/dbraw/zinc/96/99/36/523969936.db2.gz DQBQEEDXPUOYBJ-UHFFFAOYSA-N 0 0 487.491 3.779 10 0 JHAERN COc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccc4C)ncn3)CC2)cc1Cl ZINC000064929267 525039013 /nfs/dbraw/zinc/03/90/13/525039013.db2.gz MBPDCCGPEUHFLG-UHFFFAOYSA-N 0 0 458.971 3.625 10 0 JHAERN CSc1nccc(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)[C@H]2Cc4ccccc4O2)C3)n1 ZINC000012245051 526220933 /nfs/dbraw/zinc/22/09/33/526220933.db2.gz NFVHRPMHBSKRTA-OXQOHEQNSA-N 0 0 453.951 3.942 10 0 JHAERN O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1scnc1-c1ccccc1 ZINC000014990955 526562912 /nfs/dbraw/zinc/56/29/12/526562912.db2.gz GKOYHXUOJGLHBW-VWLOTQADSA-N 0 0 463.559 3.827 10 0 JHAERN O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N1CCO[C@@H](COCc2ccc(F)cc2Cl)C1 ZINC000022654778 526858818 /nfs/dbraw/zinc/85/88/18/526858818.db2.gz UIOMECIXRFTERT-GOSISDBHSA-N 0 0 488.865 3.672 10 0 JHAERN O=C1c2cccc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c2C(=O)N1CCn1cccn1 ZINC000014991820 527126051 /nfs/dbraw/zinc/12/60/51/527126051.db2.gz LFDNHRZAMFLSJM-UHFFFAOYSA-N 0 0 483.494 3.520 10 0 JHAERN CCCNC(=O)[C@H]1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1ccccc1C ZINC000096274623 535122322 /nfs/dbraw/zinc/12/23/22/535122322.db2.gz WHNGZZKTXBOACO-JOCHJYFZSA-N 0 0 483.996 3.648 10 0 JHAERN COc1cc(NC(=O)CSc2nnc3[nH]c4cc(C)cc(C)c4c3n2)cc(OC)c1OC ZINC000009490176 555265124 /nfs/dbraw/zinc/26/51/24/555265124.db2.gz QJYWGAUGULFABD-UHFFFAOYSA-N 0 0 453.524 3.880 10 0 JHAERN CC[C@@H]1CCCCN1C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604529 555431486 /nfs/dbraw/zinc/43/14/86/555431486.db2.gz YMQNTXCGQZMLMH-GOSISDBHSA-N 0 0 497.455 3.703 10 0 JHAERN Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)N(Cc2cccc(OCc3ccccc3)c2)C1 ZINC000011784627 555816236 /nfs/dbraw/zinc/81/62/36/555816236.db2.gz OFFCAXANWMEPKY-RPBOFIJWSA-N 0 0 492.645 3.593 10 0 JHAERN O=C(c1cc(-c2ccccc2)n[nH]1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 ZINC000014530752 555817658 /nfs/dbraw/zinc/81/76/58/555817658.db2.gz PPZJQIFOCHAZOW-QHCPKHFHSA-N 0 0 473.577 3.674 10 0 JHAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccco3)C2)cc1 ZINC000012055271 555898193 /nfs/dbraw/zinc/89/81/93/555898193.db2.gz ZCTUGQZHZLWZHN-PKTZIBPZSA-N 0 0 462.575 3.988 10 0 JHAERN CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(C(=O)c2cc(C4CC4)nc4ccccc42)CC3)CC1 ZINC000012455748 555981247 /nfs/dbraw/zinc/98/12/47/555981247.db2.gz VFRKWTKFRXCLQG-JOCHJYFZSA-N 0 0 490.604 3.655 10 0 JHAERN CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@]1(c4ccc5c(c4NC1=O)OC=CC(C)(C)O5)C(C)(C)[C@@H]2C3 ZINC000017125173 556220913 /nfs/dbraw/zinc/22/09/13/556220913.db2.gz KYKUTNUWXQVSSU-ZALBMCOMSA-N 0 0 477.605 3.825 10 0 JHAERN Cc1ccc(Cn2nnc3c2nc([C@@H]2CCCN(C(=O)Nc4ccc(F)cc4F)C2)[nH]c3=O)cc1 ZINC000013150677 562961794 /nfs/dbraw/zinc/96/17/94/562961794.db2.gz RCKTXSRXXJFEJW-MRXNPFEDSA-N 0 0 479.491 3.561 10 0 JHAERN O=C(CN1CCN(c2ccccc2)CC1)N1CCc2c3ccccc3[nH]c2[C@H]1c1cccnc1 ZINC000017196153 563013660 /nfs/dbraw/zinc/01/36/60/563013660.db2.gz LDUINWUBBPJMRQ-MUUNZHRXSA-N 0 0 451.574 3.859 10 0 JHAERN CCc1ccc(-n2nc(N3CCC[C@H](C(=O)NCc4ccccc4Cl)C3)ccc2=O)cc1 ZINC000064928313 569647434 /nfs/dbraw/zinc/64/74/34/569647434.db2.gz WJWWFODRRJCZFC-FQEVSTJZSA-N 0 0 450.970 3.981 10 0 JHAERN O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000065739768 569676474 /nfs/dbraw/zinc/67/64/74/569676474.db2.gz JOAHVPNLVYCSAN-FYBXHKAZSA-N 0 0 464.445 3.989 10 0 in-vitro JHAERN CC[C@]1(C)C[C@H](OC(=O)CSc2nc(N)n[nH]2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](C)[C@@H]1O ZINC000035636369 569705711 /nfs/dbraw/zinc/70/57/11/569705711.db2.gz FMHQJXGMLMSMLC-NEMXPZJCSA-N 0 0 478.659 3.610 10 0 in-vitro JHAERN CN(C)c1ccc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000035729140 569708941 /nfs/dbraw/zinc/70/89/41/569708941.db2.gz SKIXKKJFBHUHFG-GOSISDBHSA-N 0 0 492.026 3.716 10 0 JHAERN COc1ccc(Cl)cc1N1CCN2c3ccccc3C[C@H](C(=O)NCc3cccnc3)[C@@H]2C1 ZINC000035869999 569718101 /nfs/dbraw/zinc/71/81/01/569718101.db2.gz MJVQLEIHVSXIRO-URXFXBBRSA-N 0 0 462.981 3.928 10 0 JHAERN COCCN(CCC(=O)NCc1ccccn1)C(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 ZINC000036013680 569748791 /nfs/dbraw/zinc/74/87/91/569748791.db2.gz LKXZFHGYQOHMSQ-UHFFFAOYSA-N 0 0 477.348 3.839 10 0 JHAERN CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(C)=O ZINC000098052520 569750098 /nfs/dbraw/zinc/75/00/98/569750098.db2.gz AUQBNOXQYSNYAH-RJGXRXQPSA-N 0 0 475.630 3.732 10 0 in-vitro JHAERN Cc1ccc(C2=NN(C(=O)CN3CCC4(CC3)OCCO4)[C@H](c3ccc4c(c3)OCO4)C2)c(C)c1 ZINC000036343073 569766204 /nfs/dbraw/zinc/76/62/04/569766204.db2.gz YLUZVBBIAUFSBM-QHCPKHFHSA-N 0 0 477.561 3.549 10 0 JHAERN C[C@H](C(=O)NC1CCCCC1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21 ZINC000037510786 569791418 /nfs/dbraw/zinc/79/14/18/569791418.db2.gz SBQCHRCIWNSJDV-OAHLLOKOSA-N 0 0 472.488 3.789 10 0 JHAERN Cc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCCC2)C(=O)CO3)c1C ZINC000037512454 569792193 /nfs/dbraw/zinc/79/21/93/569792193.db2.gz GJAVZHATXUHFCZ-UHFFFAOYSA-N 0 0 450.535 3.693 10 0 JHAERN COC(=O)c1c2cc(-c3ccccc3)ncn2c(C(=O)c2ccc(OC)cc2OC)c1C(=O)OC ZINC000048523537 569846061 /nfs/dbraw/zinc/84/60/61/569846061.db2.gz AYMQUWXCOFBMHG-UHFFFAOYSA-N 0 0 474.469 3.823 10 0 JHAERN COc1ccc(-c2nc3s/c(=C/c4ccccc4OCc4ccccc4)c(=O)n3n2)cc1OC ZINC000048513387 569846067 /nfs/dbraw/zinc/84/60/67/569846067.db2.gz MCTJCQHJAYVOIL-HZHRSRAPSA-N 0 0 471.538 3.962 10 0 JHAERN COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2c1O[C@@H](c1ccc(O)c(OC)c1)[C@H]2CO ZINC000390835444 570185493 /nfs/dbraw/zinc/18/54/93/570185493.db2.gz ICUAPJINGJGHPQ-DLIFVUFWSA-N 0 0 491.540 3.697 10 0 JHAERN Cc1cccc(C)c1-n1c2nnc(SCN3C(=O)c4ccccc4C3=O)n2c2ccccc2c1=O ZINC000003280525 194261829 /nfs/dbraw/zinc/26/18/29/194261829.db2.gz JJVOPRQXCUPAFU-UHFFFAOYSA-N 0 0 481.537 3.996 10 0 JHAERN Cc1ccc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1S(=O)(=O)N1CCCCC1 ZINC000009217081 194602897 /nfs/dbraw/zinc/60/28/97/194602897.db2.gz AQDUWYFFCNTIJG-LJQANCHMSA-N 0 0 459.593 3.611 10 0 JHAERN O=C(CSc1nnc(N2CCCC2)n1C1CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012823387 195150286 /nfs/dbraw/zinc/15/02/86/195150286.db2.gz MMMCPMJWTVZUEU-UHFFFAOYSA-N 0 0 480.560 3.673 10 0 JHAERN Cc1ccc(-c2nc3sc(N4CCN(C(=O)[C@@H]5CCCO5)CC4)nn3c2NC2CCCC2)cc1 ZINC000064450845 195437166 /nfs/dbraw/zinc/43/71/66/195437166.db2.gz JQIFCEIYIBNUOL-FQEVSTJZSA-N 0 0 480.638 3.948 10 0 JHAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)NC4CCCC4)ccc2c(=O)n3C(C)C)cc1 ZINC000035481619 519319052 /nfs/dbraw/zinc/31/90/52/519319052.db2.gz NQZBSCIKSIVXTL-UHFFFAOYSA-N 0 0 471.561 3.756 10 0 JHAERN CC(C)Cn1c2nnc(SCC(=O)c3ccccc3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256667 519490752 /nfs/dbraw/zinc/49/07/52/519490752.db2.gz ORGBBAXCENEWRM-UHFFFAOYSA-N 0 0 477.590 3.813 10 0 JHAERN CC(C)n1cc(C(=O)N[C@H](C)c2ccco2)c(=O)c(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c1 ZINC000012281456 519944736 /nfs/dbraw/zinc/94/47/36/519944736.db2.gz USOSFGBEDSUPAK-LJQANCHMSA-N 0 0 487.560 3.971 10 0 JHAERN CCOC(=O)C1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)CC1 ZINC000014956115 520572030 /nfs/dbraw/zinc/57/20/30/520572030.db2.gz SKDMORODCCCDOP-UHFFFAOYSA-N 0 0 475.549 3.631 10 0 JHAERN COc1ccc(-n2c3nnc(SCC(=O)N(C)c4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000008725832 523324242 /nfs/dbraw/zinc/32/42/42/523324242.db2.gz MKVGPWDJEFFUFI-UHFFFAOYSA-N 0 0 471.542 3.797 10 0 JHAERN COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(Cc2nccs2)C3)cc1 ZINC000014533978 524266652 /nfs/dbraw/zinc/26/66/52/524266652.db2.gz HRFLPCQLODHKGL-UHFFFAOYSA-N 0 0 451.596 3.627 10 0 JHAERN COc1ccccc1NC(=O)CSc1nnc2n1c1ccc(F)cc1c(=O)n2CC(C)C ZINC000033255102 524599230 /nfs/dbraw/zinc/59/92/30/524599230.db2.gz BGVDIMFCHUXGMC-UHFFFAOYSA-N 0 0 455.515 3.579 10 0 JHAERN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C#N)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@](C)(O)C(C)(C)C)C2 ZINC000039601196 525618819 /nfs/dbraw/zinc/61/88/19/525618819.db2.gz BNIUSDKOHBJDSD-VFERFCJDSA-N 0 0 452.595 3.788 10 0 in-vitro JHAERN CSc1nccc(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)[C@@H]2Cc4ccccc4O2)C3)n1 ZINC000012245050 526221333 /nfs/dbraw/zinc/22/13/33/526221333.db2.gz NFVHRPMHBSKRTA-JXFKEZNVSA-N 0 0 453.951 3.942 10 0 JHAERN O=C(CCn1c2nnc(SCc3ccc(F)cc3)n2c2ccccc2c1=O)NC1CCCC1 ZINC000033292081 526670201 /nfs/dbraw/zinc/67/02/01/526670201.db2.gz LNKGMBGVLJAQKS-UHFFFAOYSA-N 0 0 465.554 3.925 10 0 JHAERN Nc1cccc2c1CCN(S(=O)(=O)c1cc(Br)sc1Br)C2 ZINC000038032767 527522126 /nfs/dbraw/zinc/52/21/26/527522126.db2.gz HLQAXTAWILAXSX-UHFFFAOYSA-N 0 0 452.193 3.602 10 0 JHAERN COc1ccc(Br)cc1CNC(=O)CN1C(=O)[C@H](c2ccccc2)Oc2cccnc21 ZINC000009114891 554901735 /nfs/dbraw/zinc/90/17/35/554901735.db2.gz HEDQMPXPLKYWBV-NRFANRHFSA-N 0 0 482.334 3.636 10 0 JHAERN COc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc1OC ZINC000009831374 555533504 /nfs/dbraw/zinc/53/35/04/555533504.db2.gz FOPMEWLPGXYXDB-UHFFFAOYSA-N 0 0 483.528 3.681 10 0 JHAERN COc1cccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c1 ZINC000009831431 555533806 /nfs/dbraw/zinc/53/38/06/555533806.db2.gz SKNCZAONSRLXAA-UHFFFAOYSA-N 0 0 471.492 3.812 10 0 JHAERN CC(C)OCCCn1c2nnc(CCC(=O)NCc3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000009831613 555534346 /nfs/dbraw/zinc/53/43/46/555534346.db2.gz QQTNTMQQHPDLQU-UHFFFAOYSA-N 0 0 481.984 3.762 10 0 JHAERN O=C(c1ccccc1F)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000012056209 555898446 /nfs/dbraw/zinc/89/84/46/555898446.db2.gz MGZFEIMWPRQVTN-HHHXNRCGSA-N 0 0 490.510 3.860 10 0 JHAERN Cc1ccc(Cc2nc3nc4c(c(N5CCN(Cc6ccc7c(c6)OCO7)CC5)n3n2)CCC4)cc1 ZINC000064592865 569622493 /nfs/dbraw/zinc/62/24/93/569622493.db2.gz VVHMBXRFFMRGDV-UHFFFAOYSA-N 0 0 482.588 3.563 10 0 JHAERN CCCNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044249 569755002 /nfs/dbraw/zinc/75/50/02/569755002.db2.gz KSDQLRKCSHAEOR-RBUKOAKNSA-N 0 0 460.958 3.748 10 0 JHAERN COCCN(C[C@H]1CN(C(=O)c2ccccc2Cl)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000037608066 569799095 /nfs/dbraw/zinc/79/90/95/569799095.db2.gz GUEDWEWVIFHIGG-SFHVURJKSA-N 0 0 484.902 3.989 10 0 JHAERN COc1ccc(Cl)cc1N1CCN2c3ccccc3C[C@@H](C(=O)NCc3cccnc3)[C@H]2C1 ZINC000245280029 570061767 /nfs/dbraw/zinc/06/17/67/570061767.db2.gz MJVQLEIHVSXIRO-ZJSXRUAMSA-N 0 0 462.981 3.928 10 0 JHAERN C[C@H](C(=O)NCc1ccco1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000030883912 291514418 /nfs/dbraw/zinc/51/44/18/291514418.db2.gz FDBNEJJUOSKZMN-SDCRQWQISA-N 0 0 482.621 3.919 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C ZINC000003769722 194360785 /nfs/dbraw/zinc/36/07/85/194360785.db2.gz GEHDIGWGKGSKAG-LJJBLSSYSA-N 0 0 480.561 3.725 10 0 JHAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1cccs1 ZINC000006488947 194428877 /nfs/dbraw/zinc/42/88/77/194428877.db2.gz XRVPONSMEFSDHZ-PGPKDTDWSA-N 0 0 476.579 3.899 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(C)c(F)c3)c21 ZINC000008591811 194460787 /nfs/dbraw/zinc/46/07/87/194460787.db2.gz ZLKNJIXZBOWBCA-UHFFFAOYSA-N 0 0 497.386 3.998 10 0 JHAERN COc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1 ZINC000009831553 194981996 /nfs/dbraw/zinc/98/19/96/194981996.db2.gz RZTAEOGENYCVSW-UHFFFAOYSA-N 0 0 467.529 3.867 10 0 JHAERN COc1ccc(-n2c3nnc(SCCC(=O)NC4CCCCC4)n3c3ccccc3c2=O)cc1 ZINC000012645597 195074210 /nfs/dbraw/zinc/07/42/10/195074210.db2.gz SDSUKFGLJZXMOE-UHFFFAOYSA-N 0 0 477.590 3.973 10 0 JHAERN CC(=O)Oc1ccc2c(c1OC(C)=O)O[C@]1(C[C@@H]2c2ccccc2)CC(C)(C)NC(=S)N1 ZINC000020310587 519759790 /nfs/dbraw/zinc/75/97/90/519759790.db2.gz LSMPSJDJLZEMRF-HOYKHHGWSA-N 0 0 454.548 3.794 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 ZINC000033697119 520487518 /nfs/dbraw/zinc/48/75/18/520487518.db2.gz UYSRNRKQHFMMRZ-NLZIUFDSSA-N 0 0 492.597 3.596 10 0 JHAERN CCC[C@@]1(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000014885308 520955549 /nfs/dbraw/zinc/95/55/49/520955549.db2.gz MVXUFKUXCOLYOC-VWLOTQADSA-N 0 0 483.590 3.662 10 0 JHAERN CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(CC2(O)CCCCC2)C3=O)CC1 ZINC000014989198 521482907 /nfs/dbraw/zinc/48/29/07/521482907.db2.gz HVYBMNJNUKATBV-UHFFFAOYSA-N 0 0 477.605 3.699 10 0 JHAERN CCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC[C@H](O)COC(C)(C)C)cc2)n1 ZINC000036145674 521601174 /nfs/dbraw/zinc/60/11/74/521601174.db2.gz WUVOICOBTQPQMC-IBGZPJMESA-N 0 0 454.527 3.650 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3ccc(C)cc3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256578 521641142 /nfs/dbraw/zinc/64/11/42/521641142.db2.gz IVRQFGLNJXJFOQ-UHFFFAOYSA-N 0 0 492.605 3.632 10 0 JHAERN COC(=O)c1cc(Cl)ccc1NC(=O)Cn1ncn2nc(-c3cccc4ccccc43)cc2c1=O ZINC000067208665 521867010 /nfs/dbraw/zinc/86/70/10/521867010.db2.gz QJRJJWIHNUCLBN-UHFFFAOYSA-N 0 0 487.903 3.790 10 0 JHAERN COc1cc(Br)c(I)c2[nH]nc(I)c21 ZINC000043220652 522024158 /nfs/dbraw/zinc/02/41/58/522024158.db2.gz VGWIJCYCTMSBIV-UHFFFAOYSA-N 0 0 478.853 3.543 10 0 JHAERN COCCCN1C(=O)/C(=C/c2cn(C)nc2C)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl ZINC000002785622 523272878 /nfs/dbraw/zinc/27/28/78/523272878.db2.gz HRPIFDCTUHMZTA-NVMNQCDNSA-N 0 0 496.420 3.983 10 0 JHAERN CCn1c2ncc(NCc3ccc(F)c(F)c3)cc2c(NC(=O)[C@@H]2CCOC2)c1C(=O)OC ZINC000014741435 523296987 /nfs/dbraw/zinc/29/69/87/523296987.db2.gz FDBWQSAMNRCRRY-CQSZACIVSA-N 0 0 458.465 3.708 10 0 JHAERN CN(Cc1ccco1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000009833617 523433058 /nfs/dbraw/zinc/43/30/58/523433058.db2.gz DURIBFCELUNHPR-UHFFFAOYSA-N 0 0 463.353 3.793 10 0 JHAERN COC(=O)[C@@H](NC(=O)C1CCN(c2nc(C)c3cc4c(cc3n2)CCC4)CC1)c1ccccc1 ZINC000014994366 523604257 /nfs/dbraw/zinc/60/42/57/523604257.db2.gz GTMBUEXHJQQWOJ-DEOSSOPVSA-N 0 0 458.562 3.674 10 0 JHAERN COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1ccc(-n2ccnc2)cc1 ZINC000019865301 523741951 /nfs/dbraw/zinc/74/19/51/523741951.db2.gz SUHDGGCSCRAYNW-UHFFFAOYSA-N 0 0 459.550 3.784 10 0 JHAERN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000044169454 523778122 /nfs/dbraw/zinc/77/81/22/523778122.db2.gz CGMUHSNJRXPSSA-PXPVAGRKSA-N 0 0 490.508 3.923 10 0 in-vitro JHAERN Cc1ccc(C(=O)CSc2nnc3n2c2cc(C(=O)NC4CCCC4)ccc2c(=O)n3C)c(C)c1 ZINC000033256812 526049789 /nfs/dbraw/zinc/04/97/89/526049789.db2.gz SGKAGLUWDYPMTK-UHFFFAOYSA-N 0 0 489.601 3.845 10 0 JHAERN Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)[C@H](c3cccnc3)N3CCOCC3)C2)n1 ZINC000014971363 527287492 /nfs/dbraw/zinc/28/74/92/527287492.db2.gz KNJKWCIZLVIRNA-SQHAQQRYSA-N 0 0 471.605 3.550 10 0 JHAERN Cc1ccc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1S(=O)(=O)N1CCCCC1 ZINC000009217082 554985563 /nfs/dbraw/zinc/98/55/63/554985563.db2.gz AQDUWYFFCNTIJG-IBGZPJMESA-N 0 0 459.593 3.611 10 0 JHAERN CC[C@@H]1CCCCN1C(=O)Cn1c2sc3c(c2c(=O)n(-c2ccc(OC)cc2OC)c1=O)CCC3 ZINC000009615432 555452859 /nfs/dbraw/zinc/45/28/59/555452859.db2.gz WOPQTPYNVTVICV-MRXNPFEDSA-N 0 0 497.617 3.511 10 0 JHAERN COc1cc2nc(N3CCN(c4ccccn4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC ZINC000009831137 555532415 /nfs/dbraw/zinc/53/24/15/555532415.db2.gz FKZYWKMMZXCFTO-UHFFFAOYSA-N 0 0 467.533 3.683 10 0 JHAERN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1cccc(Oc2nnnn2-c2ccccc2)c1 ZINC000013717697 555594775 /nfs/dbraw/zinc/59/47/75/555594775.db2.gz MIPDNEJEGMVNOH-QHCPKHFHSA-N 0 0 454.490 3.721 10 0 JHAERN CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2ccc(C)c(N4CCNC4=O)c2)C3)n1 ZINC000012030935 555886907 /nfs/dbraw/zinc/88/69/07/555886907.db2.gz NCENLWKNPPIEBM-GOSISDBHSA-N 0 0 493.564 3.576 10 0 JHAERN CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 ZINC000028617302 556337170 /nfs/dbraw/zinc/33/71/70/556337170.db2.gz NCKUASWULOOIHH-KYPHJKQUSA-N 0 0 469.534 3.948 10 0 JHAERN CC(=O)c1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)s1 ZINC000012026388 562958548 /nfs/dbraw/zinc/95/85/48/562958548.db2.gz YPXUVUSNERNQMG-UHFFFAOYSA-N 0 0 477.542 3.511 10 0 JHAERN CC1=CC=CC2=NC(=O)C[C@](C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(Cl)cc3)N12 ZINC000012880287 562961038 /nfs/dbraw/zinc/96/10/38/562961038.db2.gz BJSKYFZXRZGBBN-RUZDIDTESA-N 0 0 468.985 3.591 10 0 JHAERN O=C(N[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1)c1ccc(Cl)s1 ZINC000028376462 563062738 /nfs/dbraw/zinc/06/27/38/563062738.db2.gz MVQLNLQIJAXVKK-OAQYLSRUSA-N 0 0 469.950 3.875 10 0 JHAERN COCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc32)cc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000040953512 563160246 /nfs/dbraw/zinc/16/02/46/563160246.db2.gz TUMYQRZCVIQKOQ-UHFFFAOYSA-N 0 0 472.427 3.832 10 0 in-vitro JHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-c3cccc(F)c3)c2)CN1Cc1ccc(OC)c(O)c1 ZINC000055042066 569590461 /nfs/dbraw/zinc/59/04/61/569590461.db2.gz XGFSTBKLIOATMM-PKTZIBPZSA-N 0 0 478.520 3.753 10 0 JHAERN COc1cc(OC)cc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccccc2OC)c1 ZINC000065075149 569657568 /nfs/dbraw/zinc/65/75/68/569657568.db2.gz JGXXCISWTQTQRT-MHZLTWQESA-N 0 0 460.530 3.990 10 0 JHAERN O=C(NCCc1cccs1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@H]12 ZINC000035907851 569723491 /nfs/dbraw/zinc/72/34/91/569723491.db2.gz CUWVSWMLMRKEIN-TZIWHRDSSA-N 0 0 487.551 3.783 10 0 JHAERN C[C@@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000106385751 569854120 /nfs/dbraw/zinc/85/41/20/569854120.db2.gz KOELERLPRQKGLG-VHSZZVNMSA-N 0 0 474.465 3.610 10 0 JHAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)Nc1ccc2c(c1)OCCO2 ZINC000003260201 194254869 /nfs/dbraw/zinc/25/48/69/194254869.db2.gz ZHEQRXBMPNXFEQ-UHFFFAOYSA-N 0 0 485.525 3.535 10 0 JHAERN COCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccs4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840822 194362966 /nfs/dbraw/zinc/36/29/66/194362966.db2.gz RBLVCBCPGDDHKU-GMTXMIKBSA-N 0 0 491.679 3.909 10 0 biogenic JHAERN C[C@@]1(C(=O)N(c2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21 ZINC000004092172 194376776 /nfs/dbraw/zinc/37/67/76/194376776.db2.gz DSTWXPFBBCAQMC-NAKRPHOHSA-N 0 0 483.572 3.688 10 0 JHAERN COc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc(-c5ccccc5)cc4)CO[C@H]23)c1 ZINC000004259488 194386500 /nfs/dbraw/zinc/38/65/00/194386500.db2.gz KQXJVOCYQOUPMV-ZYQDXHPFSA-N 0 0 499.527 3.972 10 0 JHAERN CC(C)OCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1 ZINC000009831487 194981767 /nfs/dbraw/zinc/98/17/67/194981767.db2.gz ZHXOUNSULDYLJY-UHFFFAOYSA-N 0 0 481.984 3.610 10 0 JHAERN COC(=O)c1c(NC(C)=O)c2cc(NCc3cc(F)cc(F)c3)cnc2n1C[C@H]1CCCO1 ZINC000014539653 518020970 /nfs/dbraw/zinc/02/09/70/518020970.db2.gz YJTPAUMMHZPLEZ-GOSISDBHSA-N 0 0 458.465 3.851 10 0 JHAERN CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1 ZINC000044699117 519701638 /nfs/dbraw/zinc/70/16/38/519701638.db2.gz JUMIDJUZUBPQHV-HWVUQVAQSA-N 0 0 491.584 3.596 10 0 in-vitro JHAERN CC(C)NC(=O)CCn1c2nnc(SCc3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000033291988 519704467 /nfs/dbraw/zinc/70/44/67/519704467.db2.gz NPJTWXDCUYSPOH-UHFFFAOYSA-N 0 0 455.971 3.905 10 0 JHAERN CCCn1c2nnc(SCC(=O)c3ccccc3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256564 521641866 /nfs/dbraw/zinc/64/18/66/521641866.db2.gz KZPATJLQRVVBAA-UHFFFAOYSA-N 0 0 463.563 3.567 10 0 JHAERN COC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=O)/C=C\c1ccc(Br)cc1 ZINC000033306858 521751979 /nfs/dbraw/zinc/75/19/79/521751979.db2.gz USHYEGUJEWYCNC-YFHOEESVSA-N 0 0 451.342 3.959 10 0 JHAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(Cc3cccc(C)c3)nc1n(CCC(C)C)c2=O ZINC000045943619 522221006 /nfs/dbraw/zinc/22/10/06/522221006.db2.gz UNBKCIOTJAKHKL-LJQANCHMSA-N 0 0 475.593 3.742 10 0 JHAERN CCn1c2ncc(NCc3ccc(F)c(F)c3)cc2c(NC(=O)[C@H]2CCOC2)c1C(=O)OC ZINC000014741436 523298107 /nfs/dbraw/zinc/29/81/07/523298107.db2.gz FDBWQSAMNRCRRY-AWEZNQCLSA-N 0 0 458.465 3.708 10 0 JHAERN CN(Cc1cccc(OC2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c1)Cc1cnccn1 ZINC000012242534 523319110 /nfs/dbraw/zinc/31/91/10/523319110.db2.gz BAEFRNTWFXUAMM-UHFFFAOYSA-N 0 0 482.588 3.978 10 0 JHAERN CN(Cc1cscn1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1 ZINC000014975006 523531898 /nfs/dbraw/zinc/53/18/98/523531898.db2.gz YURUHAHPXXIRQZ-UHFFFAOYSA-N 0 0 480.615 3.876 10 0 JHAERN COc1ccc(OC)c(C(=O)NC[C@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)c1 ZINC000014882841 524807560 /nfs/dbraw/zinc/80/75/60/524807560.db2.gz ZBKNYGWEBHPGRN-HXUWFJFHSA-N 0 0 467.543 3.508 10 0 JHAERN COc1ccc([C@]2(CC(=O)N3CCC(Oc4ccccc4Cl)CC3)CC(=O)N(C3CC3)C2=O)cc1 ZINC000014882508 525446439 /nfs/dbraw/zinc/44/64/39/525446439.db2.gz NWOWXLRQNVUUGY-MHZLTWQESA-N 0 0 496.991 3.968 10 0 JHAERN Cc1cc2c(cc1S(=O)(=O)CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCC(=O)N2 ZINC000020510127 525611690 /nfs/dbraw/zinc/61/16/90/525611690.db2.gz CLVOIDMCNVZLBP-UHFFFAOYSA-N 0 0 476.860 3.801 10 0 JHAERN Cc1ccc(/C=c2\s/c(=C\C(=O)c3cccc(Cl)c3)n(CC(=O)N3CCC(C)CC3)c2=O)cc1 ZINC000033497312 525966385 /nfs/dbraw/zinc/96/63/85/525966385.db2.gz KRCKJAWYLUAMRU-GDOCIARCSA-N 0 0 495.044 3.622 10 0 JHAERN Cc1ccc(C(=O)CSc2nnc3n2c2cc(C(=O)NC4CCCC4)ccc2c(=O)n3C)cc1 ZINC000033256810 526049218 /nfs/dbraw/zinc/04/92/18/526049218.db2.gz YNGXGEUWKFEGRJ-UHFFFAOYSA-N 0 0 475.574 3.537 10 0 JHAERN COc1cccc(C[C@@]2(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)CCC(=O)N2)c1 ZINC000014958523 526074345 /nfs/dbraw/zinc/07/43/45/526074345.db2.gz ZYZDDNAFOWMEOA-VWLOTQADSA-N 0 0 470.997 3.830 10 0 JHAERN COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)Cc2ccc(F)cc2Cl)C3)c1 ZINC000014533131 526112187 /nfs/dbraw/zinc/11/21/87/526112187.db2.gz GJZMDUGDJYDKHI-UHFFFAOYSA-N 0 0 496.970 3.752 10 0 JHAERN O=C(C1CCCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 ZINC000014994559 526298913 /nfs/dbraw/zinc/29/89/13/526298913.db2.gz VARCMOCIGUBZBQ-AREMUKBSSA-N 0 0 480.634 3.952 10 0 JHAERN O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)OCO2)c1csc(COc2ccccc2)n1 ZINC000034905146 527021742 /nfs/dbraw/zinc/02/17/42/527021742.db2.gz RDIOWEPCMBWKNM-OALUTQOASA-N 0 0 479.558 3.922 10 0 JHAERN Cn1c2nnc(SCC(=O)c3ccccc3)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O ZINC000033256840 527127344 /nfs/dbraw/zinc/12/73/44/527127344.db2.gz KJGZFFQIXJTMKN-UHFFFAOYSA-N 0 0 475.574 3.619 10 0 JHAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2Cc1ccccc1)c1ccc(Br)cc1 ZINC000035480046 527422607 /nfs/dbraw/zinc/42/26/07/527422607.db2.gz SPSMDPDRRIINFV-UHFFFAOYSA-N 0 0 489.329 3.505 10 0 JHAERN CCOC(=O)[C@@H]1[C@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000004397682 554477210 /nfs/dbraw/zinc/47/72/10/554477210.db2.gz ZRDRXBHVGVGLEY-USZFVNFHSA-N 0 0 452.551 3.997 10 0 JHAERN Cc1ccsc1CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000009673562 555397517 /nfs/dbraw/zinc/39/75/17/555397517.db2.gz WFAMDUQFPSJJHO-UHFFFAOYSA-N 0 0 485.613 3.948 10 0 JHAERN Cc1ccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc1 ZINC000009831258 555532821 /nfs/dbraw/zinc/53/28/21/555532821.db2.gz HNQQGEGIAVSNHR-UHFFFAOYSA-N 0 0 451.530 3.650 10 0 JHAERN CC1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(Cl)cc2)CC1 ZINC000009831492 555533972 /nfs/dbraw/zinc/53/39/72/555533972.db2.gz IZGZIEDABQRESP-UHFFFAOYSA-N 0 0 463.969 3.937 10 0 JHAERN O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1cccc(Oc2nnnn2-c2ccccc2)c1 ZINC000013717695 555594865 /nfs/dbraw/zinc/59/48/65/555594865.db2.gz MIPDNEJEGMVNOH-HSZRJFAPSA-N 0 0 454.490 3.721 10 0 JHAERN COc1ccc([C@H]2[C@@H](C(=O)N3CCC[C@@H](C)C3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000020112875 555650762 /nfs/dbraw/zinc/65/07/62/555650762.db2.gz VXHMIKBXIWUMIW-XRJVTAMDSA-N 0 0 452.551 3.881 10 0 JHAERN C[C@H]1CCc2c(sc3ncnc(SCC(=O)N(Cc4ccco4)[C@@H]4CCS(=O)(=O)C4)c32)C1 ZINC000011020944 555753326 /nfs/dbraw/zinc/75/33/26/555753326.db2.gz MFANYJDMPOARNA-LSDHHAIUSA-N 0 0 491.660 3.717 10 0 JHAERN CC(=O)Oc1ccc2c(c1OC(C)=O)O[C@@]1(C[C@H]2c2ccccc2)CC(C)(C)NC(=S)N1 ZINC000020310584 555769323 /nfs/dbraw/zinc/76/93/23/555769323.db2.gz LSMPSJDJLZEMRF-UUOWRZLLSA-N 0 0 454.548 3.794 10 0 JHAERN COc1cccc(C[C@@H](C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000011789442 555824138 /nfs/dbraw/zinc/82/41/38/555824138.db2.gz VWMSQEASTUHZBT-VWLOTQADSA-N 0 0 487.604 3.538 10 0 JHAERN CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2ccc(C)c(N4CCNC4=O)c2)C3)n1 ZINC000012030927 555886926 /nfs/dbraw/zinc/88/69/26/555886926.db2.gz NCENLWKNPPIEBM-SFHVURJKSA-N 0 0 493.564 3.576 10 0 JHAERN COc1ccc(CN2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c2ccccc12 ZINC000014534859 560222358 /nfs/dbraw/zinc/22/23/58/560222358.db2.gz ZHTGDAFDEHXYSS-UHFFFAOYSA-N 0 0 470.573 3.526 10 0 in-vitro JHAERN COc1cccc([C@H](CN2CCN(C(=O)c3cc(C)n(C)n3)CC2)OCc2ccc(C)cc2)c1 ZINC000034915552 569671866 /nfs/dbraw/zinc/67/18/66/569671866.db2.gz YMKFCQPDDGKNRP-SANMLTNESA-N 0 0 462.594 3.761 10 0 JHAERN COc1ccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCCC5)c4c3)CC2)cc1OC ZINC000065315648 569672860 /nfs/dbraw/zinc/67/28/60/569672860.db2.gz OROGUOVGRPUKSL-UHFFFAOYSA-N 0 0 476.577 3.997 10 0 JHAERN CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035725366 569708795 /nfs/dbraw/zinc/70/87/95/569708795.db2.gz LIDGRZUVNBPNHA-KSSFIOAISA-N 0 0 460.581 3.545 10 0 JHAERN CCNC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000035729411 569708935 /nfs/dbraw/zinc/70/89/35/569708935.db2.gz MQCJAVFZCJKAKW-MRXNPFEDSA-N 0 0 474.384 3.837 10 0 JHAERN O=C(NCC1CC1)[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036042114 569753861 /nfs/dbraw/zinc/75/38/61/569753861.db2.gz MACYGEMQWNIRBQ-OALUTQOASA-N 0 0 460.452 3.816 10 0 JHAERN CCCNC(=O)[C@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044250 569755016 /nfs/dbraw/zinc/75/50/16/569755016.db2.gz KSDQLRKCSHAEOR-OALUTQOASA-N 0 0 460.958 3.748 10 0 JHAERN CCC[C@@H](C)c1nc2c(c(C)nn2-c2ccc(F)cc2)c(N2CCCN(C(=O)COC)CC2)n1 ZINC000037377960 569784527 /nfs/dbraw/zinc/78/45/27/569784527.db2.gz QUCBZGAIRNGSJH-QGZVFWFLSA-N 0 0 468.577 3.852 10 0 JHAERN CCOC(=O)[C@@H]1[C@@H](c2cccc(OC)c2O)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000248322828 570077585 /nfs/dbraw/zinc/07/75/85/570077585.db2.gz WZSATTMCUDKXNP-HWBMXIPRSA-N 0 0 455.507 3.645 10 0 JHAERN CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21 ZINC000001419104 194117542 /nfs/dbraw/zinc/11/75/42/194117542.db2.gz LKYSMRWVCOSKGZ-UHFFFAOYSA-N 0 0 489.507 3.745 10 0 JHAERN COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630662 194344381 /nfs/dbraw/zinc/34/43/81/194344381.db2.gz NWQVNWBVWMMUOH-JWQCQUIFSA-N 0 0 490.512 3.990 10 0 JHAERN Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccccc5Cl)nc34)n2)c1 ZINC000057494749 195348377 /nfs/dbraw/zinc/34/83/77/195348377.db2.gz GLYJPUVLFNEDJE-UHFFFAOYSA-N 0 0 460.881 3.814 10 0 JHAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O ZINC000014978725 519901735 /nfs/dbraw/zinc/90/17/35/519901735.db2.gz QBBURKMFKLSBHJ-UHFFFAOYSA-N 0 0 457.574 3.888 10 0 JHAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccccc1 ZINC000022756544 520540324 /nfs/dbraw/zinc/54/03/24/520540324.db2.gz QMGHGNMXOKRTTA-GRVBVBMHSA-N 0 0 496.588 3.944 10 0 JHAERN COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4cccc(OC)c4)sc(=S)n3c2c1 ZINC000033251421 522179129 /nfs/dbraw/zinc/17/91/29/522179129.db2.gz AJGKEQIIQGHPRL-UHFFFAOYSA-N 0 0 455.517 3.709 10 0 JHAERN COc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCc4ccc(OC)c(OC)c4)cc23)cc1 ZINC000021867796 523272542 /nfs/dbraw/zinc/27/25/42/523272542.db2.gz ZDUHVNRNCUPHQT-UHFFFAOYSA-N 0 0 485.500 3.606 10 0 JHAERN CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c(C)n1 ZINC000033722592 523308992 /nfs/dbraw/zinc/30/89/92/523308992.db2.gz JSZBRBUGGDINDZ-LWUPDDLQSA-N 0 0 497.624 3.707 10 0 JHAERN COc1ccc(/C=C\C(=O)NC(=S)Nc2ccc(I)cc2)cc1OC ZINC000006406457 523430269 /nfs/dbraw/zinc/43/02/69/523430269.db2.gz IZTJDDKKIIZATK-WMZJFQQLSA-N 0 0 468.316 3.835 10 0 JHAERN COc1cccc([C@@H]2CN(C(=O)CC(C)C)C[C@@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1 ZINC000036062341 524117635 /nfs/dbraw/zinc/11/76/35/524117635.db2.gz WBGNBLZXCHVGNV-DQEYMECFSA-N 0 0 463.622 3.941 10 0 JHAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)CC2)c1C ZINC000008604916 524544910 /nfs/dbraw/zinc/54/49/10/524544910.db2.gz SLVCFTYEDUZWNZ-UHFFFAOYSA-N 0 0 486.620 3.598 10 0 JHAERN COc1ccc(OC)c(NC(=O)CSc2n[nH]c(C=Cc3ccc(OC)c(OC)c3)n2)c1 ZINC000033477620 524852685 /nfs/dbraw/zinc/85/26/85/524852685.db2.gz BJTMKMWRGOEFNF-POHAHGRESA-N 0 0 456.524 3.740 10 0 JHAERN Cc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)o1 ZINC000002697551 525788275 /nfs/dbraw/zinc/78/82/75/525788275.db2.gz MPBRUNUQZFNTFE-IGSWSUAKSA-N 0 0 485.565 3.789 10 0 JHAERN Cc1cc(C(=O)N2CCC3(C[C@H]3C(=O)NCCCn3ccnc3)CC2)c2ccc(C)c(C)c2n1 ZINC000012245390 526241588 /nfs/dbraw/zinc/24/15/88/526241588.db2.gz CKZIWCHLILDNJE-QHCPKHFHSA-N 0 0 459.594 3.805 10 0 JHAERN COc1ccccc1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000009831349 555533432 /nfs/dbraw/zinc/53/34/32/555533432.db2.gz XKVWFEFAXJZUHT-UHFFFAOYSA-N 0 0 481.556 3.545 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCc1ccccc1 ZINC000009831344 555533518 /nfs/dbraw/zinc/53/35/18/555533518.db2.gz RQFYTAZYJDFTOQ-UHFFFAOYSA-N 0 0 451.530 3.536 10 0 JHAERN CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccccc1Cl)C2 ZINC000014536657 555826097 /nfs/dbraw/zinc/82/60/97/555826097.db2.gz HQZRFWPMGDSUIT-UHFFFAOYSA-N 0 0 477.996 3.717 10 0 JHAERN COc1ccccc1NC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000020581982 555835143 /nfs/dbraw/zinc/83/51/43/555835143.db2.gz YZHGWSCSKOTYFJ-UHFFFAOYSA-N 0 0 485.606 3.693 10 0 JHAERN O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(C(=O)c1cnn(-c3ccccc3)c1)CC2 ZINC000012035932 555889144 /nfs/dbraw/zinc/88/91/44/555889144.db2.gz LUQOLIAULMRGOU-XMMPIXPASA-N 0 0 467.573 3.955 10 0 JHAERN CCC[C@]1(C2CCN(C(=O)c3ccc(OC)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000012042352 555894705 /nfs/dbraw/zinc/89/47/05/555894705.db2.gz TXXCVBFPAWFOTH-RUZDIDTESA-N 0 0 469.607 3.942 10 0 JHAERN COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1 ZINC000003818203 562929059 /nfs/dbraw/zinc/92/90/59/562929059.db2.gz DIBGTMXGHUALIU-UHFFFAOYSA-N 0 0 459.909 3.503 10 0 JHAERN CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(OC)cc4)cc3N)cc2c1C ZINC000006577031 562937640 /nfs/dbraw/zinc/93/76/40/562937640.db2.gz IBJODYJHLBMPRM-UHFFFAOYSA-N 0 0 455.492 3.609 10 0 aggregator JHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccccc2Cl)C[C@H]1C ZINC000008591572 562942944 /nfs/dbraw/zinc/94/29/44/562942944.db2.gz GWICPGWJQQUMKG-LLVKDONJSA-N 0 0 457.777 3.879 10 0 JHAERN COc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)cc1 ZINC000008604850 562946540 /nfs/dbraw/zinc/94/65/40/562946540.db2.gz KHVQTCQDOXFNEZ-UHFFFAOYSA-N 0 0 467.529 3.981 10 0 JHAERN COc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)NCc2ccco2)CC1 ZINC000009868850 562956942 /nfs/dbraw/zinc/95/69/42/562956942.db2.gz JHCGKQWKPVPRQE-UHFFFAOYSA-N 0 0 465.575 3.659 10 0 JHAERN COC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)[C@H]1CCCO1 ZINC000064137351 569616312 /nfs/dbraw/zinc/61/63/12/569616312.db2.gz GNWZBPLISBJMMG-LJQANCHMSA-N 0 0 467.547 3.595 10 0 JHAERN COCCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2 ZINC000037602612 569797619 /nfs/dbraw/zinc/79/76/19/569797619.db2.gz CFWHFRIMQSBLAM-UZUQRXQVSA-N 0 0 456.558 3.876 10 0 JHAERN Cn1c2nc(SCc3ccccc3)n(Cc3cccc(Br)c3)c2c(=O)[nH]c1=O ZINC000048523982 569846191 /nfs/dbraw/zinc/84/61/91/569846191.db2.gz PYIVHLSWUHARPR-UHFFFAOYSA-N 0 0 457.353 3.526 10 0 JHAERN CCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000169680482 569870678 /nfs/dbraw/zinc/87/06/78/569870678.db2.gz UKAGGTRJSWWSGI-AVRWGWEMSA-N 0 0 455.624 3.564 10 0 JHAERN CC[C@@H](C)NC(=O)Cn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C/C(=O)c1cc(C)cc(C)c1 ZINC000033479972 127351964 /nfs/dbraw/zinc/35/19/64/127351964.db2.gz YVPVYLBLDHKKNN-QHBNYNMGSA-N 0 0 494.682 3.655 10 0 JHAERN O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1cccc(C(F)(F)F)c1 ZINC000002927790 194172416 /nfs/dbraw/zinc/17/24/16/194172416.db2.gz HFZBOFBVAAWZBS-UHFFFAOYSA-N 0 0 482.461 3.855 10 0 JHAERN CN(CCCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 ZINC000003053604 194220012 /nfs/dbraw/zinc/22/00/12/194220012.db2.gz IRFPIWOPUADBSI-UHFFFAOYSA-N 0 0 455.555 3.561 10 0 JHAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)N1CCc2ccccc21 ZINC000003313617 194277561 /nfs/dbraw/zinc/27/75/61/194277561.db2.gz HRXCIRTXYIFDHB-UHFFFAOYSA-N 0 0 453.527 3.715 10 0 JHAERN CN(Cc1ccccc1)C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003363663 194301824 /nfs/dbraw/zinc/30/18/24/194301824.db2.gz VOBJZBZJJDUGGL-UHFFFAOYSA-N 0 0 455.543 3.784 10 0 JHAERN CCc1cccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)c1 ZINC000004757932 194394773 /nfs/dbraw/zinc/39/47/73/194394773.db2.gz RLCQRTLHJPXLKY-UHFFFAOYSA-N 0 0 479.396 3.723 10 0 JHAERN O=C(C1CCN(S(=O)(=O)c2cccc3cccnc32)CC1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000006577495 194431887 /nfs/dbraw/zinc/43/18/87/194431887.db2.gz YXPQTWBEQUCZLF-UHFFFAOYSA-N 0 0 499.036 3.638 10 0 JHAERN COc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c(OC)c1 ZINC000009836155 194987404 /nfs/dbraw/zinc/98/74/04/194987404.db2.gz WAKXRDQVCXZHHZ-ATOYYQQDSA-N 0 0 453.539 3.842 10 0 JHAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)NC(C)C)ccc2c(=O)n3CCC(C)C)cc1 ZINC000035481574 519319744 /nfs/dbraw/zinc/31/97/44/519319744.db2.gz KJOVNVLZNOYRNF-UHFFFAOYSA-N 0 0 473.577 3.687 10 0 JHAERN CC(C)CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000021712632 519661360 /nfs/dbraw/zinc/66/13/60/519661360.db2.gz UKORHWBUGWBIEI-OAQYLSRUSA-N 0 0 478.014 3.908 10 0 JHAERN CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O ZINC000012219235 519742184 /nfs/dbraw/zinc/74/21/84/519742184.db2.gz QVTKRSITRYTKKV-SFHVURJKSA-N 0 0 463.582 3.711 10 0 JHAERN CCCN1C(=O)c2c(C(=O)Nc3ccccc3CC)ncn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000035504715 521702872 /nfs/dbraw/zinc/70/28/72/521702872.db2.gz OUFITAHTNKUPRX-HHHXNRCGSA-N 0 0 473.577 3.639 10 0 JHAERN COC(=O)c1cccc(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)c2cnn4cccnc24)C3)c1 ZINC000014963639 522188373 /nfs/dbraw/zinc/18/83/73/522188373.db2.gz IUEDGRIKLJFLKP-SFHVURJKSA-N 0 0 462.893 3.570 10 0 JHAERN CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)C)CC2)C(=O)N1CCOCC1 ZINC000037604572 523044497 /nfs/dbraw/zinc/04/44/97/523044497.db2.gz PSTOGPNFUKQSDP-JWQCQUIFSA-N 0 0 468.569 3.972 10 0 JHAERN COc1ccc(CCNC(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000036255659 523965534 /nfs/dbraw/zinc/96/55/34/523965534.db2.gz ADJKPZPBUMHJAN-RUZDIDTESA-N 0 0 485.575 3.649 10 0 JHAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(Cl)c(OC)c2)cc1OC ZINC000020259077 524012418 /nfs/dbraw/zinc/01/24/18/524012418.db2.gz YIIUKLYCAMUPOA-UHFFFAOYSA-N 0 0 480.030 3.897 10 0 JHAERN COc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(C[C@@H]1CCCO1)C(=O)C1CC1 ZINC000036118205 524681297 /nfs/dbraw/zinc/68/12/97/524681297.db2.gz HRLXSGZMOGAVEL-PZJWPPBQSA-N 0 0 484.618 3.679 10 0 JHAERN COc1ccc(OC)c(C(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)c1 ZINC000014882840 524806862 /nfs/dbraw/zinc/80/68/62/524806862.db2.gz ZBKNYGWEBHPGRN-FQEVSTJZSA-N 0 0 467.543 3.508 10 0 JHAERN Cc1cn(Cc2cccc(C(=O)NC[C@@H]3CCCO3)c2)/c(=N/C(=O)c2ccc(F)cc2)s1 ZINC000037437600 525911020 /nfs/dbraw/zinc/91/10/20/525911020.db2.gz FVTOKVUHRGRYQZ-AQTDBHCXSA-N 0 0 453.539 3.695 10 0 JHAERN Cc1ccc(-n2nc(N3CCCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)ccc2=O)cc1C ZINC000033037630 525928771 /nfs/dbraw/zinc/92/87/71/525928771.db2.gz LFASFAPNOOQQGQ-UHFFFAOYSA-N 0 0 480.634 3.874 10 0 JHAERN C[C@H](C(=O)N1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467350 525986725 /nfs/dbraw/zinc/98/67/25/525986725.db2.gz NWMIKVUFUCIPPD-NFIYDPBHSA-N 0 0 475.605 3.634 10 0 JHAERN O=C(c1ccc2c(=O)[nH]c3c(-c4ccccc4)nnn3c2c1)N1CCN(Cc2ccccc2)CC1 ZINC000021867051 526720796 /nfs/dbraw/zinc/72/07/96/526720796.db2.gz HQJKBZMBHFKKBE-UHFFFAOYSA-N 0 0 464.529 3.608 10 0 JHAERN Cn1c2nnc(SCC(=O)c3ccc(F)cc3)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O ZINC000033256841 527127454 /nfs/dbraw/zinc/12/74/54/527127454.db2.gz IMEAENRRHKYBKT-UHFFFAOYSA-N 0 0 493.564 3.758 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCc1ccco1 ZINC000009831443 555533810 /nfs/dbraw/zinc/53/38/10/555533810.db2.gz XNBRDQRTHVXUQQ-UHFFFAOYSA-N 0 0 461.909 3.588 10 0 JHAERN OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H]([N@@H+]2CCc3ccccc3C2)[C@@H]1O ZINC000020464698 555791368 /nfs/dbraw/zinc/79/13/68/555791368.db2.gz BRWJYTKTHLVCTC-GIFPIDKJSA-N 0 0 494.582 3.515 10 0 biogenic JHAERN CC[C@H]1c2cccn2CCN1C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O ZINC000011872421 555847524 /nfs/dbraw/zinc/84/75/24/555847524.db2.gz KGBPXYURJMJGNP-HFZDXXHNSA-N 0 0 451.542 3.950 10 0 JHAERN COCC(=O)Nc1cc2nc(-c3ccncc3)n(C)c2c(C(=O)N2CCN(c3ccccc3)C[C@@H]2C)c1 ZINC000011996086 555878119 /nfs/dbraw/zinc/87/81/19/555878119.db2.gz ADDXSTKAPGKRKD-IBGZPJMESA-N 0 0 498.587 3.571 10 0 JHAERN CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1 ZINC000004217449 562932815 /nfs/dbraw/zinc/93/28/15/562932815.db2.gz IMOLVSPMDGCLMB-UHFFFAOYSA-N 0 0 498.620 3.737 10 0 in-man JHAERN CC1CCC2(CC1)OC[C@H](C(=O)NC[C@H]1CCCO1)N2C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035981531 569742671 /nfs/dbraw/zinc/74/26/71/569742671.db2.gz VGIJAABEKRVIDW-PUPZFBQESA-N 0 0 454.489 3.748 10 0 JHAERN CC(C)CNC(=O)[C@H]1COC2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)c1ccccc1 ZINC000035986670 569742964 /nfs/dbraw/zinc/74/29/64/569742964.db2.gz DXMDXPCONOAZSM-JOCHJYFZSA-N 0 0 483.996 3.586 10 0 JHAERN Cc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2ccccc2)N3C(=O)c2ccccc2)c1 ZINC000035986868 569743132 /nfs/dbraw/zinc/74/31/32/569743132.db2.gz VVWLIQHLDGMPOK-AREMUKBSSA-N 0 0 497.595 3.785 10 0 JHAERN CC(=O)Nc1ccc([C@H]2OC(=O)N(Cc3ccc(C)cc3)[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000036216729 569757386 /nfs/dbraw/zinc/75/73/86/569757386.db2.gz DEMWUJCWYRTARF-DNQXCXABSA-N 0 0 458.518 3.727 10 0 JHAERN CC(=O)N1CCN(C(=O)Cc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2)CC1 ZINC000037279471 569782546 /nfs/dbraw/zinc/78/25/46/569782546.db2.gz FMTQTUGOYOJPGA-UHFFFAOYSA-N 0 0 455.558 3.767 10 0 JHAERN O=C(CN(Cc1ccccc1)C(=O)c1csc(Nc2ccc(F)cc2)n1)N1CCOCC1 ZINC000037425911 569789015 /nfs/dbraw/zinc/78/90/15/569789015.db2.gz SUGWIZWHVRRTLP-UHFFFAOYSA-N 0 0 454.527 3.527 10 0 JHAERN COC(=O)c1c2cc(-c3ccccc3)ncn2c(C(=O)c2ccc(OC)c(OC)c2)c1C(=O)OC ZINC000048523536 569846046 /nfs/dbraw/zinc/84/60/46/569846046.db2.gz DDZDJNCGRFMHCV-UHFFFAOYSA-N 0 0 474.469 3.823 10 0 JHAERN O[C@H](c1nc2cc(Br)ccc2[nH]1)[C@H](O)c1nc2cc(Br)ccc2[nH]1 ZINC000048523225 569846085 /nfs/dbraw/zinc/84/60/85/569846085.db2.gz TWBMVNCWFVTKTP-KBPBESRZSA-N 0 0 452.106 3.731 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc21 ZINC000001187597 194064951 /nfs/dbraw/zinc/06/49/51/194064951.db2.gz QHONVIMSZSNHLT-OBVMJLIASA-N 0 0 488.565 3.862 10 0 JHAERN Cc1ccc(Cn2c3nnc(SCC(=O)NC4CCCCC4)n3c3ccccc3c2=O)cc1 ZINC000003511856 194334362 /nfs/dbraw/zinc/33/43/62/194334362.db2.gz ILSHEMJRQVJYKP-UHFFFAOYSA-N 0 0 461.591 3.942 10 0 JHAERN COc1ccc(F)c(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1 ZINC000020907878 195245593 /nfs/dbraw/zinc/24/55/93/195245593.db2.gz NVRIVGBNUHLUPV-FQEVSTJZSA-N 0 0 455.534 3.594 10 0 JHAERN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(C)nc4c(C)cccc24)CCO3)CC1 ZINC000020994529 195263498 /nfs/dbraw/zinc/26/34/98/195263498.db2.gz QMHGOMZGMFHNQX-UHFFFAOYSA-N 0 0 472.589 3.551 10 0 JHAERN COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n[nH]2)c(OC)c1 ZINC000057477076 195343257 /nfs/dbraw/zinc/34/32/57/195343257.db2.gz QQRYIGPRYJWBFQ-UHFFFAOYSA-N 0 0 470.551 3.521 10 0 JHAERN CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ccccc2)CC1 ZINC000058022624 195362851 /nfs/dbraw/zinc/36/28/51/195362851.db2.gz XNFVLSYWYQYBAE-UHFFFAOYSA-N 0 0 461.562 3.683 10 0 JHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(Cl)c3)c21 ZINC000008661129 519630598 /nfs/dbraw/zinc/63/05/98/519630598.db2.gz NIJKNECGFRTVEH-UHFFFAOYSA-N 0 0 485.787 3.814 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000016688828 520483529 /nfs/dbraw/zinc/48/35/29/520483529.db2.gz XICSHGBNUCTSOV-XPCGLTFESA-N 0 0 492.597 3.514 10 0 JHAERN CC1(C)C[C@H](NS(=O)(=O)c2ccccc2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 ZINC000020464620 520556227 /nfs/dbraw/zinc/55/62/27/520556227.db2.gz LLOIACNRSZWMGI-NBMBROAQSA-N 0 0 462.656 3.704 10 0 JHAERN CCOC(=O)CCC(=O)N1CCc2c3cc(OC)ccc3[nH]c2[C@@H]1c1ccc(COC(C)=O)o1 ZINC000023439416 520619148 /nfs/dbraw/zinc/61/91/48/520619148.db2.gz OGSIVPJNKLWLSX-VWLOTQADSA-N 0 0 468.506 3.650 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2c2cc(Cl)ccc2c1=O ZINC000033255040 521641337 /nfs/dbraw/zinc/64/13/37/521641337.db2.gz UXWLEBVNZWVPHG-UHFFFAOYSA-N 0 0 471.926 3.567 10 0 JHAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cc(C)n(C)n4)c(C)o3)cc2)o1 ZINC000014879936 522966482 /nfs/dbraw/zinc/96/64/82/522966482.db2.gz OALLCSVSWAGEIS-UHFFFAOYSA-N 0 0 463.494 3.614 10 0 JHAERN COCCN1C(=O)C[C@@](CC(=O)N2CCC(Cc3ccccc3)CC2)(c2ccccc2Cl)C1=O ZINC000014880859 523798719 /nfs/dbraw/zinc/79/87/19/523798719.db2.gz ULDIVLQXSVHYAQ-MHZLTWQESA-N 0 0 483.008 3.855 10 0 JHAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)c3cc(C)ccc3C)nnc1n(C)c2=O ZINC000033256741 524000259 /nfs/dbraw/zinc/00/02/59/524000259.db2.gz RCXDQHCHIXHINU-INIZCTEOSA-N 0 0 477.590 3.701 10 0 JHAERN COc1ccc(NC(=O)CSc2nnc3n2c2ccc(F)cc2c(=O)n3CC(C)C)cc1OC ZINC000033255119 524515893 /nfs/dbraw/zinc/51/58/93/524515893.db2.gz DHRUYVLGSGEQBU-UHFFFAOYSA-N 0 0 485.541 3.587 10 0 JHAERN COc1ccc(Nc2nc(-c3ccccc3)ncc2C(=O)NCCCN2CCCC2=O)cc1OC ZINC000034921996 524714633 /nfs/dbraw/zinc/71/46/33/524714633.db2.gz DBLLXSOXIFMTLE-UHFFFAOYSA-N 0 0 475.549 3.647 10 0 JHAERN C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@@H](COCc2cccc(C(F)(F)F)c2)C1 ZINC000022639513 525256491 /nfs/dbraw/zinc/25/64/91/525256491.db2.gz LPAYLAWFVOKARG-DYESRHJHSA-N 0 0 480.483 3.764 10 0 JHAERN C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467349 525983999 /nfs/dbraw/zinc/98/39/99/525983999.db2.gz NWMIKVUFUCIPPD-CHYNBCOXSA-N 0 0 475.605 3.634 10 0 JHAERN COc1cccc(CSc2nnc3n2c2ccccc2c(=O)n3CCC(=O)NC2CCCC2)c1 ZINC000033292082 526070908 /nfs/dbraw/zinc/07/09/08/526070908.db2.gz RZCFJTJZIIYNFJ-UHFFFAOYSA-N 0 0 477.590 3.794 10 0 JHAERN Cc1ccc(C(=O)N2CCC([C@H](NC(=O)c3ccccc3F)C(=O)N3CCCCC3)CC2)cc1 ZINC000036208325 526086546 /nfs/dbraw/zinc/08/65/46/526086546.db2.gz LDCQBOVWZZMFTC-DEOSSOPVSA-N 0 0 465.569 3.797 10 0 JHAERN COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)c1 ZINC000020377590 526196865 /nfs/dbraw/zinc/19/68/65/526196865.db2.gz AEIGTAALMGFHKX-JOCHJYFZSA-N 0 0 461.543 3.772 10 0 JHAERN O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(c2ccnc(-c3ccc(F)cc3)n2)CC1 ZINC000035502313 527230016 /nfs/dbraw/zinc/23/00/16/527230016.db2.gz YDKGXYCSAITAGJ-UHFFFAOYSA-N 0 0 461.541 3.974 10 0 JHAERN Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)[C@H](c3cccnc3)N3CCOCC3)C2)n1 ZINC000014971367 527287181 /nfs/dbraw/zinc/28/71/81/527287181.db2.gz KNJKWCIZLVIRNA-IGKIAQTJSA-N 0 0 471.605 3.550 10 0 JHAERN CCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)C(C)(C)C)C2=O)cc1 ZINC000009030172 554867460 /nfs/dbraw/zinc/86/74/60/554867460.db2.gz HOHSPTVTHVVRGP-SDXDJHTJSA-N 0 0 450.626 3.686 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCc1ccccc1Cl ZINC000009831238 555532890 /nfs/dbraw/zinc/53/28/90/555532890.db2.gz OTASBRMPIVYOOU-UHFFFAOYSA-N 0 0 471.948 3.995 10 0 JHAERN CCOc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCC(C)C)cc1 ZINC000009831593 555534013 /nfs/dbraw/zinc/53/40/13/555534013.db2.gz VSVYRRKQIGDLAQ-UHFFFAOYSA-N 0 0 475.593 3.781 10 0 JHAERN COc1cc(-c2ccnc(N3CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)n2)cc(OC)c1OC ZINC000023447811 556063792 /nfs/dbraw/zinc/06/37/92/556063792.db2.gz KVIWMPAZGNTUNB-UHFFFAOYSA-N 0 0 486.931 3.924 10 0 JHAERN CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H](c2cccnc2)N2CCOCC2)C3)s1 ZINC000019595688 556356326 /nfs/dbraw/zinc/35/63/26/556356326.db2.gz WISLIWGPCMUXCJ-RDPSFJRHSA-N 0 0 495.576 3.645 10 0 JHAERN Cc1cccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000008594096 562943525 /nfs/dbraw/zinc/94/35/25/562943525.db2.gz UQEAIYLOOJYMHS-UHFFFAOYSA-N 0 0 491.407 3.859 10 0 JHAERN CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 ZINC000038562903 563135054 /nfs/dbraw/zinc/13/50/54/563135054.db2.gz LCQYMDMUCJFFKN-UHFFFAOYSA-N 0 0 452.588 3.503 10 0 JHAERN O=c1[nH]c(Cc2cccc(F)c2)nc2c1CN(S(=O)(=O)c1cc(Cl)ccc1Cl)CC2 ZINC000035819029 569712607 /nfs/dbraw/zinc/71/26/07/569712607.db2.gz KQLIJOGWJYZMNG-UHFFFAOYSA-N 0 0 468.337 3.554 10 0 JHAERN CC(C)CC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1)C(C)C ZINC000036030963 569751864 /nfs/dbraw/zinc/75/18/64/569751864.db2.gz UJKKCULOOJZHID-QFIPXVFZSA-N 0 0 461.628 3.819 10 0 JHAERN COc1ccc(Oc2nc(N3CCOCC3)nc3c2CN(C(=O)Nc2ccccc2)CC3)cc1 ZINC000037580606 569796580 /nfs/dbraw/zinc/79/65/80/569796580.db2.gz JPRLLSZZZCLBDD-UHFFFAOYSA-N 0 0 461.522 3.704 10 0 JHAERN O=C(NCCc1cccs1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@@H]12 ZINC000169681882 569870911 /nfs/dbraw/zinc/87/09/11/569870911.db2.gz CUWVSWMLMRKEIN-CTNGQTDRSA-N 0 0 487.551 3.783 10 0 JHAERN C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@H]4[C@H]2[C@H]1O)C3(C)C ZINC000299817922 570177702 /nfs/dbraw/zinc/17/77/02/570177702.db2.gz ZLHWPIKKGZWBKR-VEOSCAGDSA-N 0 0 480.601 3.710 10 0 JHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)c21 ZINC000003654959 194351596 /nfs/dbraw/zinc/35/15/96/194351596.db2.gz CGVHQCWVAIRWII-INIZCTEOSA-N 0 0 492.439 3.566 10 0 JHAERN Cc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000008594277 194462117 /nfs/dbraw/zinc/46/21/17/194462117.db2.gz DYFVTLZVAHWCPS-UHFFFAOYSA-N 0 0 491.407 3.859 10 0 JHAERN C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000009647663 194853452 /nfs/dbraw/zinc/85/34/52/194853452.db2.gz MTAWXPCGCQTSOJ-GFCCVEGCSA-N 0 0 453.593 3.913 10 0 JHAERN Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)nn2c1C ZINC000009840961 194988739 /nfs/dbraw/zinc/98/87/39/194988739.db2.gz AUSMDORBMIMEBO-UHFFFAOYSA-N 0 0 475.574 3.778 10 0 JHAERN COc1ccc(F)c(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)c1 ZINC000020907875 195245316 /nfs/dbraw/zinc/24/53/16/195245316.db2.gz NVRIVGBNUHLUPV-HXUWFJFHSA-N 0 0 455.534 3.594 10 0 JHAERN Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccncc2)C1 ZINC000020861138 195233658 /nfs/dbraw/zinc/23/36/58/195233658.db2.gz HMMMLEWQXUYPDA-FYCOFBDGSA-N 0 0 458.565 3.649 10 0 JHAERN CCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1ccc(OCC)cc1 ZINC000020932308 195251484 /nfs/dbraw/zinc/25/14/84/195251484.db2.gz IZNHLBIQQODUKD-NRFANRHFSA-N 0 0 456.539 3.594 10 0 JHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3cccs3)c21 ZINC000021150880 195282375 /nfs/dbraw/zinc/28/23/75/195282375.db2.gz YLCZJJOWLCEZMJ-OAHLLOKOSA-N 0 0 455.399 3.945 10 0 JHAERN CCCS(=O)(=O)N1CC(=O)N(c2c(C)cc(C)cc2C)[C@@](C)(C(=O)NC2CCCCCC2)C1 ZINC000021528483 195306713 /nfs/dbraw/zinc/30/67/13/195306713.db2.gz ZHCLJJFMBOALOG-RUZDIDTESA-N 0 0 477.671 3.598 10 0 JHAERN COc1cc([C@@H](C)NS(=O)(=O)CCn2nnc3ccccc32)ccc1OCc1ccccc1 ZINC000058135019 195365505 /nfs/dbraw/zinc/36/55/05/195365505.db2.gz OUORBGMCDFLKBP-GOSISDBHSA-N 0 0 466.563 3.700 10 0 JHAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)NCC(C)C)ccc2c(=O)n3CC(C)C)cc1 ZINC000035481570 519319028 /nfs/dbraw/zinc/31/90/28/519319028.db2.gz ZCZOWNRHZLLURL-UHFFFAOYSA-N 0 0 473.577 3.544 10 0 JHAERN CC(C)Cc1cc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)no1 ZINC000020453794 519428310 /nfs/dbraw/zinc/42/83/10/519428310.db2.gz AFRXWBRYIAZQFL-UHFFFAOYSA-N 0 0 489.620 3.621 10 0 JHAERN CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1cc3ccccc3[nH]1)C2 ZINC000014749004 519533242 /nfs/dbraw/zinc/53/32/42/519533242.db2.gz BRDYTHHAJUOEPS-UHFFFAOYSA-N 0 0 456.550 3.544 10 0 JHAERN CC(C)CNC(=O)CCn1c2nnc(SCc3cccc(F)c3)n2c2ccccc2c1=O ZINC000033292092 519733877 /nfs/dbraw/zinc/73/38/77/519733877.db2.gz PWGUMDBLLPVILL-UHFFFAOYSA-N 0 0 453.543 3.638 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3cc(C)no3)c21 ZINC000021719710 521155998 /nfs/dbraw/zinc/15/59/98/521155998.db2.gz KRPGXVICEMELNN-OAHLLOKOSA-N 0 0 468.373 3.570 10 0 JHAERN CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCCc3ccc(OC)c(OC)c3)c2c1C ZINC000002912247 521618602 /nfs/dbraw/zinc/61/86/02/521618602.db2.gz JDZWCSSDXKGNCW-UHFFFAOYSA-N 0 0 473.551 3.564 10 0 JHAERN CCCn1c2nnc(SCC(=O)c3ccccc3)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000033256601 521642346 /nfs/dbraw/zinc/64/23/46/521642346.db2.gz DGWZRQSLASRTSF-INIZCTEOSA-N 0 0 477.590 3.958 10 0 JHAERN COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(OC)c(O)c3)cnc2n1C ZINC000014749487 521769584 /nfs/dbraw/zinc/76/95/84/521769584.db2.gz XXDRRLDURGYJCB-UHFFFAOYSA-N 0 0 490.516 3.947 10 0 JHAERN COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014886202 521781560 /nfs/dbraw/zinc/78/15/60/521781560.db2.gz VCLHLMVAUAIFOV-LJQANCHMSA-N 0 0 494.510 3.660 10 0 JHAERN COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014886199 521782192 /nfs/dbraw/zinc/78/21/92/521782192.db2.gz VCLHLMVAUAIFOV-IBGZPJMESA-N 0 0 494.510 3.660 10 0 JHAERN COc1ccc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)c(OC)c1OC ZINC000014962161 523718201 /nfs/dbraw/zinc/71/82/01/523718201.db2.gz REEJYYFGOMXNOL-GOSISDBHSA-N 0 0 498.605 3.553 10 0 JHAERN COCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1)C[C@@H](O)COC(C)C ZINC000036206444 523777340 /nfs/dbraw/zinc/77/73/40/523777340.db2.gz YVNOKVIZNDIUJW-GOSISDBHSA-N 0 0 459.612 3.503 10 0 JHAERN COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(Cc3c(F)ccc(F)c3F)CC2=O)cc1 ZINC000014732830 524041023 /nfs/dbraw/zinc/04/10/23/524041023.db2.gz BKSXONNBBIGCJT-NRFANRHFSA-N 0 0 485.506 3.937 10 0 JHAERN COc1cccc([C@H]2CN(C(=O)CC(C)C)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1 ZINC000036062338 524179083 /nfs/dbraw/zinc/17/90/83/524179083.db2.gz WBGNBLZXCHVGNV-JWQCQUIFSA-N 0 0 463.622 3.941 10 0 JHAERN Cc1ccc(Cn2c3nn(CC(=O)c4cc(C)ccc4C)c(=O)n3c3ccccc3c2=O)cc1 ZINC000035480080 524771050 /nfs/dbraw/zinc/77/10/50/524771050.db2.gz OANACNQRILOPIT-UHFFFAOYSA-N 0 0 452.514 3.667 10 0 JHAERN C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@H](COCc2cccc(C(F)(F)F)c2)C1 ZINC000022639525 525125061 /nfs/dbraw/zinc/12/50/61/525125061.db2.gz LPAYLAWFVOKARG-UWJYYQICSA-N 0 0 480.483 3.764 10 0 JHAERN COc1cccc(C[C@]2(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)CCC(=O)N2)c1 ZINC000014958527 526081462 /nfs/dbraw/zinc/08/14/62/526081462.db2.gz ZYZDDNAFOWMEOA-RUZDIDTESA-N 0 0 470.997 3.830 10 0 JHAERN COc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2ccc(F)cc2)c1 ZINC000034694142 526110558 /nfs/dbraw/zinc/11/05/58/526110558.db2.gz WFNCMSIJMJZNMY-UHFFFAOYSA-N 0 0 456.477 3.593 10 0 JHAERN Cc1ccc(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)s1 ZINC000014985109 526115419 /nfs/dbraw/zinc/11/54/19/526115419.db2.gz YZHYUTDCQPKUGX-UHFFFAOYSA-N 0 0 463.534 3.954 10 0 JHAERN CSc1nccc(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)[C@@H]2Cc4ccccc4O2)C3)n1 ZINC000012245049 526221783 /nfs/dbraw/zinc/22/17/83/526221783.db2.gz NFVHRPMHBSKRTA-UZLBHIALSA-N 0 0 453.951 3.942 10 0 JHAERN Cc1noc(C)c1C(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(F)c2)C1 ZINC000014532100 526468187 /nfs/dbraw/zinc/46/81/87/526468187.db2.gz TYZMHQVAIZRRJA-QHCPKHFHSA-N 0 0 465.525 3.543 10 0 JHAERN CC(C)OCCC[N@H+](C)C1CCN(c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000096399424 535324014 /nfs/dbraw/zinc/32/40/14/535324014.db2.gz BZTSCJVPUBVUSY-UHFFFAOYSA-N 0 0 472.561 3.887 10 0 JHAERN COc1ccc(-n2c(=O)c3ccc(C(=O)N(C)Cc4ccccc4)cc3[nH]c2=S)c(OC)c1 ZINC000003630143 554467409 /nfs/dbraw/zinc/46/74/09/554467409.db2.gz BXHNNDOIBFFZJP-UHFFFAOYSA-N 0 0 461.543 3.964 10 0 JHAERN CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccccc4C)c(=O)n2C3)cc1 ZINC000008297938 554565251 /nfs/dbraw/zinc/56/52/51/554565251.db2.gz STZAADIDECSANP-VQTJNVASSA-N 0 0 477.586 3.590 10 0 biogenic JHAERN CC[C@@H](C)NC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009836220 555541700 /nfs/dbraw/zinc/54/17/00/555541700.db2.gz FPCWAGOJNQOAPI-JRVVOHRXSA-N 0 0 456.539 3.546 10 0 JHAERN COc1ccc(N(C)S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1 ZINC000020114129 555651755 /nfs/dbraw/zinc/65/17/55/555651755.db2.gz GXOLFXAURXEHJQ-GFCCVEGCSA-N 0 0 453.358 3.580 10 0 JHAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(Cl)c(OC)c2)cc1 ZINC000020248547 555742765 /nfs/dbraw/zinc/74/27/65/555742765.db2.gz HXWSOUIXZFCDKL-UHFFFAOYSA-N 0 0 450.004 3.888 10 0 JHAERN CC(C)Cn1cc(C(=O)NC[C@H]2OCCc3ccccc32)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000011815344 555830207 /nfs/dbraw/zinc/83/02/07/555830207.db2.gz SSTGGBBJMPQBBO-XMMPIXPASA-N 0 0 465.594 3.564 10 0 JHAERN O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccc(Cl)cc1 ZINC000020577346 555832016 /nfs/dbraw/zinc/83/20/16/555832016.db2.gz GDVPSABCXWBUHZ-HSZRJFAPSA-N 0 0 470.909 3.640 10 0 JHAERN COc1ccc(-c2ccnc(-n3ncc(C(=O)NCCc4cccnc4)c3C3CC3)n2)cc1F ZINC000011912820 555862095 /nfs/dbraw/zinc/86/20/95/555862095.db2.gz HDJHEXAQCMLVOD-UHFFFAOYSA-N 0 0 458.497 3.722 10 0 JHAERN O=C(Nc1ccc(N2CCOCC2)cc1)[C@]1(N2CCC2=O)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008696005 569593642 /nfs/dbraw/zinc/59/36/42/569593642.db2.gz BHUDWTOLODQWKJ-IWHLBADBSA-N 0 0 459.590 3.648 10 0 JHAERN COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](c2ccc(OC)c(OC)c2)CN(C(=O)NC(C)C)C1 ZINC000034733046 569653550 /nfs/dbraw/zinc/65/35/50/569653550.db2.gz ABMWFTGIWMVBRC-FGZHOGPDSA-N 0 0 483.609 3.595 10 0 JHAERN O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)OCO2)c1csc(COc2ccccc2)n1 ZINC000034905148 569670318 /nfs/dbraw/zinc/67/03/18/569670318.db2.gz RDIOWEPCMBWKNM-MOPGFXCFSA-N 0 0 479.558 3.922 10 0 JHAERN COCCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccccc1OC ZINC000035765274 569709809 /nfs/dbraw/zinc/70/98/09/569709809.db2.gz NMLYMZUJQANUHX-UHFFFAOYSA-N 0 0 450.535 3.648 10 0 JHAERN CC(C)C[C@@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C(=O)Nc1ccc(F)cc1 ZINC000037577835 569796346 /nfs/dbraw/zinc/79/63/46/569796346.db2.gz QSDTUWGMBLNWJQ-JOCHJYFZSA-N 0 0 491.567 3.852 10 0 JHAERN CCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459306 194161488 /nfs/dbraw/zinc/16/14/88/194161488.db2.gz OYEMRTVAOJQNDH-UHFFFAOYSA-N 0 0 463.397 3.959 10 0 JHAERN O=C1[C@@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N12 ZINC000002964413 194183665 /nfs/dbraw/zinc/18/36/65/194183665.db2.gz OQYHXXMXXQYTOX-OAQYLSRUSA-N 0 0 465.538 3.829 10 0 JHAERN CCOC(=O)c1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003311779 194276992 /nfs/dbraw/zinc/27/69/92/194276992.db2.gz ZWLIEOOSTMOGLG-UHFFFAOYSA-N 0 0 499.552 3.941 10 0 JHAERN O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc21 ZINC000008598184 194465596 /nfs/dbraw/zinc/46/55/96/194465596.db2.gz UHHMIHHAKUABOZ-CQSZACIVSA-N 0 0 456.471 3.502 10 0 JHAERN O=C(c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F)N1CCN(Cc2ccccc2)CC1 ZINC000020664212 195197361 /nfs/dbraw/zinc/19/73/61/195197361.db2.gz MPXILCZMNGOXHQ-UHFFFAOYSA-N 0 0 479.577 3.535 10 0 JHAERN CC(=O)N1C[C@H](C)Oc2ccc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)cc21 ZINC000021152542 195283645 /nfs/dbraw/zinc/28/36/45/195283645.db2.gz WZZYCVWFPZCRFH-SFHVURJKSA-N 0 0 492.601 3.717 10 0 JHAERN CCCS(=O)(=O)N1CC(=O)N(c2c(C)cc(C)cc2C)[C@](C)(C(=O)NC2CCCCCC2)C1 ZINC000021528484 195306730 /nfs/dbraw/zinc/30/67/30/195306730.db2.gz ZHCLJJFMBOALOG-VWLOTQADSA-N 0 0 477.671 3.598 10 0 JHAERN CC(C)OCCCn1c2nnc(SCC(=O)Nc3ccccc3F)n2c2ccccc2c1=O ZINC000033254982 519764972 /nfs/dbraw/zinc/76/49/72/519764972.db2.gz MRWCHRMZSLAPJN-UHFFFAOYSA-N 0 0 469.542 3.729 10 0 JHAERN CC(C)OCCCn1c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2c2ccccc2c1=O ZINC000033254981 519765031 /nfs/dbraw/zinc/76/50/31/519765031.db2.gz RGXJXOXKFARUOB-UHFFFAOYSA-N 0 0 487.532 3.868 10 0 JHAERN CCCNC(=O)N(CC)CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1 ZINC000036071597 519883033 /nfs/dbraw/zinc/88/30/33/519883033.db2.gz JVIMCVUUOSBGEO-UHFFFAOYSA-N 0 0 479.412 3.541 10 0 JHAERN CC(C)n1cc(C(=O)NCc2ccc(-n3cccn3)cc2)c(=O)c(C(=O)N[C@H](C)c2ccco2)c1 ZINC000014981926 519941817 /nfs/dbraw/zinc/94/18/17/519941817.db2.gz HMKXNRADQBBATF-GOSISDBHSA-N 0 0 473.533 3.629 10 0 JHAERN CCCCN1C(=O)c2cc(C(=O)NCc3ccccc3Cl)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877876 520565111 /nfs/dbraw/zinc/56/51/11/520565111.db2.gz YBTRIOCULDKMPA-VWLOTQADSA-N 0 0 486.016 3.540 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3cc(C)on3)c21 ZINC000021719714 521156094 /nfs/dbraw/zinc/15/60/94/521156094.db2.gz JMIFASBXUJGGNJ-MRXNPFEDSA-N 0 0 468.373 3.570 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3cccc(C)c3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256587 521641524 /nfs/dbraw/zinc/64/15/24/521641524.db2.gz GSOIOTSOIHJTJQ-UHFFFAOYSA-N 0 0 492.605 3.632 10 0 JHAERN CCN1CCN(C(=O)c2ccc(Nc3c(Oc4ccc(C)cc4C)cnn(C)c3=O)cc2)CC1 ZINC000036073224 521670486 /nfs/dbraw/zinc/67/04/86/521670486.db2.gz AZIMIGLBGYPZBQ-UHFFFAOYSA-N 0 0 461.566 3.711 10 0 JHAERN COC(=O)c1c(C)c(C(=O)N(C)C)sc1NC(=S)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000033470860 521751496 /nfs/dbraw/zinc/75/14/96/521751496.db2.gz PNIJYFOSFQWDHB-FLIBITNWSA-N 0 0 486.663 3.573 10 0 JHAERN COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NCc4ccc(OC)cc4)sc(=S)n3c2c1 ZINC000033251414 522180044 /nfs/dbraw/zinc/18/00/44/522180044.db2.gz RETDAIGURGGQRY-UHFFFAOYSA-N 0 0 455.517 3.709 10 0 JHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1cccc(OC)c1 ZINC000067674185 523763906 /nfs/dbraw/zinc/76/39/06/523763906.db2.gz LDVOLDHTIRHCJZ-UTKZUKDTSA-N 0 0 455.942 3.684 10 0 JHAERN COCCN1C(=O)C[C@](CC(=O)NCC[C@@H](c2ccco2)c2ccccc2)(c2ccccc2C)C1=O ZINC000014995848 523800161 /nfs/dbraw/zinc/80/01/61/523800161.db2.gz CXQKWTCTFIPHIK-RNWIMVQKSA-N 0 0 488.584 3.960 10 0 JHAERN COc1ccc(CCNC(=O)c2cn(C3CCCCC3)cc(C(=O)NC(C)(C)C)c2=O)cc1 ZINC000012452995 523971209 /nfs/dbraw/zinc/97/12/09/523971209.db2.gz VSPNXHYKWORGRF-UHFFFAOYSA-N 0 0 453.583 3.863 10 0 JHAERN Cc1ccc(Cn2c(=O)c(N3CCC[C@H](C(=O)NC4CCCCC4)C3)nc3cccnc32)cc1 ZINC000033259723 524763295 /nfs/dbraw/zinc/76/32/95/524763295.db2.gz SHCSLRBMLWZRGH-NRFANRHFSA-N 0 0 459.594 3.814 10 0 JHAERN Cc1c(C(=O)NCC2(c3ccccc3)CCOCC2)cnn1-c1nccc(-c2ccc3c(c2)OCO3)n1 ZINC000014986342 525607686 /nfs/dbraw/zinc/60/76/86/525607686.db2.gz OPWRSTFDMZHOOS-UHFFFAOYSA-N 0 0 497.555 3.845 10 0 JHAERN Cc1ccc(C(=O)N2CCC([C@@H](NC(=O)c3ccccc3F)C(=O)N3CCCCC3)CC2)cc1 ZINC000036208326 526086676 /nfs/dbraw/zinc/08/66/76/526086676.db2.gz LDCQBOVWZZMFTC-XMMPIXPASA-N 0 0 465.569 3.797 10 0 JHAERN Cc1ccc(C)c(C(=O)CSc2nnc3n2c2cc(C(=O)NC4CCCC4)ccc2c(=O)n3C)c1 ZINC000033256813 526258716 /nfs/dbraw/zinc/25/87/16/526258716.db2.gz YUHOGDDVIGLLAT-UHFFFAOYSA-N 0 0 489.601 3.845 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@@H]3CCCC[C@H]3C)c21 ZINC000002601844 554240367 /nfs/dbraw/zinc/24/03/67/554240367.db2.gz ASXLGELHGRYTTP-RHSMWYFYSA-N 0 0 485.444 3.607 10 0 JHAERN CC[C@H]1CCCCN1C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604533 555431578 /nfs/dbraw/zinc/43/15/78/555431578.db2.gz YMQNTXCGQZMLMH-SFHVURJKSA-N 0 0 497.455 3.703 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCc1ccc(F)cc1 ZINC000009831341 555533486 /nfs/dbraw/zinc/53/34/86/555533486.db2.gz YMHALBRASRQOKZ-UHFFFAOYSA-N 0 0 469.520 3.675 10 0 JHAERN COc1cccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)c1 ZINC000009831379 555533526 /nfs/dbraw/zinc/53/35/26/555533526.db2.gz ZNZFRKKSXYFJBU-UHFFFAOYSA-N 0 0 453.502 3.672 10 0 JHAERN COc1cccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)c1 ZINC000009831554 555534020 /nfs/dbraw/zinc/53/40/20/555534020.db2.gz SXQCAIRXEQRZKN-UHFFFAOYSA-N 0 0 467.529 3.867 10 0 JHAERN COc1cccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)N3Cc4ccccc4C3=O)CC2)c1 ZINC000020531165 555798703 /nfs/dbraw/zinc/79/87/03/555798703.db2.gz OVYYNTHLYSVWRG-AREMUKBSSA-N 0 0 455.558 3.611 10 0 JHAERN COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(OC)cc3)=CC(=O)N2[C@H]1c1ccc(OC)cc1 ZINC000020568879 555822352 /nfs/dbraw/zinc/82/23/52/555822352.db2.gz JZBOOOUMMQZKRG-QFIPXVFZSA-N 0 0 493.541 3.660 10 0 JHAERN COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1coc3ccc(C)cc3c1=O)CCO2 ZINC000011980888 562958163 /nfs/dbraw/zinc/95/81/63/562958163.db2.gz PVTGXSAQMHHZPY-QHCPKHFHSA-N 0 0 462.546 3.633 10 0 JHAERN Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)cc12 ZINC000019134639 563014732 /nfs/dbraw/zinc/01/47/32/563014732.db2.gz GUDBUBFULHUURG-VWLOTQADSA-N 0 0 466.545 3.920 10 0 JHAERN Cc1cc(Oc2nc(N3CCOCC3)nc3c2CN(C(=O)c2cccc(F)c2)CC3)ccc1F ZINC000034758492 569657349 /nfs/dbraw/zinc/65/73/49/569657349.db2.gz BWCBQRXSQUZVMO-UHFFFAOYSA-N 0 0 466.488 3.891 10 0 JHAERN O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000065739771 569676511 /nfs/dbraw/zinc/67/65/11/569676511.db2.gz JOAHVPNLVYCSAN-ZUVQJFRASA-N 0 0 464.445 3.989 10 0 in-vitro JHAERN CCOC(=O)c1cc(S(=O)(=O)c2ccc(OCC)c(C(=O)OCC)c2)ccc1OCC ZINC000077313185 569705980 /nfs/dbraw/zinc/70/59/80/569705980.db2.gz DAMHCCYDUXTGTD-UHFFFAOYSA-N 0 0 450.509 3.670 10 0 in-vitro JHAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c2c(ccc1Br)OCO2 ZINC000048545501 569846376 /nfs/dbraw/zinc/84/63/76/569846376.db2.gz RGUGCRYGVARMIR-UHFFFAOYSA-N 0 0 452.301 3.539 10 0 JHAERN C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C ZINC000299817921 570177724 /nfs/dbraw/zinc/17/77/24/570177724.db2.gz ZLHWPIKKGZWBKR-RXJSFQLFSA-N 0 0 480.601 3.710 10 0 JHAERN COc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC(=O)NCCc1ccccc1 ZINC000001007154 194002005 /nfs/dbraw/zinc/00/20/05/194002005.db2.gz ITFXGJUDZRSCNS-JWGURIENSA-N 0 0 456.498 3.777 10 0 JHAERN CCCCc1cc(C(=O)Nc2c(N)n(-c3ccccc3)c(=O)n(C)c2=O)cc(CCCC)c1O ZINC000001543886 194127777 /nfs/dbraw/zinc/12/77/77/194127777.db2.gz AGOMWLWFWRZLGI-UHFFFAOYSA-N 0 0 464.566 3.762 10 0 JHAERN Cc1ccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1 ZINC000009831362 194981483 /nfs/dbraw/zinc/98/14/83/194981483.db2.gz YAVDWVIIWHVJDZ-UHFFFAOYSA-N 0 0 465.557 3.844 10 0 JHAERN CC(C)CN(CC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccccc1F ZINC000036072599 519709591 /nfs/dbraw/zinc/70/95/91/519709591.db2.gz GPMVBPOPCQDWCO-UHFFFAOYSA-N 0 0 493.558 3.869 10 0 JHAERN CCCCN1C(=O)c2cc(C(=O)NCc3ccccc3Cl)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877878 520564171 /nfs/dbraw/zinc/56/41/71/520564171.db2.gz YBTRIOCULDKMPA-RUZDIDTESA-N 0 0 486.016 3.540 10 0 JHAERN CCOc1ccc(CNC(=O)c2ccc(-c3ccc(N4CCOCC4)nn3)cc2)cc1OCC ZINC000064989254 520997037 /nfs/dbraw/zinc/99/70/37/520997037.db2.gz YAECXVRVPVJVSU-UHFFFAOYSA-N 0 0 462.550 3.708 10 0 JHAERN CCC(=O)Nc1ccc(S(=O)(=O)N2CCC(n3c4ncccc4nc3C(F)(F)F)CC2)cc1 ZINC000045896229 521215185 /nfs/dbraw/zinc/21/51/85/521215185.db2.gz WEZSWGSBJLELRX-UHFFFAOYSA-N 0 0 481.500 3.824 10 0 JHAERN CCCn1c2nnc(SCC(=O)N3CCC[C@@H]3c3cccs3)n2c2ccccc2c1=O ZINC000021847913 521641528 /nfs/dbraw/zinc/64/15/28/521641528.db2.gz URSXZPDYUDCYQJ-QGZVFWFLSA-N 0 0 453.593 3.972 10 0 JHAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)c3ccc(C)cc3C)nnc1n(C)c2=O ZINC000033256738 522219905 /nfs/dbraw/zinc/21/99/05/522219905.db2.gz WDSMKXBRIUSMPY-MRXNPFEDSA-N 0 0 477.590 3.701 10 0 JHAERN Cc1cccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)c1 ZINC000033254976 524604793 /nfs/dbraw/zinc/60/47/93/524604793.db2.gz XNTMFCYNMPUSKF-UHFFFAOYSA-N 0 0 465.579 3.899 10 0 JHAERN COc1ccc(OCC(=O)N2CCc3c(c(COCc4ccc(Cl)cc4)nn3C)C2)cc1 ZINC000033282678 524930773 /nfs/dbraw/zinc/93/07/73/524930773.db2.gz GAGYJXWYVUTDFN-UHFFFAOYSA-N 0 0 455.942 3.763 10 0 JHAERN CSCC[C@H](NC(C)=O)C(=O)NC[C@@H]1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1 ZINC000012451298 525592853 /nfs/dbraw/zinc/59/28/53/525592853.db2.gz GTJXHNCBHZGOGE-PXNSSMCTSA-N 0 0 469.632 3.949 10 0 JHAERN CCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1ccccc1C ZINC000096274622 535113248 /nfs/dbraw/zinc/11/32/48/535113248.db2.gz WHNGZZKTXBOACO-QFIPXVFZSA-N 0 0 483.996 3.648 10 0 JHAERN CCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000002459390 554223027 /nfs/dbraw/zinc/22/30/27/554223027.db2.gz MHTWFPVMGLKARV-CQSZACIVSA-N 0 0 451.386 3.957 10 0 JHAERN CC[C@H]1CCCCN1C(=O)Cn1c2sc3c(c2c(=O)n(-c2ccc(OC)cc2OC)c1=O)CCC3 ZINC000009615434 555452829 /nfs/dbraw/zinc/45/28/29/555452829.db2.gz WOPQTPYNVTVICV-INIZCTEOSA-N 0 0 497.617 3.511 10 0 JHAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCc4ccc(F)cc4)n3c3ccccc3c2=O)cc1 ZINC000009831280 555533136 /nfs/dbraw/zinc/53/31/36/555533136.db2.gz AMJMNVGMVGCPAM-UHFFFAOYSA-N 0 0 469.520 3.789 10 0 JHAERN COc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c(OC)c1 ZINC000020112340 555649879 /nfs/dbraw/zinc/64/98/79/555649879.db2.gz WAKXRDQVCXZHHZ-DHXPEUNASA-N 0 0 453.539 3.842 10 0 JHAERN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCO5 ZINC000022063140 555868311 /nfs/dbraw/zinc/86/83/11/555868311.db2.gz CCYPUJZUSAYHRS-BICFHPTJSA-N 0 0 464.643 3.919 10 0 in-vitro JHAERN COCC(=O)Nc1cc2nc(-c3ccncc3)n(C)c2c(C(=O)N2CCN(c3ccccc3)C[C@H]2C)c1 ZINC000011996087 555878158 /nfs/dbraw/zinc/87/81/58/555878158.db2.gz ADDXSTKAPGKRKD-LJQANCHMSA-N 0 0 498.587 3.571 10 0 JHAERN COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)NC3=NCCS3)C2=O)cc1OC ZINC000026779767 556261799 /nfs/dbraw/zinc/26/17/99/556261799.db2.gz NXUREKIKYQSGJW-GHRIWEEISA-N 0 0 479.649 3.684 10 0 JHAERN CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 ZINC000008598504 562945063 /nfs/dbraw/zinc/94/50/63/562945063.db2.gz UTCOVFKOVLDZNF-OAHLLOKOSA-N 0 0 461.609 3.541 10 0 JHAERN O=C(N[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1)c1ccc(Cl)s1 ZINC000028455542 563064030 /nfs/dbraw/zinc/06/40/30/563064030.db2.gz MVQLNLQIJAXVKK-NRFANRHFSA-N 0 0 469.950 3.875 10 0 JHAERN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(S(=O)(=O)N4CCNCC4)c3)nnc2c1 ZINC000037858299 563130901 /nfs/dbraw/zinc/13/09/01/563130901.db2.gz OIWCCBCIMSSCLH-UHFFFAOYSA-N 0 0 488.617 3.955 10 0 JHAERN COc1ccc(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)cc1Cl ZINC000064928600 569647614 /nfs/dbraw/zinc/64/76/14/569647614.db2.gz WBNRXAVSVGNJAG-HNNXBMFYSA-N 0 0 456.905 3.889 10 0 JHAERN COc1ccc(C(=O)N2CCC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)c(OC)c1 ZINC000046153339 569845129 /nfs/dbraw/zinc/84/51/29/569845129.db2.gz YFEUYQWHFLSHBJ-OAQYLSRUSA-N 0 0 465.575 3.791 10 0 JHAERN CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2nc4ccccc4[nH]2)cn3C2CC2)CC1 ZINC000051364294 569852130 /nfs/dbraw/zinc/85/21/30/569852130.db2.gz XJBHZUZFJYISDL-UHFFFAOYSA-N 0 0 489.551 3.851 10 0 JHAERN COc1cc(OC)c(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC ZINC000001587229 291512061 /nfs/dbraw/zinc/51/20/61/291512061.db2.gz DWKFMLSGCLXYER-UHFFFAOYSA-N 0 0 462.451 3.529 10 0 biogenic,in-vitro JHAERN O=C(N[C@@H](N1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl)Oc1ccc(Cl)cc1 ZINC000003097844 194225663 /nfs/dbraw/zinc/22/56/63/194225663.db2.gz GCDWTBWQDOCVPO-AWEZNQCLSA-N 0 0 484.144 3.969 10 0 JHAERN Cc1ccc(CNC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)cc1 ZINC000003294816 194269669 /nfs/dbraw/zinc/26/96/69/194269669.db2.gz HOSQBDLSCNRTGS-UHFFFAOYSA-N 0 0 455.543 3.750 10 0 JHAERN CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC[C@@H]4CCCO4)sc(=S)n3c2c1 ZINC000003959068 194367565 /nfs/dbraw/zinc/36/75/65/194367565.db2.gz SMIYUZPFDZKHFF-AWEZNQCLSA-N 0 0 474.608 3.813 10 0 JHAERN CCCCN(CCCC)C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000004758369 194395007 /nfs/dbraw/zinc/39/50/07/194395007.db2.gz CPGQQLZXNCRPBD-UHFFFAOYSA-N 0 0 487.460 3.951 10 0 JHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCc2ccc(Cl)cc2)C[C@H]1C ZINC000004759270 194395373 /nfs/dbraw/zinc/39/53/73/194395373.db2.gz XBXAFKQUVYDABI-GFCCVEGCSA-N 0 0 471.804 3.921 10 0 JHAERN COc1ccc(Br)cc1CNC(=O)CN1C(=O)[C@@H](c2ccccc2)Oc2cccnc21 ZINC000009114890 194534558 /nfs/dbraw/zinc/53/45/58/194534558.db2.gz HEDQMPXPLKYWBV-OAQYLSRUSA-N 0 0 482.334 3.636 10 0 JHAERN COc1ccc(NC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1 ZINC000020617798 195189623 /nfs/dbraw/zinc/18/96/23/195189623.db2.gz QCYMMFZCEOXVEZ-UHFFFAOYSA-N 0 0 468.560 3.971 10 0 JHAERN COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1OC ZINC000059322736 195397522 /nfs/dbraw/zinc/39/75/22/195397522.db2.gz GNDPQXNKQHCTSX-UHFFFAOYSA-N 0 0 477.586 3.884 10 0 JHAERN CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1ccc3[nH]ccc3c1)C2 ZINC000014732516 519533937 /nfs/dbraw/zinc/53/39/37/519533937.db2.gz PAVDBQNHNYVRQR-UHFFFAOYSA-N 0 0 456.550 3.544 10 0 JHAERN CC(C)CCn1c2nn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)n2c2ccccc2c1=O ZINC000045921834 519700898 /nfs/dbraw/zinc/70/08/98/519700898.db2.gz NPTIMDPGKGKXNN-UHFFFAOYSA-N 0 0 473.455 3.515 10 0 JHAERN CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 ZINC000014746068 519719344 /nfs/dbraw/zinc/71/93/44/519719344.db2.gz RBHUAOOOQGAEQM-UHFFFAOYSA-N 0 0 488.636 3.856 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000033367545 520486736 /nfs/dbraw/zinc/48/67/36/520486736.db2.gz HLIYIOKWJFSVLC-NLZIUFDSSA-N 0 0 476.598 3.930 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 ZINC000033697117 520487445 /nfs/dbraw/zinc/48/74/45/520487445.db2.gz UYSRNRKQHFMMRZ-WLGHQHAYSA-N 0 0 492.597 3.596 10 0 JHAERN CCOC(=O)[C@@H]1CCCCN1C(=O)c1ccc(-n2cc(NC(=O)Cc3cccc(F)c3)cn2)cc1 ZINC000014959584 521097223 /nfs/dbraw/zinc/09/72/23/521097223.db2.gz MPFYBXNGOUGFSR-QHCPKHFHSA-N 0 0 478.524 3.750 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3cc(C)on3)c21 ZINC000021719716 521155328 /nfs/dbraw/zinc/15/53/28/521155328.db2.gz JMIFASBXUJGGNJ-INIZCTEOSA-N 0 0 468.373 3.570 10 0 JHAERN CCOc1ccc2nc(N3CCC[C@@H](C(=O)NCc4ccc(N5CCCC5=O)cc4)C3)nc(C)c2c1 ZINC000012330739 521303512 /nfs/dbraw/zinc/30/35/12/521303512.db2.gz OJXYNGOXJYKRQS-OAQYLSRUSA-N 0 0 487.604 3.997 10 0 JHAERN CCN1C2=C(C(=O)N(CC(=O)NCCc3cccs3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793354 521543821 /nfs/dbraw/zinc/54/38/21/521543821.db2.gz IYMWZWJCPNNXFH-FQEVSTJZSA-N 0 0 493.416 3.596 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3ccc(OC)cc3)n2c2cc(Cl)ccc2c1=O ZINC000033255034 521641287 /nfs/dbraw/zinc/64/12/87/521641287.db2.gz QOYLREDKNKFTMM-UHFFFAOYSA-N 0 0 457.943 3.847 10 0 JHAERN CCCn1c2nnc(SCC(=O)c3ccc(OC)cc3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256567 521641850 /nfs/dbraw/zinc/64/18/50/521641850.db2.gz HRGFIOZXJVZXRA-UHFFFAOYSA-N 0 0 493.589 3.576 10 0 JHAERN COC(=O)C[C@H](NC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1)C(=O)OC ZINC000019837297 523337723 /nfs/dbraw/zinc/33/77/23/523337723.db2.gz FWEOWHZNXWWJOV-VWLOTQADSA-N 0 0 495.620 3.701 10 0 JHAERN COc1ccc(/C=C\C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1OC ZINC000033408988 523430743 /nfs/dbraw/zinc/43/07/43/523430743.db2.gz CNXULIRJSCTYIM-OJIASSBASA-N 0 0 459.593 3.515 10 0 JHAERN COCCN1C(=O)C[C@](CC(=O)N2CCC(Cc3ccccc3)CC2)(c2ccccc2Cl)C1=O ZINC000014880860 523800293 /nfs/dbraw/zinc/80/02/93/523800293.db2.gz ULDIVLQXSVHYAQ-HHHXNRCGSA-N 0 0 483.008 3.855 10 0 JHAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)c3ccc(C)cc3C)nnc1n(C)c2=O ZINC000033256739 524000070 /nfs/dbraw/zinc/00/00/70/524000070.db2.gz WDSMKXBRIUSMPY-INIZCTEOSA-N 0 0 477.590 3.701 10 0 JHAERN COc1ccc(CNC(=O)c2ccc3c(=O)[nH]c4c(-c5cccc(F)c5)nnn4c3c2)c(OC)c1 ZINC000033249252 524067132 /nfs/dbraw/zinc/06/71/32/524067132.db2.gz OTUDYBRBQCYCTP-UHFFFAOYSA-N 0 0 473.464 3.736 10 0 JHAERN C[C@@H](C(=O)NC1CCCCC1)N1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21 ZINC000037510785 524168114 /nfs/dbraw/zinc/16/81/14/524168114.db2.gz SBQCHRCIWNSJDV-HNNXBMFYSA-N 0 0 472.488 3.789 10 0 JHAERN COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)c3ccco3)C[C@H]1C(=O)N2 ZINC000004236029 524190694 /nfs/dbraw/zinc/19/06/94/524190694.db2.gz AMICNUAFIBJPDU-IBGZPJMESA-N 0 0 465.893 3.528 10 0 biogenic JHAERN Cc1cc(C)c(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)[nH]1 ZINC000014969563 524223103 /nfs/dbraw/zinc/22/31/03/524223103.db2.gz JAHSCKKIZCEOOR-AREMUKBSSA-N 0 0 491.617 3.630 10 0 JHAERN C[C@@H]1CCC[C@H](NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc32)[C@@H]1C ZINC000008662132 524404964 /nfs/dbraw/zinc/40/49/64/524404964.db2.gz CRISQOXIFWSOCC-WOYCLPQFSA-N 0 0 459.612 3.646 10 0 JHAERN COc1ccccc1OC[C@@H]1c2ccsc2CCN1C(=O)CN(C[C@H]1CCCO1)C(=O)C1CC1 ZINC000036118215 524681379 /nfs/dbraw/zinc/68/13/79/524681379.db2.gz HRLXSGZMOGAVEL-TZIWHRDSSA-N 0 0 484.618 3.679 10 0 JHAERN COc1ccccc1OC[C@H]1c2ccsc2CCN1C(=O)CN(C[C@H]1CCCO1)C(=O)C1CC1 ZINC000036118220 524685289 /nfs/dbraw/zinc/68/52/89/524685289.db2.gz HRLXSGZMOGAVEL-CTNGQTDRSA-N 0 0 484.618 3.679 10 0 JHAERN Cc1ccc(Cn2c(=O)c(N3CCC[C@@H](C(=O)NC4CCCCC4)C3)nc3cccnc32)cc1 ZINC000033259722 524764180 /nfs/dbraw/zinc/76/41/80/524764180.db2.gz SHCSLRBMLWZRGH-OAQYLSRUSA-N 0 0 459.594 3.814 10 0 JHAERN Cc1ccc(Cn2c3nn(CC(=O)c4ccc(C)cc4C)c(=O)n3c3ccccc3c2=O)cc1 ZINC000035480078 524771469 /nfs/dbraw/zinc/77/14/69/524771469.db2.gz DCZVTZAXWMNJSW-UHFFFAOYSA-N 0 0 452.514 3.667 10 0 JHAERN COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(Cc2c(F)cccc2F)C3)c1 ZINC000014732289 526111771 /nfs/dbraw/zinc/11/17/71/526111771.db2.gz QVWBXLTVMOYFAT-UHFFFAOYSA-N 0 0 452.505 3.669 10 0 JHAERN O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCCc1ccccc1C(F)(F)F ZINC000012219133 526575984 /nfs/dbraw/zinc/57/59/84/526575984.db2.gz FKTIMVZJKOIJEP-HSZRJFAPSA-N 0 0 462.468 3.765 10 0 JHAERN O=C1N(CN2CCN(c3ccccc3F)CC2)c2ccccc2C12OCC1(C[C@@H]3C=C[C@H]1C3)CO2 ZINC000016524595 527038088 /nfs/dbraw/zinc/03/80/88/527038088.db2.gz QQORUMSWQFYEPH-RDSBAVOMSA-N 0 0 475.564 3.734 10 0 JHAERN CC(C)OCCC[N@H+](C)C1CCN(c2ncc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000096399425 535325130 /nfs/dbraw/zinc/32/51/30/535325130.db2.gz SCSJVUJDVSJFSJ-UHFFFAOYSA-N 0 0 454.571 3.748 10 0 JHAERN COc1cc2c(cc1OCCn1ccnn1)ncnc2Nc1ccc(Br)cc1F ZINC000001490292 553977366 /nfs/dbraw/zinc/97/73/66/553977366.db2.gz YBTGTVGEKMZEQX-UHFFFAOYSA-N 0 0 459.279 3.954 10 0 in-man JHAERN O=C(CN1c2ccccc2S(=O)(=O)[C@@H](c2ccccc2)CC1=O)NCc1ccccc1Cl ZINC000008931907 554826313 /nfs/dbraw/zinc/82/63/13/554826313.db2.gz LVWUZNSTNHMDFW-JOCHJYFZSA-N 0 0 468.962 3.908 10 0 JHAERN COc1ccc(Cn2c3nnc(-c4cc(OC)c(OC)cc4OC)n3c3ccccc3c2=O)cc1 ZINC000009252111 555027056 /nfs/dbraw/zinc/02/70/56/555027056.db2.gz KXCROKWHNXLFKI-UHFFFAOYSA-N 0 0 472.501 3.794 10 0 JHAERN CCOc1ccccc1NC(=O)CN1c2ccccc2S(=O)(=O)N(c2ccccc2)C1=O ZINC000009663629 555371591 /nfs/dbraw/zinc/37/15/91/555371591.db2.gz OWKCMDJRQXFOOH-UHFFFAOYSA-N 0 0 451.504 3.859 10 0 JHAERN COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc4c(c3)CCO4)cnc2n1C[C@@H]1CCCO1 ZINC000014530821 555818078 /nfs/dbraw/zinc/81/80/78/555818078.db2.gz MBUKKWCMEWXKBA-IBGZPJMESA-N 0 0 464.522 3.507 10 0 JHAERN COc1ccc2nc(N3CCC[C@@H](C(=O)NCCc4ccc(OC)c(OC)c4)C3)sc2c1 ZINC000004757467 562933649 /nfs/dbraw/zinc/93/36/49/562933649.db2.gz YEFJXVWFBHEZQR-QGZVFWFLSA-N 0 0 455.580 3.897 10 0 JHAERN C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000013582974 562975949 /nfs/dbraw/zinc/97/59/49/562975949.db2.gz CNTMOLDWXSVYKD-LTLWPOLISA-N 0 0 473.658 3.597 10 0 JHAERN CSc1nc(C(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cs1 ZINC000020599273 563016318 /nfs/dbraw/zinc/01/63/18/563016318.db2.gz AVUFMDLHFYQGAA-UHFFFAOYSA-N 0 0 495.674 3.613 10 0 JHAERN COc1ccc(-c2nc3ccccc3c(N3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1 ZINC000036380167 563127523 /nfs/dbraw/zinc/12/75/23/563127523.db2.gz XIUKDXBCCXMFGV-UHFFFAOYSA-N 0 0 460.559 3.816 10 0 JHAERN COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)CC1CCCC1 ZINC000064058434 569616084 /nfs/dbraw/zinc/61/60/84/569616084.db2.gz YQZGMVKERYCVRE-UHFFFAOYSA-N 0 0 457.556 3.925 10 0 JHAERN Cc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)c2cccc(C)c2)CC3)c1 ZINC000034759157 569657472 /nfs/dbraw/zinc/65/74/72/569657472.db2.gz SQSVRJICAQWPQE-UHFFFAOYSA-N 0 0 457.578 3.836 10 0 JHAERN CN1C2=C(C(=O)N(CC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)C2)[C@@H](c2ccc(F)cc2)NC1=O ZINC000034792054 569660448 /nfs/dbraw/zinc/66/04/48/569660448.db2.gz MSQBRONECKGGSD-WNCULLNHSA-N 0 0 498.558 3.718 10 0 JHAERN O=C(c1nnc(N2CCN(c3ccccc3Cl)CC2)c2ccccc21)N1CCSCC1 ZINC000034838457 569666628 /nfs/dbraw/zinc/66/66/28/569666628.db2.gz ZRSMDTYGKWKZAT-UHFFFAOYSA-N 0 0 453.999 3.799 10 0 JHAERN Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c3ccccc3C)CC2)cc1 ZINC000034900353 569670089 /nfs/dbraw/zinc/67/00/89/569670089.db2.gz FMMOIRUPXCLILK-JWQCQUIFSA-N 0 0 497.661 3.562 10 0 JHAERN CCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000069593397 569693376 /nfs/dbraw/zinc/69/33/76/569693376.db2.gz NIEBAUGJPHSRJM-VKVVYBDYSA-N 0 0 483.561 3.649 10 0 JHAERN CCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000245189526 570054698 /nfs/dbraw/zinc/05/46/98/570054698.db2.gz NIEBAUGJPHSRJM-OCCUWHJOSA-N 0 0 483.561 3.649 10 0 JHAERN CN1OC[C@H](S(=O)(=O)NCCc2ccccc2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000245327505 570065286 /nfs/dbraw/zinc/06/52/86/570065286.db2.gz JSALALJHNGLYLK-LOSJGSFVSA-N 0 0 452.576 3.714 10 0 JHAERN CCOC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000248341742 570078113 /nfs/dbraw/zinc/07/81/13/570078113.db2.gz ZRDRXBHVGVGLEY-GNKBHMEESA-N 0 0 452.551 3.997 10 0 JHAERN COC(=O)c1ccc2c(c1)nc(SCc1cccc(F)c1)n(Nc1ccc(Cl)nn1)c2=O ZINC000002971868 194189051 /nfs/dbraw/zinc/18/90/51/194189051.db2.gz SOJBKVQHBDYESJ-UHFFFAOYSA-N 0 0 471.901 3.933 10 0 JHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCc2ccc(Cl)cc2)C[C@@H]1C ZINC000004759271 194395444 /nfs/dbraw/zinc/39/54/44/194395444.db2.gz XBXAFKQUVYDABI-LBPRGKRZSA-N 0 0 471.804 3.921 10 0 JHAERN CCOc1ccccc1-n1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000021352436 195296840 /nfs/dbraw/zinc/29/68/40/195296840.db2.gz LIANAJXFNCNQCU-IRXDYDNUSA-N 0 0 453.564 3.560 10 0 JHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CN1Cc1ccc2c(c1)OCO2 ZINC000064045131 195433295 /nfs/dbraw/zinc/43/32/95/195433295.db2.gz RTLVVKMZBGOMFD-PBHICJAKSA-N 0 0 484.858 3.633 10 0 JHAERN COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)Cc1ccccc1C ZINC000064157742 195434472 /nfs/dbraw/zinc/43/44/72/195434472.db2.gz FPHREVWLDNZLPY-UHFFFAOYSA-N 0 0 479.562 3.896 10 0 JHAERN CC(C)CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000021712629 519659503 /nfs/dbraw/zinc/65/95/03/519659503.db2.gz UKORHWBUGWBIEI-NRFANRHFSA-N 0 0 478.014 3.908 10 0 JHAERN CC(=O)Oc1ccc2c(c1OC(C)=O)O[C@@]1(C[C@@H]2c2ccccc2)CC(C)(C)NC(=S)N1 ZINC000020310581 519759793 /nfs/dbraw/zinc/75/97/93/519759793.db2.gz LSMPSJDJLZEMRF-KOSHJBKYSA-N 0 0 454.548 3.794 10 0 JHAERN CC(C)OCCCn1c2nnc(SCC(=O)Nc3cc(F)ccc3F)n2c2ccccc2c1=O ZINC000033254985 519765122 /nfs/dbraw/zinc/76/51/22/519765122.db2.gz OUEQJQFCBCQIRX-UHFFFAOYSA-N 0 0 487.532 3.868 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000033922015 520481621 /nfs/dbraw/zinc/48/16/21/520481621.db2.gz CPXZABARYSMZRB-ITICKHJUSA-N 0 0 483.387 3.561 10 0 JHAERN CCCCN1c2ccccc2/C(=c2\sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)C1=O ZINC000033671826 520599836 /nfs/dbraw/zinc/59/98/36/520599836.db2.gz QRZLAKHWHIUDMW-QZQOTICOSA-N 0 0 460.559 3.671 10 0 JHAERN CCOC(=O)[C@H]1CCCCN1Cn1nc2n(c1=S)c1ccccc1c(=O)n2CCC(C)C ZINC000012522767 521286244 /nfs/dbraw/zinc/28/62/44/521286244.db2.gz UQIQDVXXHFMKNQ-LJQANCHMSA-N 0 0 457.600 3.601 10 0 JHAERN CCCn1c2nn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000045921878 521640447 /nfs/dbraw/zinc/64/04/47/521640447.db2.gz BKIVUROVEFCOKT-UHFFFAOYSA-N 0 0 479.846 3.532 10 0 JHAERN CCN1CCN(C(=O)c2ccc(CSc3nnc(-c4cccc(OC)c4)n3CCOC)cc2)CC1 ZINC000085409224 521670148 /nfs/dbraw/zinc/67/01/48/521670148.db2.gz NVYHPGFWENVSRN-UHFFFAOYSA-N 0 0 495.649 3.670 10 0 JHAERN COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCOCC3)cnc2n1CCc1ccccc1 ZINC000014752971 521767973 /nfs/dbraw/zinc/76/79/73/521767973.db2.gz CLDRGZNSMPCORL-JOCHJYFZSA-N 0 0 492.576 3.774 10 0 JHAERN COc1cc(OC)cc(N2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccccc2OC)c1 ZINC000065075148 522862110 /nfs/dbraw/zinc/86/21/10/522862110.db2.gz JGXXCISWTQTQRT-HHHXNRCGSA-N 0 0 460.530 3.990 10 0 JHAERN COCCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@@H](O)COC(C)C ZINC000036205647 523270185 /nfs/dbraw/zinc/27/01/85/523270185.db2.gz KMCVAYKABAQMKD-LJQANCHMSA-N 0 0 459.612 3.584 10 0 JHAERN COc1ccc(/C=C\C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1OC ZINC000033408987 523429260 /nfs/dbraw/zinc/42/92/60/523429260.db2.gz CNXULIRJSCTYIM-PWWFUAJNSA-N 0 0 459.593 3.515 10 0 JHAERN CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc(C)c(C)c1)C2 ZINC000014745254 523613931 /nfs/dbraw/zinc/61/39/31/523613931.db2.gz AFWADFLIGAUZTI-UHFFFAOYSA-N 0 0 471.605 3.681 10 0 JHAERN COc1ccc(NC(=O)C2CCN(c3cc(C(=O)N4CCCCC4)ccn3)CC2)c(OC)c1 ZINC000033073645 524472961 /nfs/dbraw/zinc/47/29/61/524472961.db2.gz IVYSITDVAIPICL-UHFFFAOYSA-N 0 0 452.555 3.580 10 0 JHAERN COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000020377598 524589404 /nfs/dbraw/zinc/58/94/04/524589404.db2.gz GBBLLWWXOAYTFU-JOCHJYFZSA-N 0 0 461.543 3.772 10 0 JHAERN C[C@H](NC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)NC(C)(C)C)CC2)C1=O)c1ccccc1 ZINC000016613166 524959669 /nfs/dbraw/zinc/95/96/69/524959669.db2.gz LQAZSDCKEKCSDX-NRFANRHFSA-N 0 0 491.636 3.513 10 0 JHAERN Cc1ccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3Cc2ccc(F)cc2)c(Cl)c1 ZINC000045921854 525107679 /nfs/dbraw/zinc/10/76/79/525107679.db2.gz PCAAJZINDHYEIE-UHFFFAOYSA-N 0 0 491.910 3.599 10 0 JHAERN COc1ccc([C@@]2(CC(=O)N(C)Cc3ccc4nccnc4c3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000014964681 525284776 /nfs/dbraw/zinc/28/47/76/525284776.db2.gz SXWZMUSCXGGHGE-MUUNZHRXSA-N 0 0 488.588 3.730 10 0 JHAERN Cc1ccc(C(=O)[C@H](C)n2nc3n(c2=O)c2cc(C(=O)NC(C)C)ccc2c(=O)n3C(C)C)cc1C ZINC000035481609 526241158 /nfs/dbraw/zinc/24/11/58/526241158.db2.gz SPOWCGCLVFFIJH-SFHVURJKSA-N 0 0 489.576 3.591 10 0 JHAERN O=C(CN(C(=O)C1CCC1)C1CC1)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1 ZINC000036074452 526692087 /nfs/dbraw/zinc/69/20/87/526692087.db2.gz VYOVRIPLBSTJIC-UHFFFAOYSA-N 0 0 468.001 3.627 10 0 JHAERN O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O)N1CCOCC1 ZINC000033367994 526715616 /nfs/dbraw/zinc/71/56/16/526715616.db2.gz FHWCZWMUUXTEQH-XKZIYDEJSA-N 0 0 479.533 3.724 10 0 JHAERN O=C(Nc1cccc(N2CCNC2=O)c1)[C@@H]1CC12CCN(C(=O)c1cc(-c3ccccc3)no1)CC2 ZINC000014952555 527359386 /nfs/dbraw/zinc/35/93/86/527359386.db2.gz IXVDNMNNTQECOK-NRFANRHFSA-N 0 0 485.544 3.752 10 0 JHAERN O=C(/C=C\c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 ZINC000033313208 527656487 /nfs/dbraw/zinc/65/64/87/527656487.db2.gz XSHQBJUJFBCQCM-QPEQYQDCSA-N 0 0 450.516 3.588 10 0 JHAERN O=C1NC(=S)NC1=Cc1ccc(-c2c(Br)cc([N+](=O)[O-])cc2Br)o1 ZINC000002059246 554015961 /nfs/dbraw/zinc/01/59/61/554015961.db2.gz QZAFPMAGGBPCLS-YHYXMXQVSA-N 0 0 473.102 3.725 10 0 JHAERN CC[C@@H](C)NC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009836218 555541698 /nfs/dbraw/zinc/54/16/98/555541698.db2.gz FPCWAGOJNQOAPI-BQKRCXSJSA-N 0 0 456.539 3.546 10 0 JHAERN CCCOP(=O)(OCCC)[C@@](NS(=O)(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F ZINC000020595431 555839000 /nfs/dbraw/zinc/83/90/00/555839000.db2.gz RSLJYAMWNDJPJI-INIZCTEOSA-N 0 0 475.422 3.833 10 0 JHAERN CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)CCc1c(C)noc1C)CC2 ZINC000014995708 555842682 /nfs/dbraw/zinc/84/26/82/555842682.db2.gz OETQKUIGNPSURZ-FTJBHMTQSA-N 0 0 488.588 3.679 10 0 JHAERN CCN(CC)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1 ZINC000015067005 555867068 /nfs/dbraw/zinc/86/70/68/555867068.db2.gz ZCCHNVWWSDREHY-HXUWFJFHSA-N 0 0 463.578 3.619 10 0 JHAERN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)COc1ccccc1)CC2 ZINC000001582869 562921510 /nfs/dbraw/zinc/92/15/10/562921510.db2.gz GQILPBLGDOWLSP-NRFANRHFSA-N 0 0 491.540 3.931 10 0 JHAERN COc1cc(OC)c(-c2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1OC ZINC000008688069 562953698 /nfs/dbraw/zinc/95/36/98/562953698.db2.gz DXLTYOJYXYVCDC-UHFFFAOYSA-N 0 0 456.502 3.980 10 0 JHAERN O=C([C@@H]1C[C@@H](Sc2ncccn2)CN1Cc1ccccc1F)N1CCN(c2ccccc2F)CC1 ZINC000064031812 569616136 /nfs/dbraw/zinc/61/61/36/569616136.db2.gz LJMDVBIEKVQIOH-YKSBVNFPSA-N 0 0 495.599 3.839 10 0 JHAERN CCN1C2=C(C(=O)N(CC(=O)NCCc3cccs3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793357 569660683 /nfs/dbraw/zinc/66/06/83/569660683.db2.gz IYMWZWJCPNNXFH-HXUWFJFHSA-N 0 0 493.416 3.596 10 0 JHAERN CCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@@H]1C ZINC000034829632 569663182 /nfs/dbraw/zinc/66/31/82/569663182.db2.gz UKAGGTRJSWWSGI-BVZFJXPGSA-N 0 0 455.624 3.564 10 0 JHAERN Cc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCc3ccccn3)no2)cc1 ZINC000035989201 569743773 /nfs/dbraw/zinc/74/37/73/569743773.db2.gz QDODFXKYKBZVSI-QHCPKHFHSA-N 0 0 454.530 3.745 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC)Cc3ccccc3)c21 ZINC000002459230 194161453 /nfs/dbraw/zinc/16/14/53/194161453.db2.gz SUIUPZLLQUEFJB-UHFFFAOYSA-N 0 0 451.386 3.959 10 0 JHAERN O=C(N[C@H](N1C(=O)c2ccccc2S1(=O)=O)C(Cl)(Cl)Cl)Oc1ccc(Cl)cc1 ZINC000003097845 194225699 /nfs/dbraw/zinc/22/56/99/194225699.db2.gz GCDWTBWQDOCVPO-CQSZACIVSA-N 0 0 484.144 3.969 10 0 JHAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)NCCCc1ccccc1 ZINC000003294806 194269756 /nfs/dbraw/zinc/26/97/56/194269756.db2.gz MPKHXLPLNMFQJB-UHFFFAOYSA-N 0 0 469.570 3.875 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)c3cccc(C)c3)c21 ZINC000008591814 194460832 /nfs/dbraw/zinc/46/08/32/194460832.db2.gz FWHLVHFWWWVAPQ-UHFFFAOYSA-N 0 0 493.423 3.883 10 0 JHAERN Cc1cccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)c1 ZINC000009831274 194981329 /nfs/dbraw/zinc/98/13/29/194981329.db2.gz GVXKGZBZSQSSOU-UHFFFAOYSA-N 0 0 465.557 3.692 10 0 JHAERN CCCN(CC1CC1)C(=O)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009947121 195030756 /nfs/dbraw/zinc/03/07/56/195030756.db2.gz GGMLGNPAQCXYSN-UHFFFAOYSA-N 0 0 461.591 3.833 10 0 JHAERN COc1ccccc1OCc1nc2cccnc2n1C1CCN(C(=O)Cn2nc(C)cc2C)CC1 ZINC000012726592 195097614 /nfs/dbraw/zinc/09/76/14/195097614.db2.gz GWOAYLSXMZEGLV-UHFFFAOYSA-N 0 0 474.565 3.696 10 0 JHAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)NCC(C)C)ccc2c(=O)n3CCC(C)C)cc1 ZINC000035481582 519318156 /nfs/dbraw/zinc/31/81/56/519318156.db2.gz OKMXEGGGWJYLDD-UHFFFAOYSA-N 0 0 487.604 3.934 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000033367543 520486785 /nfs/dbraw/zinc/48/67/85/520486785.db2.gz HLIYIOKWJFSVLC-WLGHQHAYSA-N 0 0 476.598 3.930 10 0 JHAERN CCN(CC)C(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036211761 520537590 /nfs/dbraw/zinc/53/75/90/520537590.db2.gz SMQWDYLDLBKGLO-HSZRJFAPSA-N 0 0 453.558 3.653 10 0 JHAERN CCC[C@@]1(C2CCN(C(=O)C=Cc3ccc(F)c(F)c3)CC2)NC(=O)N(CCc2ccccn2)C1=O ZINC000019741082 520956395 /nfs/dbraw/zinc/95/63/95/520956395.db2.gz XBLDWMHMJUMPOP-XQOHEHAGSA-N 0 0 496.558 3.945 10 0 JHAERN CCCC[C@@H](CC)CNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000004757971 521030822 /nfs/dbraw/zinc/03/08/22/521030822.db2.gz GVVPHCSAVWZEQC-MRXNPFEDSA-N 0 0 487.460 3.855 10 0 JHAERN CCOC(=O)[C@@H]1CCCCN1Cn1nc2n(c1=S)c1ccccc1c(=O)n2CCC(C)C ZINC000012522766 521101600 /nfs/dbraw/zinc/10/16/00/521101600.db2.gz UQIQDVXXHFMKNQ-IBGZPJMESA-N 0 0 457.600 3.601 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@H]3CCCC[C@H]3C)c21 ZINC000002601843 521155432 /nfs/dbraw/zinc/15/54/32/521155432.db2.gz ASXLGELHGRYTTP-PBHICJAKSA-N 0 0 485.444 3.607 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)c21 ZINC000002601833 521156529 /nfs/dbraw/zinc/15/65/29/521156529.db2.gz HXGVIUIRCMLZLY-UHFFFAOYSA-N 0 0 483.359 3.690 10 0 JHAERN CCN(Cc1ccccc1)C(=O)c1sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c2c1C ZINC000014988683 521371133 /nfs/dbraw/zinc/37/11/33/521371133.db2.gz YIPIJODZQUCTIW-QGZVFWFLSA-N 0 0 458.609 3.509 10 0 JHAERN CCCn1c2nnc(SCC(=O)NCc3ccc(C)cc3)n2c2ccc(Cl)cc2c1=O ZINC000033255048 521641181 /nfs/dbraw/zinc/64/11/81/521641181.db2.gz NNNGPBRTACINNJ-UHFFFAOYSA-N 0 0 455.971 3.825 10 0 JHAERN CCCn1c2nnc(SCC(=O)NCc3ccc(Cl)cc3)n2c2ccc(F)cc2c1=O ZINC000033255092 521641551 /nfs/dbraw/zinc/64/15/51/521641551.db2.gz YUNPJPKBGIRNIV-UHFFFAOYSA-N 0 0 459.934 3.655 10 0 JHAERN COCC(=O)Nc1cc2nc(C3CCC3)n(C)c2c(C(=O)NCCN2CCCc3ccccc32)c1 ZINC000012217694 522782028 /nfs/dbraw/zinc/78/20/28/522782028.db2.gz KHXKNNPGEHOICI-UHFFFAOYSA-N 0 0 475.593 3.608 10 0 JHAERN COc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCc4cccc(OC)c4)cc23)cc1 ZINC000021867780 523271358 /nfs/dbraw/zinc/27/13/58/523271358.db2.gz KKGHIOIRQKPCAQ-UHFFFAOYSA-N 0 0 455.474 3.597 10 0 JHAERN COCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CCC1 ZINC000033277515 523313152 /nfs/dbraw/zinc/31/31/52/523313152.db2.gz FUAXELDVJSWNBJ-UHFFFAOYSA-N 0 0 481.412 3.824 10 0 JHAERN CN1C2=C(C(=O)N(CC(=O)N[C@H](Cc3ccccc3)c3ccccc3)C2)[C@@H](c2ccc(F)cc2)NC1=O ZINC000034792056 523739762 /nfs/dbraw/zinc/73/97/62/523739762.db2.gz MSQBRONECKGGSD-YIXXDRMTSA-N 0 0 498.558 3.718 10 0 JHAERN CCc1cc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)CSc3ccccc3)C2)no1 ZINC000012213740 523759074 /nfs/dbraw/zinc/75/90/74/523759074.db2.gz WUGNGDHBUJMIGN-UHFFFAOYSA-N 0 0 450.564 3.547 10 0 JHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1cccc(OC)c1OC ZINC000014992279 523764464 /nfs/dbraw/zinc/76/44/64/523764464.db2.gz DTZVBCDXAURJQH-QPPBQGQZSA-N 0 0 474.557 3.917 10 0 JHAERN COc1ccccc1N1CC[NH+](CC[C@H]2CN(C(=O)C3CCCCC3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481513 524555263 /nfs/dbraw/zinc/55/52/63/524555263.db2.gz WHYAUAOLSLMNCW-GOTSBHOMSA-N 0 0 471.642 3.727 10 0 biogenic JHAERN COc1ccc(S(=O)(=O)Nc2ccc(Sc3ccc(C(=O)NC4CC4)cn3)cc2)cc1OC ZINC000033138624 525085036 /nfs/dbraw/zinc/08/50/36/525085036.db2.gz SGSVCKLUEYRNSW-UHFFFAOYSA-N 0 0 485.587 3.943 10 0 JHAERN Cc1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CCCOC(C)C ZINC000033254975 525242660 /nfs/dbraw/zinc/24/26/60/525242660.db2.gz QQPLYIRFXKOQDH-UHFFFAOYSA-N 0 0 465.579 3.899 10 0 JHAERN COc1cccc(CN2C[C@H](OCC3CC3)CN(Cc3cccn3-c3ccccn3)CC2=O)c1 ZINC000014743267 525957710 /nfs/dbraw/zinc/95/77/10/525957710.db2.gz MCTNOEHDPJQRRL-RUZDIDTESA-N 0 0 460.578 3.521 10 0 JHAERN Cc1csc(CNC(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)n1 ZINC000014998121 526356605 /nfs/dbraw/zinc/35/66/05/526356605.db2.gz MMCBBCYGUTUFQF-UHFFFAOYSA-N 0 0 460.519 3.630 10 0 JHAERN O=C(NCCOc1ccccc1)c1nnc(N2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000034837559 526364920 /nfs/dbraw/zinc/36/49/20/526364920.db2.gz CZDQYMIKSSAGJE-UHFFFAOYSA-N 0 0 471.536 3.904 10 0 JHAERN O=C(CCN(Cc1ccco1)c1nc(-c2ccccc2)nc2ccccc21)NCCN1CCOCC1 ZINC000037383439 526476122 /nfs/dbraw/zinc/47/61/22/526476122.db2.gz YIZKXXAKHIRGAO-UHFFFAOYSA-N 0 0 485.588 3.735 10 0 JHAERN Cc1nc(CO[C@H]2CN(Cc3ccc(-c4ccccc4Cl)o3)CC(=O)N(C(C)C)C2)no1 ZINC000014747667 526904674 /nfs/dbraw/zinc/90/46/74/526904674.db2.gz RFPLDZPXMBTXMM-SFHVURJKSA-N 0 0 458.946 3.929 10 0 JHAERN O=C1c2cccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C(=O)N1Cc1ccsc1 ZINC000012217648 527126436 /nfs/dbraw/zinc/12/64/36/527126436.db2.gz CZKOFXPQLJJIEN-UHFFFAOYSA-N 0 0 461.543 3.595 10 0 JHAERN O=C(Nc1cccc(N2CCNC2=O)c1)[C@H]1CC12CCN(C(=O)c1cc(-c3ccccc3)no1)CC2 ZINC000014952562 527359709 /nfs/dbraw/zinc/35/97/09/527359709.db2.gz IXVDNMNNTQECOK-OAQYLSRUSA-N 0 0 485.544 3.752 10 0 JHAERN O=c1[nH]c(CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)nc2ccccc21 ZINC000006017337 527439466 /nfs/dbraw/zinc/43/94/66/527439466.db2.gz PZYHQDDHKDWIJG-UHFFFAOYSA-N 0 0 452.499 3.562 10 0 JHAERN CC(C)CCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000013356985 555383676 /nfs/dbraw/zinc/38/36/76/555383676.db2.gz GQHHHWSAXWPSOL-UHFFFAOYSA-N 0 0 457.596 3.502 10 0 JHAERN CC(C)CCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl ZINC000009831522 555534053 /nfs/dbraw/zinc/53/40/53/555534053.db2.gz DPKIMZDTSHREOF-UHFFFAOYSA-N 0 0 451.958 3.841 10 0 JHAERN O=C(c1cc(-c2ccccc2)n[nH]1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 ZINC000014530751 555817607 /nfs/dbraw/zinc/81/76/07/555817607.db2.gz PPZJQIFOCHAZOW-HSZRJFAPSA-N 0 0 473.577 3.674 10 0 JHAERN CC(C)Cn1cc(C(=O)NC[C@@H]2OCCc3ccccc32)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000011815343 555830230 /nfs/dbraw/zinc/83/02/30/555830230.db2.gz SSTGGBBJMPQBBO-DEOSSOPVSA-N 0 0 465.594 3.564 10 0 JHAERN CCN(CC)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1 ZINC000015067007 555867138 /nfs/dbraw/zinc/86/71/38/555867138.db2.gz ZCCHNVWWSDREHY-FQEVSTJZSA-N 0 0 463.578 3.619 10 0 JHAERN CCc1ccc(C=C2SC(=S)N(CCCC(=O)Nn3c(C)cc(C)c(C#N)c3=O)C2=O)cc1 ZINC000028393784 556332352 /nfs/dbraw/zinc/33/23/52/556332352.db2.gz XEPTVFPUZBJTTH-DEDYPNTBSA-N 0 0 480.615 3.651 10 0 JHAERN CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)CC2)cc1 ZINC000053314296 563205887 /nfs/dbraw/zinc/20/58/87/563205887.db2.gz AUOFMPDTQJOGSS-INIZCTEOSA-N 0 0 498.523 3.585 10 0 JHAERN COC(=O)[C@@H]1C[C@@H](Oc2nccc3ccc(Br)cc32)CN1C(=O)OC(C)(C)C ZINC000088326914 569717970 /nfs/dbraw/zinc/71/79/70/569717970.db2.gz LPPLNTAPROEIJE-ZBFHGGJFSA-N 0 0 451.317 3.927 10 0 JHAERN CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N[C@H]2[C@H]2OCC(C)(C)C2=O)c1 ZINC000095496213 569725336 /nfs/dbraw/zinc/72/53/36/569725336.db2.gz AIDKCJSPJCMONQ-GSLIJJQTSA-N 0 0 498.587 3.897 10 0 JHAERN O=C(NCC1CC1)[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036042115 569753847 /nfs/dbraw/zinc/75/38/47/569753847.db2.gz MACYGEMQWNIRBQ-MOPGFXCFSA-N 0 0 460.452 3.816 10 0 JHAERN O=C(NCC1CC1)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036042117 569753863 /nfs/dbraw/zinc/75/38/63/569753863.db2.gz MACYGEMQWNIRBQ-RTBURBONSA-N 0 0 460.452 3.816 10 0 JHAERN COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c4ccccc4n3)c(=O)n2[C@@H]1c1ccccc1 ZINC000003288698 194265936 /nfs/dbraw/zinc/26/59/36/194265936.db2.gz WKNSFEDQRVZCNM-VLOXRPPESA-N 0 0 475.957 3.610 10 0 JHAERN COc1ccc(OC)c(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)c1 ZINC000003312801 194277341 /nfs/dbraw/zinc/27/73/41/194277341.db2.gz JHTKHRIFQQFGCF-UHFFFAOYSA-N 0 0 487.541 3.781 10 0 JHAERN Cc1ccc(Cn2c3nnc(SCc4cc(=O)n5ccsc5n4)n3c3ccccc3c2=O)cc1 ZINC000003543136 194336366 /nfs/dbraw/zinc/33/63/66/194336366.db2.gz LBAYZBFUADPLNG-UHFFFAOYSA-N 0 0 486.582 3.763 10 0 JHAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccc3Cl)c21 ZINC000004758635 194395063 /nfs/dbraw/zinc/39/50/63/194395063.db2.gz LQJBNRVIWHYTGK-UHFFFAOYSA-N 0 0 469.788 3.880 10 0 JHAERN CCOc1ccccc1-n1c(=O)c2ccccc2nc1S[C@H](C)C(=O)NC[C@H]1CCCO1 ZINC000021352456 195296843 /nfs/dbraw/zinc/29/68/43/195296843.db2.gz LIANAJXFNCNQCU-IAGOWNOFSA-N 0 0 453.564 3.560 10 0 JHAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)N[C@@H](C)CC)ccc2c(=O)n3CC(C)C)cc1 ZINC000035481555 519319681 /nfs/dbraw/zinc/31/96/81/519319681.db2.gz HFZXSGBKDPOPNJ-SFHVURJKSA-N 0 0 473.577 3.687 10 0 JHAERN CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(C)c(C)c4)ccc3n2)CC1 ZINC000033256365 519860044 /nfs/dbraw/zinc/86/00/44/519860044.db2.gz ABGDPVKBMGTPFW-UHFFFAOYSA-N 0 0 482.606 3.883 10 0 JHAERN CC1(C)Cc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2C(=O)C1 ZINC000008928165 520586228 /nfs/dbraw/zinc/58/62/28/520586228.db2.gz FPGIDXRPQSSFCV-OAHLLOKOSA-N 0 0 468.000 3.743 10 0 JHAERN CCOc1cc(CNc2cnc3c(c2)c(NC(=O)[C@@H]2CCOC2)c(C(=O)OC)n3CC)ccc1OC ZINC000014536660 520731634 /nfs/dbraw/zinc/73/16/34/520731634.db2.gz WPHIGCKXMSFKIM-QGZVFWFLSA-N 0 0 496.564 3.837 10 0 JHAERN CCCn1c2nnc(SCC(=O)c3ccc(C)cc3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256566 521642365 /nfs/dbraw/zinc/64/23/65/521642365.db2.gz ZZNAZQAUGGIRHV-UHFFFAOYSA-N 0 0 477.590 3.876 10 0 JHAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)c3cc(C)ccc3C)nnc1n(C)c2=O ZINC000033256740 522221351 /nfs/dbraw/zinc/22/13/51/522221351.db2.gz RCXDQHCHIXHINU-MRXNPFEDSA-N 0 0 477.590 3.701 10 0 JHAERN CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(F)c(F)c1)C2)c1ccccc1 ZINC000012245371 523326873 /nfs/dbraw/zinc/32/68/73/523326873.db2.gz CYFRQZSNEFXKEU-XMMPIXPASA-N 0 0 465.500 3.871 10 0 JHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3n2)CN1Cc1ccc(C(F)(F)F)cc1 ZINC000014887289 523763896 /nfs/dbraw/zinc/76/38/96/523763896.db2.gz JMVYVSFFKCJKJL-NQIIRXRSSA-N 0 0 457.452 3.800 10 0 JHAERN COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O ZINC000033457478 523880036 /nfs/dbraw/zinc/88/00/36/523880036.db2.gz UMWQDVRHSISEAV-DKNZLLBESA-N 0 0 484.530 3.619 10 0 JHAERN Cc1cc(C)c(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)[nH]1 ZINC000014969559 524222139 /nfs/dbraw/zinc/22/21/39/524222139.db2.gz JAHSCKKIZCEOOR-SANMLTNESA-N 0 0 491.617 3.630 10 0 JHAERN COc1ccccc1C(=O)N1CCC([C@@H](NC(=O)c2ccccc2C)C(=O)N2CCCCC2)CC1 ZINC000036208574 524339594 /nfs/dbraw/zinc/33/95/94/524339594.db2.gz GUELYDLBQQRSCI-RUZDIDTESA-N 0 0 477.605 3.667 10 0 JHAERN COc1ccccc1OC[C@H]1c2ccsc2CCN1C(=O)CN(C[C@@H]1CCCO1)C(=O)C1CC1 ZINC000036118210 524686093 /nfs/dbraw/zinc/68/60/93/524686093.db2.gz HRLXSGZMOGAVEL-FPOVZHCZSA-N 0 0 484.618 3.679 10 0 JHAERN C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 ZINC000009647662 555361556 /nfs/dbraw/zinc/36/15/56/555361556.db2.gz MTAWXPCGCQTSOJ-LBPRGKRZSA-N 0 0 453.593 3.913 10 0 JHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)c21 ZINC000013786439 555619017 /nfs/dbraw/zinc/61/90/17/555619017.db2.gz CGVHQCWVAIRWII-MRXNPFEDSA-N 0 0 492.439 3.566 10 0 JHAERN C[C@@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1 ZINC000020154386 555674203 /nfs/dbraw/zinc/67/42/03/555674203.db2.gz MHBFPZZVOZDJEJ-GDBMZVCRSA-N 0 0 471.442 3.801 10 0 JHAERN C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N(Cc4ccco4)[C@@H]4CCS(=O)(=O)C4)c32)C1 ZINC000011020943 555753322 /nfs/dbraw/zinc/75/33/22/555753322.db2.gz MFANYJDMPOARNA-HUUCEWRRSA-N 0 0 491.660 3.717 10 0 JHAERN Cc1cc(C)nc(SCC(=O)Oc2ccccc2OC(=O)CSc2nc(C)cc(C)n2)n1 ZINC000020353442 555781221 /nfs/dbraw/zinc/78/12/21/555781221.db2.gz FGAIAXDSZSSTNO-UHFFFAOYSA-N 0 0 470.576 3.896 10 0 JHAERN COc1ccc(CC(=O)N2CCO[C@H](COCc3cccc(C(F)(F)F)c3)C2)c(OC)c1OC ZINC000022663964 555941081 /nfs/dbraw/zinc/94/10/81/555941081.db2.gz QRIBWCGKWSKYLX-IBGZPJMESA-N 0 0 483.483 3.718 10 0 JHAERN O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000017176287 556232003 /nfs/dbraw/zinc/23/20/03/556232003.db2.gz JOAHVPNLVYCSAN-IMIIHFCZSA-N 0 0 464.445 3.989 10 0 JHAERN COc1ccc(-c2csc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 ZINC000008869169 562955222 /nfs/dbraw/zinc/95/52/22/562955222.db2.gz VIGTXKQJJRKKOW-HXUWFJFHSA-N 0 0 457.577 3.919 10 0 JHAERN CC(C)(C(=O)Nc1nnc(C(=O)Nc2ccc(N3CCOCC3)cc2)o1)c1ccc(Cl)cc1 ZINC000034841806 563116719 /nfs/dbraw/zinc/11/67/19/563116719.db2.gz PQAPOLUOGYUHFT-UHFFFAOYSA-N 0 0 469.929 3.728 10 0 JHAERN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nnc2c1 ZINC000037858298 563130838 /nfs/dbraw/zinc/13/08/38/563130838.db2.gz WRWYVIFTRJTICG-UHFFFAOYSA-N 0 0 488.617 3.955 10 0 JHAERN O=C(c1nnc(N2CCN(c3cccc(Cl)c3)CC2)c2ccccc21)N1CCSCC1 ZINC000034838751 569666803 /nfs/dbraw/zinc/66/68/03/569666803.db2.gz GBLHCJCQYWBGTF-UHFFFAOYSA-N 0 0 453.999 3.799 10 0 JHAERN O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1ccc2c(c1)OCO2)c1csc(COc2ccccc2)n1 ZINC000034905147 569670311 /nfs/dbraw/zinc/67/03/11/569670311.db2.gz RDIOWEPCMBWKNM-RTBURBONSA-N 0 0 479.558 3.922 10 0 JHAERN CC1CCC2(CC1)OC[C@@H](C(=O)NC[C@@H]1CCCO1)N2C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035981528 569742677 /nfs/dbraw/zinc/74/26/77/569742677.db2.gz VGIJAABEKRVIDW-ZGTUQWJLSA-N 0 0 454.489 3.748 10 0 JHAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2N2CCCC[C@@H]2C)C1 ZINC000035988091 569743686 /nfs/dbraw/zinc/74/36/86/569743686.db2.gz JRBRQIAWWLQMSW-AZUAARDMSA-N 0 0 466.582 3.946 10 0 JHAERN COc1ccc(-c2nc3s/c(=C/c4cccc(OCc5ccccc5)c4)c(=O)n3n2)cc1OC ZINC000048513384 569846065 /nfs/dbraw/zinc/84/60/65/569846065.db2.gz QZXINYBCRWXQTM-OEAKJJBVSA-N 0 0 471.538 3.962 10 0 JHAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2N2CCCC[C@H]2C)C1 ZINC000248083452 570073521 /nfs/dbraw/zinc/07/35/21/570073521.db2.gz JRBRQIAWWLQMSW-QUCCMNQESA-N 0 0 466.582 3.946 10 0 JHAERN CCCCc1cc(C(=O)Nc2c(N)n(-c3ccc(F)cc3)c(=O)n(C)c2=O)cc(CCCC)c1O ZINC000001543887 194127819 /nfs/dbraw/zinc/12/78/19/194127819.db2.gz REKOYFBNTSUXGM-UHFFFAOYSA-N 0 0 482.556 3.901 10 0 JHAERN O=C(NN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S)c1ccccc1Cl ZINC000001891507 194152781 /nfs/dbraw/zinc/15/27/81/194152781.db2.gz AESINOAUHRCWME-BUHFOSPRSA-N 0 0 494.779 3.971 10 0 JHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Nc1ccc(F)cc1 ZINC000008594279 194462171 /nfs/dbraw/zinc/46/21/71/194462171.db2.gz MHVJLFDOMFSONR-UHFFFAOYSA-N 0 0 495.370 3.690 10 0 JHAERN CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21 ZINC000008673333 194474643 /nfs/dbraw/zinc/47/46/43/194474643.db2.gz OJFAATUOKVVHJT-UHFFFAOYSA-N 0 0 460.861 3.680 10 0 JHAERN C[C@@H]1CCCC[C@@H]1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604588 194807392 /nfs/dbraw/zinc/80/73/92/194807392.db2.gz AURYCSSMZFKYFN-KDOFPFPSSA-N 0 0 497.455 3.607 10 0 JHAERN COc1ccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1 ZINC000009831352 194981610 /nfs/dbraw/zinc/98/16/10/194981610.db2.gz LMUOEIFWOWBYKZ-UHFFFAOYSA-N 0 0 481.556 3.545 10 0 JHAERN CCCNc1cc(N2CCC[C@H](CCC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)ncn1 ZINC000065242446 520139258 /nfs/dbraw/zinc/13/92/58/520139258.db2.gz VAQZWKVBPPFCCJ-LJQANCHMSA-N 0 0 474.650 3.811 10 0 JHAERN CCOC(=O)[C@@H]1CCCCN1Cn1nc2n(c1=S)c1ccccc1c(=O)n2-c1ccccc1C ZINC000012522764 521101899 /nfs/dbraw/zinc/10/18/99/521101899.db2.gz GLMXILMAZIVPLU-NRFANRHFSA-N 0 0 477.590 3.853 10 0 JHAERN CCOC(=O)c1nn(CC(C)C)c2c1CN(C(=O)c1csc(Cc3ccccc3)n1)CC2 ZINC000014745190 521604680 /nfs/dbraw/zinc/60/46/80/521604680.db2.gz VVOPDEBRETXOQC-UHFFFAOYSA-N 0 0 452.580 3.962 10 0 JHAERN COC[C@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(-c3cc(C)ccc3C)csc2[nH]1 ZINC000036207091 522787446 /nfs/dbraw/zinc/78/74/46/522787446.db2.gz JMSGZCANQVRZIS-QGZVFWFLSA-N 0 0 453.564 3.871 10 0 JHAERN COc1ccc(CCNC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc4c(cc23)OCO4)cc1OC ZINC000033251530 523972036 /nfs/dbraw/zinc/97/20/36/523972036.db2.gz ZUIUWLPWOIFDEX-UHFFFAOYSA-N 0 0 485.543 3.702 10 0 JHAERN Cc1ccccc1C(=O)N[C@H](C(=O)N1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036210860 525059660 /nfs/dbraw/zinc/05/96/60/525059660.db2.gz FETUNKCHCOPOGW-QHCPKHFHSA-N 0 0 467.997 3.922 10 0 JHAERN COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC1CCCC1 ZINC000033271451 525403587 /nfs/dbraw/zinc/40/35/87/525403587.db2.gz PQJADMRYMKIDGQ-GOSISDBHSA-N 0 0 473.537 3.731 10 0 JHAERN CSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1 ZINC000012451301 525593664 /nfs/dbraw/zinc/59/36/64/525593664.db2.gz GTJXHNCBHZGOGE-XLIONFOSSA-N 0 0 469.632 3.949 10 0 JHAERN COc1cccc(CNC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(OC)c(OC)cc23)c1 ZINC000033251504 526008503 /nfs/dbraw/zinc/00/85/03/526008503.db2.gz MRXVPQHMWSARCZ-UHFFFAOYSA-N 0 0 457.533 3.940 10 0 JHAERN O=C(c1c(=O)n(-c2ccccc2)cc2c1CCCC2=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000065000003 526574389 /nfs/dbraw/zinc/57/43/89/526574389.db2.gz HEWCPIYTTDQMNA-UHFFFAOYSA-N 0 0 461.949 3.972 10 0 JHAERN Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(Cc1ccc(C(=O)NC3CCCC3)cc1)C2 ZINC000033280366 527547858 /nfs/dbraw/zinc/54/78/58/527547858.db2.gz WAARNKUVCYKOAX-UHFFFAOYSA-N 0 0 457.578 3.903 10 0 JHAERN O=C(/C=C\c1ccco1)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000033280621 527659046 /nfs/dbraw/zinc/65/90/46/527659046.db2.gz MBFWMNWYVRPUMI-XFXZXTDPSA-N 0 0 453.545 3.557 10 0 JHAERN O=C(NCCc1ccc(Cl)cc1)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 ZINC000009673053 555395922 /nfs/dbraw/zinc/39/59/22/555395922.db2.gz DMHWEQYUJFDCEW-OOICKAIWSA-N 0 0 457.357 3.634 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCc1ccccc1 ZINC000009831455 555533818 /nfs/dbraw/zinc/53/38/18/555533818.db2.gz IMVCELZDEUACIQ-UHFFFAOYSA-N 0 0 471.948 3.995 10 0 JHAERN COc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(OC)c1 ZINC000009836157 555541418 /nfs/dbraw/zinc/54/14/18/555541418.db2.gz WAKXRDQVCXZHHZ-DSPLRDNKSA-N 0 0 453.539 3.842 10 0 JHAERN COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCCc4ccncc4)c3C3CC3)nc1-2 ZINC000015067872 555867850 /nfs/dbraw/zinc/86/78/50/555867850.db2.gz WCUVJNSJLCELMY-UHFFFAOYSA-N 0 0 466.545 3.681 10 0 JHAERN O=S(=O)(c1ccccc1)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1 ZINC000025153874 556194853 /nfs/dbraw/zinc/19/48/53/556194853.db2.gz IHJFRLHYELBQKQ-UHFFFAOYSA-N 0 0 489.388 3.609 10 0 JHAERN O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)NNc1ccc([N+](=O)[O-])cc1 ZINC000026771393 556260741 /nfs/dbraw/zinc/26/07/41/556260741.db2.gz MHMKABXESINHAM-LFIBNONCSA-N 0 0 462.940 3.983 10 0 JHAERN CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1 ZINC000003816482 562928956 /nfs/dbraw/zinc/92/89/56/562928956.db2.gz QQBKAVAGLMGMHI-WIYYLYMNSA-N 0 0 484.915 3.890 10 0 in-man JHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccccc2Cl)C[C@@H]1C ZINC000008591573 562942926 /nfs/dbraw/zinc/94/29/26/562942926.db2.gz GWICPGWJQQUMKG-NSHDSACASA-N 0 0 457.777 3.879 10 0 JHAERN COc1cc2nc(N(C)CCCN(CC(C)C)C(=O)c3ccccc3)nc(N)c2cc1OC ZINC000026500473 563029097 /nfs/dbraw/zinc/02/90/97/563029097.db2.gz BWIOSNWDOLXEHX-UHFFFAOYSA-N 0 0 451.571 3.854 10 0 JHAERN CC(C)N1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2-c2ccco2)CC1 ZINC000055326537 569591609 /nfs/dbraw/zinc/59/16/09/569591609.db2.gz OWPPSKVYKHBCDI-UHFFFAOYSA-N 0 0 468.561 3.854 10 0 JHAERN COC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)[C@@H]1CCCO1 ZINC000064137350 569616378 /nfs/dbraw/zinc/61/63/78/569616378.db2.gz GNWZBPLISBJMMG-IBGZPJMESA-N 0 0 467.547 3.595 10 0 JHAERN Cc1cc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)Cc2cccs2)CC3)ccc1F ZINC000034760436 569657731 /nfs/dbraw/zinc/65/77/31/569657731.db2.gz UUNJWRNXTLNMBA-UHFFFAOYSA-N 0 0 481.597 3.657 10 0 JHAERN CCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000069593406 569693405 /nfs/dbraw/zinc/69/34/05/569693405.db2.gz NIEBAUGJPHSRJM-HQALJSJISA-N 0 0 483.561 3.649 10 0 JHAERN CC(C)CNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)c1ccccc1 ZINC000035986669 569742958 /nfs/dbraw/zinc/74/29/58/569742958.db2.gz DXMDXPCONOAZSM-QFIPXVFZSA-N 0 0 483.996 3.586 10 0 JHAERN O=C(NCc1ccco1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036251623 569758414 /nfs/dbraw/zinc/75/84/14/569758414.db2.gz GEDAICHKAULVOX-NRFANRHFSA-N 0 0 463.500 3.931 10 0 JHAERN COc1ccc(NC(=O)N2CCN([C@H](C(=O)NCc3ccccc3)C3CCCC3)CC2)cc1 ZINC000036310406 569759438 /nfs/dbraw/zinc/75/94/38/569759438.db2.gz MTRYGUPCKAVTSJ-DEOSSOPVSA-N 0 0 450.583 3.720 10 0 JHAERN Cc1ccc(Cn2c3nnc(SCC(=O)N4CCCC[C@H]4C)n3c3ccccc3c2=O)cc1 ZINC000003492153 194332838 /nfs/dbraw/zinc/33/28/38/194332838.db2.gz BUPJRUNUOCXYSO-GOSISDBHSA-N 0 0 461.591 3.894 10 0 JHAERN COc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c(OC)c1 ZINC000003670175 194357672 /nfs/dbraw/zinc/35/76/72/194357672.db2.gz WAKXRDQVCXZHHZ-XFDJRSSHSA-N 0 0 453.539 3.842 10 0 JHAERN COCCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccs4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840820 194362936 /nfs/dbraw/zinc/36/29/36/194362936.db2.gz RBLVCBCPGDDHKU-AOJQNPOHSA-N 0 0 491.679 3.909 10 0 biogenic JHAERN CC(=O)OCO[C@H](c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O ZINC000003872817 194365727 /nfs/dbraw/zinc/36/57/27/194365727.db2.gz UQODAZKXEREJLZ-FQEVSTJZSA-N 0 0 454.368 3.643 10 0 in-vitro JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCCc1ccccc1 ZINC000009831345 194981475 /nfs/dbraw/zinc/98/14/75/194981475.db2.gz UZPHCGZTEXZEHU-UHFFFAOYSA-N 0 0 465.557 3.578 10 0 JHAERN C[C@H](Sc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000009947146 195030788 /nfs/dbraw/zinc/03/07/88/195030788.db2.gz TWTCBAXRJKOGFN-INIZCTEOSA-N 0 0 499.552 3.941 10 0 JHAERN COc1cccc(Cn2c(=O)c(-c3ccccc3)cc3c2CCN(C(=O)c2cnccn2)C3)c1 ZINC000020865321 195234356 /nfs/dbraw/zinc/23/43/56/195234356.db2.gz KYFNYQMFQHQNSS-UHFFFAOYSA-N 0 0 452.514 3.561 10 0 JHAERN CC(C)N(CC(=O)N1CC(=O)N(c2ccc(F)cc2)C1)C(=O)c1ccc(Cl)cc1Cl ZINC000016613298 519635332 /nfs/dbraw/zinc/63/53/32/519635332.db2.gz YAMTUZQJVPDIFA-UHFFFAOYSA-N 0 0 452.313 3.816 10 0 JHAERN CC(=O)Nc1ccc(OCCCNC(=O)C(=O)c2c[nH]c3ccc(Br)cc23)cc1 ZINC000002570391 519729110 /nfs/dbraw/zinc/72/91/10/519729110.db2.gz YQWDHHYGBXOLGJ-UHFFFAOYSA-N 0 0 458.312 3.657 10 0 JHAERN CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCc2ccc(C(F)(F)F)cc2)c1=O ZINC000014986118 519900959 /nfs/dbraw/zinc/90/09/59/519900959.db2.gz VZIMRMYCBACSHN-UHFFFAOYSA-N 0 0 471.479 3.790 10 0 JHAERN CCN(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000036211762 520524513 /nfs/dbraw/zinc/52/45/13/520524513.db2.gz SMQWDYLDLBKGLO-QHCPKHFHSA-N 0 0 453.558 3.653 10 0 JHAERN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3c3nnc(-c4ccc(OC)c(OC)c4)n32)C1 ZINC000037554314 521122872 /nfs/dbraw/zinc/12/28/72/521122872.db2.gz IZJTVTOUPOKMGQ-QGZVFWFLSA-N 0 0 461.522 3.741 10 0 JHAERN CCOc1ccc2nc(N3CCC[C@H](C(=O)NCc4ccc(N5CCCC5=O)cc4)C3)nc(C)c2c1 ZINC000012330742 521303968 /nfs/dbraw/zinc/30/39/68/521303968.db2.gz OJXYNGOXJYKRQS-NRFANRHFSA-N 0 0 487.604 3.997 10 0 JHAERN CCN(Cc1ccccc1)C(=O)c1sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c2c1C ZINC000014988681 521371759 /nfs/dbraw/zinc/37/17/59/521371759.db2.gz YIPIJODZQUCTIW-KRWDZBQOSA-N 0 0 458.609 3.509 10 0 JHAERN CCOC(=O)c1ccc(C[C@@H](CN2C(=O)c3ccccc3C2=O)NC(=O)OC(C)(C)C)cc1 ZINC000091353068 521476505 /nfs/dbraw/zinc/47/65/05/521476505.db2.gz AUVVQEIOLIJRPY-SFHVURJKSA-N 0 0 452.507 3.595 10 0 JHAERN CCCn1c2nnc(SCC(=O)c3ccccc3)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O ZINC000033256602 521642275 /nfs/dbraw/zinc/64/22/75/521642275.db2.gz DGWZRQSLASRTSF-MRXNPFEDSA-N 0 0 477.590 3.958 10 0 JHAERN COc1cc(OC)cc(C(=O)N2CCN([C@H](C(=O)N3CCc4ccccc4C3)C3CCCC3)CC2)c1 ZINC000036250596 522847004 /nfs/dbraw/zinc/84/70/04/522847004.db2.gz GOOOZTNJWKCMHQ-MHZLTWQESA-N 0 0 491.632 3.605 10 0 JHAERN CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)C)CC2)C(=O)N1CCOCC1 ZINC000037604570 523044884 /nfs/dbraw/zinc/04/48/84/523044884.db2.gz PSTOGPNFUKQSDP-RPBOFIJWSA-N 0 0 468.569 3.972 10 0 JHAERN CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)CCOc1ccccc1)C2)c1ccccc1 ZINC000014996960 523325917 /nfs/dbraw/zinc/32/59/17/523325917.db2.gz NUZRXFPNZLNXAA-HHHXNRCGSA-N 0 0 473.573 3.748 10 0 JHAERN CN1C(=O)C[C@](CC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)(c2ccccc2F)C1=O ZINC000014880501 523711758 /nfs/dbraw/zinc/71/17/58/523711758.db2.gz FNUZYPKBZJXELT-DEOSSOPVSA-N 0 0 458.917 3.566 10 0 JHAERN COCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@@H](O)COCc1ccccc1 ZINC000036205575 523776273 /nfs/dbraw/zinc/77/62/73/523776273.db2.gz WRPPFNNAPPVAEH-JOCHJYFZSA-N 0 0 493.629 3.986 10 0 JHAERN COCCN1C(=O)C[C@@](CC(=O)NCC[C@@H](c2ccco2)c2ccccc2)(c2ccccc2C)C1=O ZINC000014995845 523797875 /nfs/dbraw/zinc/79/78/75/523797875.db2.gz CXQKWTCTFIPHIK-BTYSJIOQSA-N 0 0 488.584 3.960 10 0 JHAERN Cc1cccc(Cn2nc3n(c2=O)c2cc(C(=O)NC4CCCCC4)ccc2c(=O)n3CC(C)C)c1 ZINC000045943573 524495847 /nfs/dbraw/zinc/49/58/47/524495847.db2.gz OUSMMWWWHBCYBO-UHFFFAOYSA-N 0 0 487.604 3.886 10 0 JHAERN COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2C)C[C@H]1C(=O)NCc1ccc2c(c1)OCO2 ZINC000036055102 524761673 /nfs/dbraw/zinc/76/16/73/524761673.db2.gz AKVAJTPKCBKATK-XZOQPEGZSA-N 0 0 472.541 3.905 10 0 JHAERN C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000040450502 525534212 /nfs/dbraw/zinc/53/42/12/525534212.db2.gz LUZJQRBHUJHLBQ-CYBMUJFWSA-N 0 0 461.381 3.888 10 0 JHAERN Cc1ccc(/C=c2\s/c(=C\C(=O)c3ccccc3Cl)n(CC(=O)N3CCC(C)CC3)c2=O)cc1 ZINC000033497297 525966206 /nfs/dbraw/zinc/96/62/06/525966206.db2.gz KXFGAIGVIKOEPV-ZBZUHKAKSA-N 0 0 495.044 3.622 10 0 JHAERN O=C(NCCc1ccc(Cl)cc1)[C@@H]1[C@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 ZINC000020113492 526403534 /nfs/dbraw/zinc/40/35/34/526403534.db2.gz DMHWEQYUJFDCEW-GECPAALWSA-N 0 0 457.357 3.634 10 0 JHAERN O=C(CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O)N1CCC(Cc2ccccc2)CC1 ZINC000021629028 526743597 /nfs/dbraw/zinc/74/35/97/526743597.db2.gz SAYLURAPWLBWFN-UHFFFAOYSA-N 0 0 476.042 3.574 10 0 JHAERN C[C@H]1CCCC[C@@H]1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604591 555431479 /nfs/dbraw/zinc/43/14/79/555431479.db2.gz AURYCSSMZFKYFN-KSSFIOAISA-N 0 0 497.455 3.607 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCc1ccccc1 ZINC000009831303 555533092 /nfs/dbraw/zinc/53/30/92/555533092.db2.gz ULSADSQDLFOCIE-UHFFFAOYSA-N 0 0 469.520 3.523 10 0 JHAERN CC1CCC(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)CC1 ZINC000009831366 555533383 /nfs/dbraw/zinc/53/33/83/555533383.db2.gz DMJHMUINEXLOCB-UHFFFAOYSA-N 0 0 457.578 3.914 10 0 JHAERN COc1ccc(N(C)S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000020114131 555651815 /nfs/dbraw/zinc/65/18/15/555651815.db2.gz GXOLFXAURXEHJQ-LBPRGKRZSA-N 0 0 453.358 3.580 10 0 JHAERN CCc1ccccc1NC(=O)C(=O)Nc1cccc(NC(=O)C(=O)Nc2ccccc2CC)c1 ZINC000015014233 555855544 /nfs/dbraw/zinc/85/55/44/555855544.db2.gz OHBJWNNTEOLMBP-UHFFFAOYSA-N 0 0 458.518 3.966 10 0 JHAERN Nc1nc2c(ncn2COC(COCc2ccccc2)COCc2ccccc2)c(Cl)n1 ZINC000022051230 555866349 /nfs/dbraw/zinc/86/63/49/555866349.db2.gz ZXJUDIFIAGSPQH-UHFFFAOYSA-N 0 0 453.930 3.838 10 0 in-vitro JHAERN CN(Cc1cccnc1)C(=O)[C@@H]1CCC[C@@H]([NH2+]Cc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 ZINC000096113468 560061263 /nfs/dbraw/zinc/06/12/63/560061263.db2.gz RCTYESPVDMHWGC-IFMALSPDSA-N 0 0 476.543 3.866 10 0 JHAERN COc1ccc(NC(=O)[C@@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)cc1Cl ZINC000064928599 569647598 /nfs/dbraw/zinc/64/75/98/569647598.db2.gz WBNRXAVSVGNJAG-OAHLLOKOSA-N 0 0 456.905 3.889 10 0 JHAERN O=C(Nc1nnc(-c2ccc(F)cc2)s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000035729108 569708939 /nfs/dbraw/zinc/70/89/39/569708939.db2.gz DWJOSKLOEKGMTJ-MRXNPFEDSA-N 0 0 466.947 3.789 10 0 JHAERN CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N[C@@H]2[C@H]2OCC(C)(C)C2=O)c1 ZINC000095496212 569725383 /nfs/dbraw/zinc/72/53/83/569725383.db2.gz AIDKCJSPJCMONQ-MZKUHISZSA-N 0 0 498.587 3.897 10 0 JHAERN CC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)NCc2cccnc2)cc1 ZINC000036216720 569757320 /nfs/dbraw/zinc/75/73/20/569757320.db2.gz DEMWUJCWYRTARF-ZEQRLZLVSA-N 0 0 458.518 3.727 10 0 JHAERN CC(=O)Nc1ccc(NC(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036311989 569759897 /nfs/dbraw/zinc/75/98/97/569759897.db2.gz HHCHQGRDIRKSGH-RUZDIDTESA-N 0 0 462.594 3.909 10 0 JHAERN COc1ccccc1Nc1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccncc2)cs1 ZINC000037437860 569790301 /nfs/dbraw/zinc/79/03/01/569790301.db2.gz FLTPYQHAXBLGFU-NRFANRHFSA-N 0 0 487.585 3.948 10 0 JHAERN COC(=O)/C(C#N)=C/c1ccc(C(c2ccc(/C=C(\C#N)C(=O)OC)[nH]2)c2cccc([N+](=O)[O-])c2)[nH]1 ZINC000048564515 569846601 /nfs/dbraw/zinc/84/66/01/569846601.db2.gz XLNVWSXNILGVFI-OTYYAQKOSA-N 0 0 485.456 3.591 10 0 JHAERN Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1 ZINC000149502011 569867947 /nfs/dbraw/zinc/86/79/47/569867947.db2.gz SXFQBUKKIKMRPM-UHFFFAOYSA-N 0 0 452.462 3.556 10 0 JHAERN CCCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccc(OC)cc2)C[C@H]1C ZINC000245329630 570066317 /nfs/dbraw/zinc/06/63/17/570066317.db2.gz UKAGGTRJSWWSGI-IQGLISFBSA-N 0 0 455.624 3.564 10 0 JHAERN COCCn1cnc2sc(C(=O)Nc3c(F)cc(F)cc3Br)c(C)c2c1=O ZINC000002924683 194170909 /nfs/dbraw/zinc/17/09/09/194170909.db2.gz NOZQOSDIHMENFG-UHFFFAOYSA-N 0 0 458.284 3.706 10 0 JHAERN Cc1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000003047646 194217095 /nfs/dbraw/zinc/21/70/95/194217095.db2.gz GOMJPVUCIWAEMI-UHFFFAOYSA-N 0 0 482.602 3.857 10 0 JHAERN CC(=O)N1C[C@@H](C)Oc2ccc(S(=O)(=O)N3CCC4(CC3)Nc3ccccc3-n3cccc34)cc21 ZINC000021152539 195283642 /nfs/dbraw/zinc/28/36/42/195283642.db2.gz WZZYCVWFPZCRFH-GOSISDBHSA-N 0 0 492.601 3.717 10 0 JHAERN CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 ZINC000014749343 519653324 /nfs/dbraw/zinc/65/33/24/519653324.db2.gz AQVVVRPILVBCDS-UHFFFAOYSA-N 0 0 474.609 3.813 10 0 JHAERN CCOc1cc(CNc2cnc3c(c2)c(NC(=O)[C@H]2CCOC2)c(C(=O)OC)n3CC)ccc1OC ZINC000014536661 520731759 /nfs/dbraw/zinc/73/17/59/520731759.db2.gz WPHIGCKXMSFKIM-KRWDZBQOSA-N 0 0 496.564 3.837 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3cc(C)no3)c21 ZINC000021719712 521155648 /nfs/dbraw/zinc/15/56/48/521155648.db2.gz KRPGXVICEMELNN-HNNXBMFYSA-N 0 0 468.373 3.570 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3ccccc3C)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256586 521641368 /nfs/dbraw/zinc/64/13/68/521641368.db2.gz IESQGNQOCMBLRJ-UHFFFAOYSA-N 0 0 492.605 3.632 10 0 JHAERN COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O ZINC000033457477 523527150 /nfs/dbraw/zinc/52/71/50/523527150.db2.gz UMWQDVRHSISEAV-GEYIUBJWSA-N 0 0 484.530 3.619 10 0 JHAERN CC[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000072266897 523583194 /nfs/dbraw/zinc/58/31/94/523583194.db2.gz FMHQJXGMLMSMLC-SSNLBHBFSA-N 0 0 478.659 3.610 10 0 JHAERN COCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1)C[C@H](O)COC(C)C ZINC000036206443 523777618 /nfs/dbraw/zinc/77/76/18/523777618.db2.gz YVNOKVIZNDIUJW-SFHVURJKSA-N 0 0 459.612 3.503 10 0 JHAERN COc1ccccc1C(=O)N1CCC([C@H](NC(=O)c2ccccc2C)C(=O)N2CCCCC2)CC1 ZINC000036208573 524340939 /nfs/dbraw/zinc/34/09/39/524340939.db2.gz GUELYDLBQQRSCI-VWLOTQADSA-N 0 0 477.605 3.667 10 0 JHAERN Cc1ccc(CNC(=O)CSc2nnc3n2c2ccc(F)cc2c(=O)n3CC(C)C)cc1 ZINC000033255106 524509683 /nfs/dbraw/zinc/50/96/83/524509683.db2.gz DQPLBYGBWUCSEC-UHFFFAOYSA-N 0 0 453.543 3.556 10 0 JHAERN Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)c1 ZINC000034240679 524589713 /nfs/dbraw/zinc/58/97/13/524589713.db2.gz MBYHWQBMTNFYAE-LSCVHKIXSA-N 0 0 453.296 3.770 10 0 JHAERN Cc1ccc(Cn2c3nnc(SCCN4C(=O)c5ccccc5C4=O)n3c3ccccc3c2=O)cc1 ZINC000002662325 524770814 /nfs/dbraw/zinc/77/08/14/524770814.db2.gz VWLVECKOZPNVEF-UHFFFAOYSA-N 0 0 495.564 3.789 10 0 JHAERN COc1ccc(OC)c(CC(=O)NCc2nc(-c3cccc(NS(=O)(=O)C(C)C)c3)oc2C)c1 ZINC000014995984 524813107 /nfs/dbraw/zinc/81/31/07/524813107.db2.gz FOWXAPNPLBAWMN-UHFFFAOYSA-N 0 0 487.578 3.676 10 0 JHAERN C[C@H]1[C@H](NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc32)CCC[C@@H]1C ZINC000008662135 525108733 /nfs/dbraw/zinc/10/87/33/525108733.db2.gz CRISQOXIFWSOCC-ZGPJWRFFSA-N 0 0 459.612 3.646 10 0 JHAERN Cc1ccccc1Cn1nc2n(c1=O)c1cc(C(=O)NC3CCCCC3)ccc1c(=O)n2CC(C)C ZINC000045943563 525210760 /nfs/dbraw/zinc/21/07/60/525210760.db2.gz WMQUVMOJIXYDMU-UHFFFAOYSA-N 0 0 487.604 3.886 10 0 JHAERN COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nnc(C)n3n2)cc1OC1CCCC1 ZINC000033271450 525236171 /nfs/dbraw/zinc/23/61/71/525236171.db2.gz PQJADMRYMKIDGQ-SFHVURJKSA-N 0 0 473.537 3.731 10 0 JHAERN O=C(NC[C@H]1OC[C@@H](N(Cc2ccccc2F)Cc2ccccc2F)[C@@H]1O)c1ccccc1 ZINC000077263723 526629383 /nfs/dbraw/zinc/62/93/83/526629383.db2.gz SCLSMNZQJUVNEC-SDHSZQHLSA-N 0 0 452.501 3.525 10 0 JHAERN O=C(CCn1c2nnc(SCc3ccccc3F)n2c2ccccc2c1=O)NC1CCCC1 ZINC000033292078 526669920 /nfs/dbraw/zinc/66/99/20/526669920.db2.gz XIGSKSYWJISHJS-UHFFFAOYSA-N 0 0 465.554 3.925 10 0 JHAERN O=C(c1ccc2c(=O)[nH]c3c(-c4cccc(F)c4)nnn3c2c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000021867469 526721037 /nfs/dbraw/zinc/72/10/37/526721037.db2.gz ODQVRIRKZMEYFA-UHFFFAOYSA-N 0 0 486.482 3.891 10 0 JHAERN NC(=O)c1cncc(-c2cccc3c2O[C@H](CNC(=O)c2ccc4[nH]c5c(c4c2)CCCC5)C3)c1 ZINC000014882910 527097311 /nfs/dbraw/zinc/09/73/11/527097311.db2.gz RZQVXDBKOKBQIG-FQEVSTJZSA-N 0 0 466.541 3.941 10 0 JHAERN O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1 ZINC000033280810 527273868 /nfs/dbraw/zinc/27/38/68/527273868.db2.gz SPYHQIYJDVZHFH-UHFFFAOYSA-N 0 0 485.972 3.720 10 0 JHAERN Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(C(=O)COc1ccccc1Cl)C2 ZINC000012246137 527315968 /nfs/dbraw/zinc/31/59/68/527315968.db2.gz FWIORRMCGMQYHF-UHFFFAOYSA-N 0 0 489.963 3.813 10 0 JHAERN Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)CCC(=O)c1ccc(F)cc1)C2 ZINC000012243639 527316372 /nfs/dbraw/zinc/31/63/72/527316372.db2.gz JPQVJKOCDPJADU-UHFFFAOYSA-N 0 0 479.577 3.997 10 0 JHAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2CCc1ccccc1)c1cccc(Cl)c1 ZINC000035480086 527422185 /nfs/dbraw/zinc/42/21/85/527422185.db2.gz OCKIPXHFUZZMQE-UHFFFAOYSA-N 0 0 458.905 3.590 10 0 JHAERN C[C@H](CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)c1ccccc1 ZINC000009831276 555533202 /nfs/dbraw/zinc/53/32/02/555533202.db2.gz ZOZFPGKXBXOOLV-HXUWFJFHSA-N 0 0 465.557 3.945 10 0 JHAERN COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc4c(c3)CCO4)cnc2n1C[C@H]1CCCO1 ZINC000014530822 555818083 /nfs/dbraw/zinc/81/80/83/555818083.db2.gz MBUKKWCMEWXKBA-LJQANCHMSA-N 0 0 464.522 3.507 10 0 JHAERN O=C(CCOc1ccccc1)Nc1cnn(CC(=O)NCc2csc(-c3ccccc3)n2)c1 ZINC000012052855 555896974 /nfs/dbraw/zinc/89/69/74/555896974.db2.gz FFPXKWRWYLGEEX-UHFFFAOYSA-N 0 0 461.547 3.731 10 0 JHAERN COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4F)cn3)CC2)cc1F ZINC000023333317 556043276 /nfs/dbraw/zinc/04/32/76/556043276.db2.gz XIMWCVRWHQYLRH-UHFFFAOYSA-N 0 0 452.461 3.583 10 0 JHAERN COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(S(C)(=O)=O)CC1 ZINC000003818202 562929050 /nfs/dbraw/zinc/92/90/50/562929050.db2.gz BDLUIKGKNQFJIO-UHFFFAOYSA-N 0 0 480.949 3.977 10 0 JHAERN CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1 ZINC000008598507 562945073 /nfs/dbraw/zinc/94/50/73/562945073.db2.gz UTCOVFKOVLDZNF-HNNXBMFYSA-N 0 0 461.609 3.541 10 0 JHAERN CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@H](C)C(F)(F)F)CC2)cc1 ZINC000053314299 563205893 /nfs/dbraw/zinc/20/58/93/563205893.db2.gz AUOFMPDTQJOGSS-MRXNPFEDSA-N 0 0 498.523 3.585 10 0 JHAERN CN1C2=C(C(=O)N(CC(=O)N[C@@H](Cc3ccccc3)c3ccccc3)C2)[C@H](c2ccc(F)cc2)NC1=O ZINC000034792053 569660467 /nfs/dbraw/zinc/66/04/67/569660467.db2.gz MSQBRONECKGGSD-HOFKKMOUSA-N 0 0 498.558 3.718 10 0 JHAERN O=C(NCCCNC(=O)[C@@H]1CCCN1C(=O)C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000096301279 569740047 /nfs/dbraw/zinc/74/00/47/569740047.db2.gz SLCIJKXFCXHEGA-VWLOTQADSA-N 0 0 469.585 3.746 10 0 JHAERN O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)cc1 ZINC000168061060 569868115 /nfs/dbraw/zinc/86/81/15/569868115.db2.gz LTSYMGSWVPHCEO-WXSQYVEQSA-N 0 0 490.559 3.900 10 0 JHAERN CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]21 ZINC000299817832 570177741 /nfs/dbraw/zinc/17/77/41/570177741.db2.gz VZYFPJYRFFDDKS-UCSRJOJGSA-N 0 0 490.637 3.740 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)c3ccc(OC)cc3OC)c21 ZINC000002496496 194161826 /nfs/dbraw/zinc/16/18/26/194161826.db2.gz DJMDRDCKYWSXNR-UHFFFAOYSA-N 0 0 483.384 3.591 10 0 JHAERN COc1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)cc1 ZINC000003322155 194281146 /nfs/dbraw/zinc/28/11/46/194281146.db2.gz YQHMBYMYZGJFCX-UHFFFAOYSA-N 0 0 457.515 3.773 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3cccc(Br)c3)n2c2ccccc2c1=O ZINC000003375691 194307442 /nfs/dbraw/zinc/30/74/42/194307442.db2.gz FOJVUIFKZASTIZ-UHFFFAOYSA-N 0 0 472.368 3.948 10 0 JHAERN COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630656 194344323 /nfs/dbraw/zinc/34/43/23/194344323.db2.gz NWQVNWBVWMMUOH-DQEYMECFSA-N 0 0 490.512 3.990 10 0 JHAERN COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630660 194344427 /nfs/dbraw/zinc/34/44/27/194344427.db2.gz NWQVNWBVWMMUOH-LOSJGSFVSA-N 0 0 490.512 3.990 10 0 JHAERN Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1 ZINC000009661217 194856247 /nfs/dbraw/zinc/85/62/47/194856247.db2.gz KJUBMIIRUXVXMW-MRXNPFEDSA-N 0 0 457.469 3.855 10 0 JHAERN Cc1ccc(C)c(Cc2c(C)nc(CC(C)C)nc2N2CCN(C(=O)[C@@H]3CCOC3)CC2)c1 ZINC000096316978 130059992 /nfs/dbraw/zinc/05/99/92/130059992.db2.gz UDELSJBFLGQUDE-JOCHJYFZSA-N 0 0 450.627 3.876 10 0 JHAERN CCCCCOc1ccc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000096437796 130080086 /nfs/dbraw/zinc/08/00/86/130080086.db2.gz REACAIPYXDRYKO-AUWJEWJLSA-N 0 0 460.571 3.941 10 0 JHAERN CC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCO[C@@H](COCc2ccc(F)cc2Cl)C1 ZINC000022639855 519310586 /nfs/dbraw/zinc/31/05/86/519310586.db2.gz YLDZBTROHRGEEC-HXUWFJFHSA-N 0 0 478.948 3.928 10 0 JHAERN CC(C)Cn1c2nnc(SCC(=O)Nc3cc(F)ccc3F)n2c2ccc(F)cc2c1=O ZINC000033255120 519490448 /nfs/dbraw/zinc/49/04/48/519490448.db2.gz BLJTUPSOERNEKH-UHFFFAOYSA-N 0 0 461.469 3.848 10 0 JHAERN CC(C)n1cc(C(=O)N[C@@H](C)c2ccco2)c(=O)c(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c1 ZINC000012281455 519943892 /nfs/dbraw/zinc/94/38/92/519943892.db2.gz USOSFGBEDSUPAK-IBGZPJMESA-N 0 0 487.560 3.971 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000016688827 520483098 /nfs/dbraw/zinc/48/30/98/520483098.db2.gz XICSHGBNUCTSOV-MGSPXPDISA-N 0 0 492.597 3.514 10 0 JHAERN CCOc1cc(OCC)c(/C=C2\SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br ZINC000033458200 520770300 /nfs/dbraw/zinc/77/03/00/520770300.db2.gz GQJGHMKOAAHQIP-SOOGHKCXSA-N 0 0 458.330 3.844 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c21 ZINC000004758052 521154844 /nfs/dbraw/zinc/15/48/44/521154844.db2.gz ABNXMGKRMSGOCT-UHFFFAOYSA-N 0 0 471.804 3.923 10 0 JHAERN CCC[C@H](N[C@@H](C)C(=O)N1[C@@H](C(=O)OCc2ccccc2)C[C@@H]2CCCC[C@@H]21)C(=O)OCC ZINC000077312296 521169043 /nfs/dbraw/zinc/16/90/43/521169043.db2.gz ZNAYHAPFFQRGES-VPSDZCSPSA-N 0 0 458.599 3.599 10 0 in-vitro JHAERN CCC[C@]1(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000014885310 521314542 /nfs/dbraw/zinc/31/45/42/521314542.db2.gz MVXUFKUXCOLYOC-RUZDIDTESA-N 0 0 483.590 3.662 10 0 JHAERN CCCn1c2nnc(SCC(=O)c3ccc(F)cc3)n2c2cc(C(=O)NCC(C)C)ccc2c1=O ZINC000033256652 521641759 /nfs/dbraw/zinc/64/17/59/521641759.db2.gz VHBJXKOQEXJITC-UHFFFAOYSA-N 0 0 495.580 3.954 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3ccccc3OC)n2c2cc(Cl)ccc2c1=O ZINC000033255033 521641889 /nfs/dbraw/zinc/64/18/89/521641889.db2.gz WUXRHZWVJXHPMP-UHFFFAOYSA-N 0 0 457.943 3.847 10 0 JHAERN CCCN1C(=O)c2c(C(=O)Nc3ccc(C)cc3Cl)ncn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000064953660 521702146 /nfs/dbraw/zinc/70/21/46/521702146.db2.gz AEZVOSSBGCKXOG-XMMPIXPASA-N 0 0 471.989 3.781 10 0 JHAERN COc1cc(/C=C\C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc(OC)c1OC ZINC000033311410 521980265 /nfs/dbraw/zinc/98/02/65/521980265.db2.gz YFHUVFYXOHIEDZ-ZROIWOOFSA-N 0 0 496.585 3.885 10 0 JHAERN COCCCn1c2nn(CN(C)Cc3cc(C)ccc3OC)c(=S)n2c2ccccc2c1=O ZINC000012522777 523501994 /nfs/dbraw/zinc/50/19/94/523501994.db2.gz BEJSCGBHOFNLOD-UHFFFAOYSA-N 0 0 467.595 3.623 10 0 JHAERN COCCN1C(=O)C[C@@](CC(=O)NCC[C@H](c2ccco2)c2ccccc2)(c2ccccc2C)C1=O ZINC000014995842 523798926 /nfs/dbraw/zinc/79/89/26/523798926.db2.gz CXQKWTCTFIPHIK-IADCTJSHSA-N 0 0 488.584 3.960 10 0 JHAERN CN1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC4CC4)cc3)n2)CC1 ZINC000036045211 523923808 /nfs/dbraw/zinc/92/38/08/523923808.db2.gz UKJXAOYOJPECLW-UHFFFAOYSA-N 0 0 465.545 3.679 10 0 JHAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(Cc3cccc(C)c3)nc1n(CCC(C)C)c2=O ZINC000045943621 524000196 /nfs/dbraw/zinc/00/01/96/524000196.db2.gz UNBKCIOTJAKHKL-IBGZPJMESA-N 0 0 475.593 3.742 10 0 JHAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(Cc3ccccc3Cl)nc1n(C(C)C)c2=O ZINC000023126058 524000454 /nfs/dbraw/zinc/00/04/54/524000454.db2.gz IEIROFRNTZLCIE-HNNXBMFYSA-N 0 0 467.957 3.622 10 0 JHAERN COc1ccccc1[C@@H]1CN(C(=O)c2ccccc2C)C[C@@H]1C(=O)NCc1ccc2c(c1)OCO2 ZINC000036055104 524762395 /nfs/dbraw/zinc/76/23/95/524762395.db2.gz AKVAJTPKCBKATK-GOTSBHOMSA-N 0 0 472.541 3.905 10 0 JHAERN Cc1nc(CO[C@@H]2CN(Cc3ccc(-c4ccccc4Cl)o3)CC(=O)N(C(C)C)C2)no1 ZINC000014747668 526904629 /nfs/dbraw/zinc/90/46/29/526904629.db2.gz RFPLDZPXMBTXMM-GOSISDBHSA-N 0 0 458.946 3.929 10 0 JHAERN Cn1c2nnc(SCc3ccc(F)cc3)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000033256826 527127118 /nfs/dbraw/zinc/12/71/18/527127118.db2.gz HRTPHJRVIFGIPX-UHFFFAOYSA-N 0 0 451.527 3.685 10 0 JHAERN O=C1c2ccccc2C(=O)N1C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccc2cccnc21 ZINC000002602303 527131668 /nfs/dbraw/zinc/13/16/68/527131668.db2.gz OIJSQLPEJGODLF-QHCPKHFHSA-N 0 0 483.549 3.819 10 0 JHAERN COc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c(OC)c1 ZINC000020112343 555649931 /nfs/dbraw/zinc/64/99/31/555649931.db2.gz WAKXRDQVCXZHHZ-TZCWUCCASA-N 0 0 453.539 3.842 10 0 JHAERN CCC[C@@]1(C2CCN(C(=O)c3ccc(OC)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O ZINC000012042350 555894782 /nfs/dbraw/zinc/89/47/82/555894782.db2.gz TXXCVBFPAWFOTH-VWLOTQADSA-N 0 0 469.607 3.942 10 0 JHAERN Cc1cccc(-c2ccnc3nc(N4CCN(C(=O)C5=COc6ccc(Cl)cc6C5)CC4)nn32)c1 ZINC000025147445 556186155 /nfs/dbraw/zinc/18/61/55/556186155.db2.gz IMYZVSSZSYRKAC-UHFFFAOYSA-N 0 0 486.963 3.921 10 0 JHAERN CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl ZINC000003925200 562929911 /nfs/dbraw/zinc/92/99/11/562929911.db2.gz OWRXHGAFWZFFCW-UHFFFAOYSA-N 0 0 479.946 3.551 10 0 JHAERN COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O ZINC000019618302 563015191 /nfs/dbraw/zinc/01/51/91/563015191.db2.gz CAWIBULZMYRUKO-UHFFFAOYSA-N 0 0 494.935 3.526 10 0 JHAERN Cc1cc(N2CCOCC2)cc2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000051119024 563204770 /nfs/dbraw/zinc/20/47/70/563204770.db2.gz ZWVZORIKUNOTCS-NRFANRHFSA-N 0 0 479.968 3.862 10 0 JHAERN CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccc(C(F)(F)F)cc1 ZINC000064131768 569616305 /nfs/dbraw/zinc/61/63/05/569616305.db2.gz SBUBCQRPFQFAFQ-MOPGFXCFSA-N 0 0 479.528 3.821 10 0 JHAERN C[C@]12CC(=O)C3=C([C@@H](O)C[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@]1(C)C(=O)C[C@@H]2[C@]1(C)CCC(=O)O1 ZINC000033831370 569635873 /nfs/dbraw/zinc/63/58/73/569635873.db2.gz NEYFZTSOEPMHGQ-YSROOBRHSA-N 0 0 456.579 3.729 10 0 JHAERN O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1 ZINC000034884123 569668835 /nfs/dbraw/zinc/66/88/35/569668835.db2.gz NLSSUSRERAMBTA-UHFFFAOYSA-N 0 0 487.560 3.596 10 0 in-vitro JHAERN CNc1cccc(NC(=O)N[C@H]2N=C(c3ccccn3)c3ccccc3N[C@H]2[C@H]2OCC(C)(C)C2=O)c1 ZINC000095496215 569725350 /nfs/dbraw/zinc/72/53/50/569725350.db2.gz AIDKCJSPJCMONQ-BFLUCZKCSA-N 0 0 498.587 3.897 10 0 JHAERN COc1ccc(-c2ncc(C(=O)NCc3ccccn3)c(Oc3ccc4c(c3)OCO4)n2)cc1 ZINC000095547443 569727289 /nfs/dbraw/zinc/72/72/89/569727289.db2.gz CLVZORATXJMJNB-UHFFFAOYSA-N 0 0 456.458 3.998 10 0 JHAERN CC(C)C[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O)C(=O)Nc1ccc(F)cc1 ZINC000037577832 569796212 /nfs/dbraw/zinc/79/62/12/569796212.db2.gz QSDTUWGMBLNWJQ-QFIPXVFZSA-N 0 0 491.567 3.852 10 0 JHAERN COCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2 ZINC000037602611 569797589 /nfs/dbraw/zinc/79/75/89/569797589.db2.gz CFWHFRIMQSBLAM-GAJHUEQPSA-N 0 0 456.558 3.876 10 0 JHAERN COc1ccc(C(=O)N[C@H]2CCN3C(=O)c4cc(-c5ccc(OC)cc5)ccc4NC(=O)[C@@H]3C2)cc1 ZINC000015709350 291513361 /nfs/dbraw/zinc/51/33/61/291513361.db2.gz UWPWQDZXRVJCNI-CPJSRVTESA-N 0 0 485.540 3.726 10 0 JHAERN CCOc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OCC ZINC000002952492 194178129 /nfs/dbraw/zinc/17/81/29/194178129.db2.gz BMYHDZDBGUWUSL-UHFFFAOYSA-N 0 0 477.561 3.583 10 0 JHAERN COc1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003303073 194273785 /nfs/dbraw/zinc/27/37/85/194273785.db2.gz GXHHDHZWOTUDJH-UHFFFAOYSA-N 0 0 457.515 3.773 10 0 JHAERN CCN(CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2)c1cccc(C)c1 ZINC000003662167 194355681 /nfs/dbraw/zinc/35/56/81/194355681.db2.gz PBVVYPMLGXEKNZ-UHFFFAOYSA-N 0 0 494.455 3.861 10 0 JHAERN CC(=O)OCO[C@@H](c1ccc2ccccc2c1)P(=O)(OCOC(C)=O)OCOC(C)=O ZINC000003872816 194365787 /nfs/dbraw/zinc/36/57/87/194365787.db2.gz UQODAZKXEREJLZ-HXUWFJFHSA-N 0 0 454.368 3.643 10 0 in-vitro JHAERN Cc1cc2[nH]c(=O)oc2cc1C(=O)CCN1CCN(C(=O)OCc2ccc(Cl)cc2)CC1 ZINC000059263699 195396558 /nfs/dbraw/zinc/39/65/58/195396558.db2.gz HZXHYIJPCBOXIX-UHFFFAOYSA-N 0 0 457.914 3.610 10 0 JHAERN Cc1ccc(C)c(Cc2c(C)nc(CC(C)C)nc2N2CCN(C(=O)[C@H]3CCOC3)CC2)c1 ZINC000096316979 130059939 /nfs/dbraw/zinc/05/99/39/130059939.db2.gz UDELSJBFLGQUDE-QFIPXVFZSA-N 0 0 450.627 3.876 10 0 JHAERN Cc1sc(I)c(I)c1I ZINC000096333717 130071931 /nfs/dbraw/zinc/07/19/31/130071931.db2.gz NQBCKNJUFIORRR-UHFFFAOYSA-N 0 0 475.858 3.870 10 0 JHAERN CCOCCC[N@H+](C)C1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000096399428 130077151 /nfs/dbraw/zinc/07/71/51/130077151.db2.gz XUOSHGCAWGKSEY-UHFFFAOYSA-N 0 0 454.571 3.668 10 0 JHAERN CC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCO[C@H](COCc2ccc(F)cc2Cl)C1 ZINC000022639859 519309982 /nfs/dbraw/zinc/30/99/82/519309982.db2.gz YLDZBTROHRGEEC-FQEVSTJZSA-N 0 0 478.948 3.928 10 0 JHAERN CC(C)Cn1c2nnc(SCC(=O)c3ccc(F)cc3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256668 519491204 /nfs/dbraw/zinc/49/12/04/519491204.db2.gz IBLQBNVOZJSIDG-UHFFFAOYSA-N 0 0 495.580 3.953 10 0 JHAERN CC(C)Cn1cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c(=O)c(C(=O)N2CCCCC2)c1 ZINC000014985911 519499673 /nfs/dbraw/zinc/49/96/73/519499673.db2.gz VORLVYGJENESLW-FQEVSTJZSA-N 0 0 464.488 3.559 10 0 JHAERN CN1C(=O)C[C@@](CC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)(c2ccccc2F)C1=O ZINC000014880499 523703757 /nfs/dbraw/zinc/70/37/57/523703757.db2.gz FNUZYPKBZJXELT-XMMPIXPASA-N 0 0 458.917 3.566 10 0 JHAERN COC(=O)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C ZINC000020368271 523826666 /nfs/dbraw/zinc/82/66/66/523826666.db2.gz PEIZIBNZWUWKPI-INIZCTEOSA-N 0 0 475.422 3.748 10 0 JHAERN COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)c3ccncc3)C[C@H]1C(=O)N2 ZINC000004222213 524190345 /nfs/dbraw/zinc/19/03/45/524190345.db2.gz IUZKLPVACRSBCN-AVRDEDQJSA-N 0 0 490.947 3.766 10 0 biogenic JHAERN Cc1cc(C)n(C[C@@H](O)Cn2c(C)c(C)c3cc(CN4C(=O)c5ccccc5C4=O)ccc32)n1 ZINC000045944673 524531784 /nfs/dbraw/zinc/53/17/84/524531784.db2.gz HLZOQNVDIIRKDK-NRFANRHFSA-N 0 0 456.546 3.929 10 0 JHAERN COc1ccccc1Nc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccncc2)cs1 ZINC000037437863 524651322 /nfs/dbraw/zinc/65/13/22/524651322.db2.gz FLTPYQHAXBLGFU-OAQYLSRUSA-N 0 0 487.585 3.948 10 0 JHAERN COc1ccc([C@H]2[C@H](C(=O)N3CCC[C@@H](C)C3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000020112879 525434660 /nfs/dbraw/zinc/43/46/60/525434660.db2.gz VXHMIKBXIWUMIW-VILGCMSXSA-N 0 0 452.551 3.881 10 0 JHAERN COc1ccc([C@]2(CC(=O)N(C)Cc3ccc4nccnc4c3)CC(=O)N(CCC(C)C)C2=O)cc1 ZINC000014964685 525446216 /nfs/dbraw/zinc/44/62/16/525446216.db2.gz SXWZMUSCXGGHGE-NDEPHWFRSA-N 0 0 488.588 3.730 10 0 JHAERN CC(C)N(CC(=O)Nc1nc(CC(=O)NC2CC2)cs1)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000000698201 553760540 /nfs/dbraw/zinc/76/05/40/553760540.db2.gz TWKXYYWCLAHQRU-UHFFFAOYSA-N 0 0 469.394 3.760 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)Nc1ccc(F)cc1 ZINC000009831295 555533162 /nfs/dbraw/zinc/53/31/62/555533162.db2.gz YNIQAEVYWWSZEE-UHFFFAOYSA-N 0 0 459.456 3.942 10 0 JHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc(Cl)cc2)C[C@H]1C ZINC000020114125 555651879 /nfs/dbraw/zinc/65/18/79/555651879.db2.gz RCZDLGXWINSJRO-LLVKDONJSA-N 0 0 457.777 3.879 10 0 JHAERN COc1cccc(N2CCN(C(=O)[C@H](Cc3ccccc3)N3Cc4ccccc4C3=O)CC2)c1 ZINC000020531166 555798724 /nfs/dbraw/zinc/79/87/24/555798724.db2.gz OVYYNTHLYSVWRG-SANMLTNESA-N 0 0 455.558 3.611 10 0 JHAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCCCC1)CN(C(=O)C1CCCC1)CC2 ZINC000011816143 555830786 /nfs/dbraw/zinc/83/07/86/555830786.db2.gz VJWCDGOPKMZZFX-UHFFFAOYSA-N 0 0 468.641 3.564 10 0 JHAERN CC[C@@H]1c2cccn2CCN1C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O ZINC000011872423 555847542 /nfs/dbraw/zinc/84/75/42/555847542.db2.gz KGBPXYURJMJGNP-QFQXNSOFSA-N 0 0 451.542 3.950 10 0 JHAERN CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](CO)O[C@@H]1OCc1ccccc1 ZINC000022049994 555866279 /nfs/dbraw/zinc/86/62/79/555866279.db2.gz IGXFHSXMXYYAEY-RQKPWJHBSA-N 0 0 491.584 3.596 10 0 in-vitro JHAERN CC(=O)c1c(C)[nH]c(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c1C ZINC000012568871 556069977 /nfs/dbraw/zinc/06/99/77/556069977.db2.gz HNOTVSOWIHGAGE-UHFFFAOYSA-N 0 0 477.590 3.548 10 0 JHAERN CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(F)cc2)n1CC)c1ccc(F)cc1 ZINC000006878246 562938395 /nfs/dbraw/zinc/93/83/95/562938395.db2.gz LAONCXNYXCZMKM-UHFFFAOYSA-N 0 0 489.548 3.877 10 0 JHAERN CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1 ZINC000009487371 562956282 /nfs/dbraw/zinc/95/62/82/562956282.db2.gz VHXLYSPNHBSQTM-UHFFFAOYSA-N 0 0 472.133 3.894 10 0 JHAERN CC(=O)c1ccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)c(F)c1 ZINC000013118108 562961337 /nfs/dbraw/zinc/96/13/37/562961337.db2.gz AZDJEPAPELAHLY-UHFFFAOYSA-N 0 0 495.576 3.992 10 0 JHAERN O=C1NC(=O)[C@@]2(N1)C(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ncc(Br)cc12 ZINC000013896718 563004403 /nfs/dbraw/zinc/00/44/03/563004403.db2.gz MEGQKDLYZJPTTR-MRXNPFEDSA-N 0 0 456.083 3.573 10 0 JHAERN C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(/C)C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028368647 563062224 /nfs/dbraw/zinc/06/22/24/563062224.db2.gz CNTMOLDWXSVYKD-ZUOPOVGWSA-N 0 0 473.658 3.597 10 0 in-vitro JHAERN O=C(Cc1ccc(F)cc1)N1CCc2[nH]nc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C1 ZINC000034809816 569661276 /nfs/dbraw/zinc/66/12/76/569661276.db2.gz MLINOQPXBKCHSO-UHFFFAOYSA-N 0 0 460.553 3.771 10 0 JHAERN O=C(N[C@@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)OCO2)c1csc(COc2ccccc2)n1 ZINC000034905145 569670285 /nfs/dbraw/zinc/67/02/85/569670285.db2.gz RDIOWEPCMBWKNM-RBUKOAKNSA-N 0 0 479.558 3.922 10 0 JHAERN O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21)Nc1ccccc1F ZINC000035446045 569695818 /nfs/dbraw/zinc/69/58/18/569695818.db2.gz MNUVIURCABOXHH-QFIPXVFZSA-N 0 0 464.541 3.796 10 0 JHAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cnc(-c3ccc(OC)cc3)nc2N2CCCC[C@@H]2C)C1 ZINC000035988092 569743694 /nfs/dbraw/zinc/74/36/94/569743694.db2.gz JRBRQIAWWLQMSW-ICSRJNTNSA-N 0 0 466.582 3.946 10 0 JHAERN CC(=O)Nc1ccc(NC(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036311988 569759847 /nfs/dbraw/zinc/75/98/47/569759847.db2.gz HHCHQGRDIRKSGH-VWLOTQADSA-N 0 0 462.594 3.909 10 0 JHAERN COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000001001145 194001285 /nfs/dbraw/zinc/00/12/85/194001285.db2.gz CWBWFZODUYYOET-AREMUKBSSA-N 0 0 465.509 3.947 10 0 JHAERN O=C(NN1C(=O)/C(=C2/c3ccccc3N(Cc3ccccc3)C2=O)SC1=S)c1ccncc1 ZINC000001891874 194152712 /nfs/dbraw/zinc/15/27/12/194152712.db2.gz NLUQMCXWEPTESY-FMQUCBEESA-N 0 0 472.551 3.545 10 0 JHAERN O=C1[C@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N12 ZINC000002964412 194183576 /nfs/dbraw/zinc/18/35/76/194183576.db2.gz OQYHXXMXXQYTOX-NRFANRHFSA-N 0 0 465.538 3.829 10 0 JHAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)Nc1cccnc1Cl ZINC000003590493 194340160 /nfs/dbraw/zinc/34/01/60/194340160.db2.gz ZWBZCWHFYJQADS-UHFFFAOYSA-N 0 0 462.922 3.813 10 0 JHAERN COc1ccc(N(C)S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(OC)c1 ZINC000004759123 194395338 /nfs/dbraw/zinc/39/53/38/194395338.db2.gz OQIQNWXQJAGRNM-UHFFFAOYSA-N 0 0 495.395 3.591 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCc1ccco1 ZINC000009831497 194981811 /nfs/dbraw/zinc/98/18/11/194981811.db2.gz XPQAIAFTQFJNQT-UHFFFAOYSA-N 0 0 461.909 3.588 10 0 JHAERN CC(C)OCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl ZINC000009831534 194982087 /nfs/dbraw/zinc/98/20/87/194982087.db2.gz VPXMADMNHJLXIE-UHFFFAOYSA-N 0 0 481.984 3.610 10 0 JHAERN COc1cccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)c1 ZINC000009831367 194981574 /nfs/dbraw/zinc/98/15/74/194981574.db2.gz KPOZMMIJBGYSBS-UHFFFAOYSA-N 0 0 481.556 3.545 10 0 JHAERN Cc1ccc(CN2C(=O)CN(CC(=O)N[C@@H]3CCCC[C@H]3C)C(=O)[C@@H]2c2ccccc2F)cc1 ZINC000020679997 195203791 /nfs/dbraw/zinc/20/37/91/195203791.db2.gz HDEHAHWDCYMLTC-RTGAMMJTSA-N 0 0 465.569 3.741 10 0 JHAERN O=C(NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1[nH]nc2c1CCc1ccccc1-2 ZINC000021018300 195267189 /nfs/dbraw/zinc/26/71/89/195267189.db2.gz JHHDJMOXJZGBTP-UHFFFAOYSA-N 0 0 469.511 3.746 10 0 JHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3cccs3)c21 ZINC000021150884 195282721 /nfs/dbraw/zinc/28/27/21/195282721.db2.gz YLCZJJOWLCEZMJ-HNNXBMFYSA-N 0 0 455.399 3.945 10 0 JHAERN O=C(CCN1CCN(C(=O)OCc2ccc(Cl)c(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1 ZINC000059263705 195396523 /nfs/dbraw/zinc/39/65/23/195396523.db2.gz VDVHVSXXMAAGKZ-UHFFFAOYSA-N 0 0 478.332 3.955 10 0 JHAERN CC(C)n1cc(C(=O)NCc2ccc(-n3cccn3)cc2)c(=O)c(C(=O)N[C@@H](C)c2ccco2)c1 ZINC000014981925 519941804 /nfs/dbraw/zinc/94/18/04/519941804.db2.gz HMKXNRADQBBATF-SFHVURJKSA-N 0 0 473.533 3.629 10 0 JHAERN CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1 ZINC000008912824 520929915 /nfs/dbraw/zinc/92/99/15/520929915.db2.gz CVBBOOVCNIYTSU-HNNXBMFYSA-N 0 0 485.585 3.937 10 0 JHAERN CCCCn1c2nnc(SC[C@@H]3CN(Cc4ccccc4)CCO3)n2c2ccccc2c1=O ZINC000012514644 521379996 /nfs/dbraw/zinc/37/99/96/521379996.db2.gz IGJKFMQVAXHPPC-FQEVSTJZSA-N 0 0 463.607 3.837 10 0 JHAERN CCCN1C(=O)c2c(C(=O)Nc3ccc(C)cc3Cl)ncn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000064953658 521702171 /nfs/dbraw/zinc/70/21/71/521702171.db2.gz AEZVOSSBGCKXOG-DEOSSOPVSA-N 0 0 471.989 3.781 10 0 JHAERN CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc(F)c(Cl)c1)C2 ZINC000014743300 523613355 /nfs/dbraw/zinc/61/33/55/523613355.db2.gz IYLDEWVAWHUHEK-UHFFFAOYSA-N 0 0 495.986 3.856 10 0 JHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)CN1Cc1cccc2ccccc21 ZINC000014991008 523763625 /nfs/dbraw/zinc/76/36/25/523763625.db2.gz CEYXCHWFNBWPNR-BWKNWUBXSA-N 0 0 454.530 3.571 10 0 JHAERN COc1ccc(CNC(=O)c2ccc3c(=O)[nH]c4c(-c5cccc(C)c5)nnn4c3c2)c(OC)c1 ZINC000021867865 524066841 /nfs/dbraw/zinc/06/68/41/524066841.db2.gz ZTTDMFMNSPALRC-UHFFFAOYSA-N 0 0 469.501 3.906 10 0 JHAERN Cc1cccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)N4CCN(c5ccccc5)CC4)cc23)c1 ZINC000021867155 524127910 /nfs/dbraw/zinc/12/79/10/524127910.db2.gz ROBGVWMNWUWFKY-UHFFFAOYSA-N 0 0 464.529 3.921 10 0 JHAERN C[C@@H]1CCC[C@@H](NC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc32)[C@@H]1C ZINC000008662134 524312080 /nfs/dbraw/zinc/31/20/80/524312080.db2.gz CRISQOXIFWSOCC-KYFSNAEOSA-N 0 0 459.612 3.646 10 0 JHAERN Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NCc3ccc(C)cc3)c2=O)o1 ZINC000014984164 524565585 /nfs/dbraw/zinc/56/55/85/524565585.db2.gz JWZZDVWOZDQRSR-UHFFFAOYSA-N 0 0 484.556 3.556 10 0 JHAERN Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036210861 525057595 /nfs/dbraw/zinc/05/75/95/525057595.db2.gz FETUNKCHCOPOGW-HSZRJFAPSA-N 0 0 467.997 3.922 10 0 JHAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc21 ZINC000008662133 525646108 /nfs/dbraw/zinc/64/61/08/525646108.db2.gz CRISQOXIFWSOCC-OPOADAIRSA-N 0 0 459.612 3.646 10 0 JHAERN O=C([O-])c1cc(NC(=O)c2ccc(Cl)cc2)cnc1N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000064978866 526351037 /nfs/dbraw/zinc/35/10/37/526351037.db2.gz NEESNVKTYSODDC-UHFFFAOYSA-N 0 0 472.973 3.624 10 0 JHAERN Cc1nc(C(=O)N2CCC([C@@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)cs1 ZINC000014882538 526638319 /nfs/dbraw/zinc/63/83/19/526638319.db2.gz MTPHVWPSNCQGOM-HSZRJFAPSA-N 0 0 465.623 3.579 10 0 JHAERN Cc1onc(-c2ccccc2)c1C(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccncc2)C1 ZINC000014749813 526846401 /nfs/dbraw/zinc/84/64/01/526846401.db2.gz IKEWBGMBVZQDOO-UHFFFAOYSA-N 0 0 496.571 3.724 10 0 JHAERN O=C(N[C@@H](C(=O)N1CCCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 ZINC000036208654 526852870 /nfs/dbraw/zinc/85/28/70/526852870.db2.gz OXZAYGVPZIVRMZ-HSZRJFAPSA-N 0 0 469.532 3.628 10 0 JHAERN NC(=O)c1cncc(-c2cccc3c2O[C@@H](CNC(=O)c2ccc4[nH]c5c(c4c2)CCCC5)C3)c1 ZINC000014882911 527097676 /nfs/dbraw/zinc/09/76/76/527097676.db2.gz RZQVXDBKOKBQIG-HXUWFJFHSA-N 0 0 466.541 3.941 10 0 JHAERN O=C(Nc1ccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2C(=O)NC[C@@H]2CCCO2)cc1)c1ccco1 ZINC000036215857 527258998 /nfs/dbraw/zinc/25/89/98/527258998.db2.gz FYNVWJXJGXTQRQ-QTJGBDASSA-N 0 0 489.528 3.889 10 0 JHAERN Cc1nc(C)c(C(=O)N[C@H]2CCN3C(=O)c4cc(-c5ccccc5F)ccc4NC(=O)[C@H]23)s1 ZINC000003839516 554470929 /nfs/dbraw/zinc/47/09/29/554470929.db2.gz ATIOZJUOFAAWLJ-PMACEKPBSA-N 0 0 464.522 3.531 10 0 biogenic JHAERN COc1cc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc(OC)c1OC ZINC000009252098 555027038 /nfs/dbraw/zinc/02/70/38/555027038.db2.gz FBMAOMSOAZYWIF-UHFFFAOYSA-N 0 0 460.465 3.924 10 0 JHAERN C[C@H]1CCCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1 ZINC000009559577 555354992 /nfs/dbraw/zinc/35/49/92/555354992.db2.gz MHBFPZZVOZDJEJ-GOEBONIOSA-N 0 0 471.442 3.801 10 0 JHAERN COc1cccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)c1 ZINC000009831403 555533765 /nfs/dbraw/zinc/53/37/65/555533765.db2.gz ZCVPHHQNCFJZBG-UHFFFAOYSA-N 0 0 467.529 3.981 10 0 JHAERN COc1cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Oc1nnnn1-c1ccccc1 ZINC000013729733 555602915 /nfs/dbraw/zinc/60/29/15/555602915.db2.gz KNXSEIOONLLQDC-QFIPXVFZSA-N 0 0 484.516 3.730 10 0 JHAERN O=C(Cn1cc(F)c(=O)n(CC(=O)Nc2ccc3ccccc3c2)c1=O)Nc1ccc2ccccc2c1 ZINC000020534109 555805790 /nfs/dbraw/zinc/80/57/90/555805790.db2.gz QBUQVTUGHQFBHM-UHFFFAOYSA-N 0 0 496.498 3.733 10 0 JHAERN CC[C@@H]1c2cccn2CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O ZINC000011872419 555847499 /nfs/dbraw/zinc/84/74/99/555847499.db2.gz KGBPXYURJMJGNP-RLWLMLJZSA-N 0 0 451.542 3.950 10 0 JHAERN Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1noc3c1CCCC3)C2 ZINC000012049645 555895622 /nfs/dbraw/zinc/89/56/22/555895622.db2.gz KDMJTZXFHMKWIC-CMDGGOBGSA-N 0 0 462.575 3.846 10 0 JHAERN CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c1cccnc1)COC(=O)c1cccnc1 ZINC000003812859 562928826 /nfs/dbraw/zinc/92/88/26/562928826.db2.gz BFYRHDVAEJIBON-UHFFFAOYSA-N 0 0 498.919 3.913 10 0 in-man JHAERN COc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2NC(=O)c2ccc(N(C)C)cc2)cc1 ZINC000013557990 562974197 /nfs/dbraw/zinc/97/41/97/562974197.db2.gz XUWWHXCURAQQJE-UHFFFAOYSA-N 0 0 482.562 3.637 10 0 JHAERN NS(=O)(=O)c1ccc(CNc2ccc3ncc(-c4ccc(OC(F)(F)F)cc4)n3n2)cc1 ZINC000045202989 563179131 /nfs/dbraw/zinc/17/91/31/563179131.db2.gz VANWJDXKGJURKG-UHFFFAOYSA-N 0 0 463.441 3.554 10 0 JHAERN Cc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@@H](C)C(F)(F)F)CC2)cc1 ZINC000053298448 563205718 /nfs/dbraw/zinc/20/57/18/563205718.db2.gz YRKJFINZSLAPHA-INIZCTEOSA-N 0 0 470.513 3.691 10 0 JHAERN COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)c1ccsc1 ZINC000064066860 569616154 /nfs/dbraw/zinc/61/61/54/569616154.db2.gz SLMKAQNNWDAXNF-UHFFFAOYSA-N 0 0 457.537 3.720 10 0 JHAERN CN1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(C(=O)OCc2ccccc2)CC3)CC1 ZINC000034676660 569641525 /nfs/dbraw/zinc/64/15/25/569641525.db2.gz GHZPARCVEYDWGO-UHFFFAOYSA-N 0 0 477.540 3.855 10 0 JHAERN O=C(NCc1ccco1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000036251620 569758500 /nfs/dbraw/zinc/75/85/00/569758500.db2.gz GEDAICHKAULVOX-OAQYLSRUSA-N 0 0 463.500 3.931 10 0 JHAERN CCC[C@H](C)c1nc2c(c(C)nn2-c2ccc(F)cc2)c(N2CCCN(C(=O)COC)CC2)n1 ZINC000037377963 569784482 /nfs/dbraw/zinc/78/44/82/569784482.db2.gz QUCBZGAIRNGSJH-KRWDZBQOSA-N 0 0 468.577 3.852 10 0 JHAERN COCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2 ZINC000037602609 569797607 /nfs/dbraw/zinc/79/76/07/569797607.db2.gz CFWHFRIMQSBLAM-SBUREZEXSA-N 0 0 456.558 3.876 10 0 JHAERN O[C@H](c1nc2cc(Br)ccc2[nH]1)[C@@H](O)c1nc2cc(Br)ccc2[nH]1 ZINC000048523223 569846076 /nfs/dbraw/zinc/84/60/76/569846076.db2.gz TWBMVNCWFVTKTP-OKILXGFUSA-N 0 0 452.106 3.731 10 0 JHAERN CN1OC[C@H](S(=O)(=O)NCCc2ccccc2)[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000105049291 569852566 /nfs/dbraw/zinc/85/25/66/569852566.db2.gz JSALALJHNGLYLK-DQEYMECFSA-N 0 0 452.576 3.714 10 0 JHAERN CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 ZINC000248240459 570076598 /nfs/dbraw/zinc/07/65/98/570076598.db2.gz AYIQTEGLGSNULP-DXBVXKBHSA-N 0 0 499.560 3.957 10 0 JHAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCc4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000009831281 194981256 /nfs/dbraw/zinc/98/12/56/194981256.db2.gz BWHFAFSLZJPYDA-UHFFFAOYSA-N 0 0 451.530 3.650 10 0 JHAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)NC4CCCC4)ccc2c(=O)n3CC(C)C)cc1 ZINC000035481561 519319403 /nfs/dbraw/zinc/31/94/03/519319403.db2.gz GPIXYVFOAOVTPT-UHFFFAOYSA-N 0 0 485.588 3.831 10 0 JHAERN CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O ZINC000014981338 519718287 /nfs/dbraw/zinc/71/82/87/519718287.db2.gz MCVYGWGEBSEISE-UHFFFAOYSA-N 0 0 479.964 3.723 10 0 JHAERN CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1=O ZINC000012219234 519742283 /nfs/dbraw/zinc/74/22/83/519742283.db2.gz QVTKRSITRYTKKV-GOSISDBHSA-N 0 0 463.582 3.711 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000033508301 520484076 /nfs/dbraw/zinc/48/40/76/520484076.db2.gz QLJPVJBAJDUKAZ-LYRGBEMXSA-N 0 0 490.581 3.650 10 0 JHAERN CCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000002459388 521374801 /nfs/dbraw/zinc/37/48/01/521374801.db2.gz MHTWFPVMGLKARV-AWEZNQCLSA-N 0 0 451.386 3.957 10 0 JHAERN COC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000022752766 522871417 /nfs/dbraw/zinc/87/14/17/522871417.db2.gz DTHGZTGNNRGWHX-BJJGPXNVSA-N 0 0 493.972 3.552 10 0 JHAERN COC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000022752770 522871447 /nfs/dbraw/zinc/87/14/47/522871447.db2.gz DTHGZTGNNRGWHX-IOKRJLGCSA-N 0 0 493.972 3.552 10 0 JHAERN COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(OC)cc3)=CC(=O)N2[C@@H]1c1ccc(OC)cc1 ZINC000002729314 522871940 /nfs/dbraw/zinc/87/19/40/522871940.db2.gz JZBOOOUMMQZKRG-JOCHJYFZSA-N 0 0 493.541 3.660 10 0 JHAERN COc1ccc(-c2ccnc(-n3ncc(C(=O)NCCc4ccccn4)c3C3CC3)n2)cc1F ZINC000014995028 523138090 /nfs/dbraw/zinc/13/80/90/523138090.db2.gz DWGGUHONVZVEBE-UHFFFAOYSA-N 0 0 458.497 3.722 10 0 JHAERN COCCCN1C(=O)/C(=C/c2cnn(C)c2)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl ZINC000002785127 523271858 /nfs/dbraw/zinc/27/18/58/523271858.db2.gz UKYRFJQPDOPXOU-IUXPMGMMSA-N 0 0 482.393 3.674 10 0 JHAERN COc1ccc(-n2c3nnc(SCC(=O)N4CCc5ccccc5C4)n3c3ccccc3c2=O)cc1 ZINC000008725840 523323473 /nfs/dbraw/zinc/32/34/73/523323473.db2.gz LFLSCKQBOUXAQY-UHFFFAOYSA-N 0 0 497.580 3.719 10 0 JHAERN COc1ccc(CN2C[C@H](OCc3cccnc3)CN(Cc3c(F)ccc(F)c3F)CC2=O)cc1 ZINC000014732831 524042906 /nfs/dbraw/zinc/04/29/06/524042906.db2.gz BKSXONNBBIGCJT-OAQYLSRUSA-N 0 0 485.506 3.937 10 0 JHAERN Cc1nc(C(=O)N2CCC([C@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)cs1 ZINC000014882537 526638839 /nfs/dbraw/zinc/63/88/39/526638839.db2.gz MTPHVWPSNCQGOM-QHCPKHFHSA-N 0 0 465.623 3.579 10 0 JHAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCc1ccccc1 ZINC000033254990 527090594 /nfs/dbraw/zinc/09/05/94/527090594.db2.gz XTSQGNYIPQIRFC-UHFFFAOYSA-N 0 0 473.533 3.640 10 0 JHAERN O=C(Nc1ccccc1C(F)(F)F)N1CCC(N2CCN(Cc3cccc(F)c3)C(=O)C2=O)CC1 ZINC000064979122 527410709 /nfs/dbraw/zinc/41/07/09/527410709.db2.gz HOBIVRRBTATNRL-UHFFFAOYSA-N 0 0 492.473 3.712 10 0 JHAERN O=C(CN1c2ccccc2S(=O)(=O)[C@H](c2ccccc2)CC1=O)NCc1ccccc1Cl ZINC000008931905 554826333 /nfs/dbraw/zinc/82/63/33/554826333.db2.gz LVWUZNSTNHMDFW-QFIPXVFZSA-N 0 0 468.962 3.908 10 0 JHAERN C[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)s1 ZINC000009559578 555355135 /nfs/dbraw/zinc/35/51/35/555355135.db2.gz MHBFPZZVOZDJEJ-ZBFHGGJFSA-N 0 0 471.442 3.801 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)c21 ZINC000009841355 555544326 /nfs/dbraw/zinc/54/43/26/555544326.db2.gz VSINRPDNYXEFLI-UHFFFAOYSA-N 0 0 497.455 3.919 10 0 JHAERN COc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(OC)c1 ZINC000020112336 555649669 /nfs/dbraw/zinc/64/96/69/555649669.db2.gz WAKXRDQVCXZHHZ-FTLDSAQQSA-N 0 0 453.539 3.842 10 0 JHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc(Cl)cc2)C[C@@H]1C ZINC000020114127 555651761 /nfs/dbraw/zinc/65/17/61/555651761.db2.gz RCZDLGXWINSJRO-NSHDSACASA-N 0 0 457.777 3.879 10 0 JHAERN CCCN(CCC)C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000020156308 555676206 /nfs/dbraw/zinc/67/62/06/555676206.db2.gz WFLRZAVVCAWBSN-UHFFFAOYSA-N 0 0 485.444 3.561 10 0 JHAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(OC)c(Cl)c2)cc1 ZINC000020248544 555742828 /nfs/dbraw/zinc/74/28/28/555742828.db2.gz SZJACGPNKPRYMC-UHFFFAOYSA-N 0 0 450.004 3.888 10 0 JHAERN Cc1c(C(=O)NCC(C)(C)CO)sc2ncnc(NCC3(c4ccccc4)CCOCC3)c12 ZINC000012157289 555929042 /nfs/dbraw/zinc/92/90/42/555929042.db2.gz YLIXOOFJTRNHOJ-UHFFFAOYSA-N 0 0 468.623 3.908 10 0 JHAERN COc1ccc(C[C@H](NC(=O)c2cccc(C)c2)C(=O)NCCNc2ccc(OC)cc2)cc1 ZINC000014971346 563009745 /nfs/dbraw/zinc/00/97/45/563009745.db2.gz KPXJFFDIIQKISF-VWLOTQADSA-N 0 0 461.562 3.582 10 0 JHAERN COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc(C)ns2)c1 ZINC000035935893 563121364 /nfs/dbraw/zinc/12/13/64/563121364.db2.gz NXWJQVBBXSGVOG-ZDUSSCGKSA-N 0 0 477.564 3.708 10 0 JHAERN Cc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3O[C@H](C)C(F)(F)F)CC2)cc1 ZINC000053298449 563205741 /nfs/dbraw/zinc/20/57/41/563205741.db2.gz YRKJFINZSLAPHA-MRXNPFEDSA-N 0 0 470.513 3.691 10 0 JHAERN Nc1cc2c(O)c(c1)Cc1cc(N)cc(c1O)Cc1cc(N)cc(c1O)Cc1cc(N)cc(c1O)C2 ZINC000059257814 569602428 /nfs/dbraw/zinc/60/24/28/569602428.db2.gz ZRMRKCPBTJROQJ-UHFFFAOYSA-N 0 0 484.556 3.514 10 0 JHAERN CCc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCN3CCOCC3)c2)cc1 ZINC000033339261 569624909 /nfs/dbraw/zinc/62/49/09/569624909.db2.gz REQNJMPOKHJKSE-UHFFFAOYSA-N 0 0 465.598 3.555 10 0 JHAERN COc1ccccc1CCNC(=O)[C@@H]1C[C@H](c2ccc(OC)c(OC)c2)CN(C(=O)NC(C)C)C1 ZINC000034733049 569653447 /nfs/dbraw/zinc/65/34/47/569653447.db2.gz ABMWFTGIWMVBRC-FCHUYYIVSA-N 0 0 483.609 3.595 10 0 JHAERN CN(C)c1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000035729139 569708921 /nfs/dbraw/zinc/70/89/21/569708921.db2.gz SKIXKKJFBHUHFG-SFHVURJKSA-N 0 0 492.026 3.716 10 0 JHAERN O=C(NCCc1cccs1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@H]12 ZINC000035907852 569723519 /nfs/dbraw/zinc/72/35/19/569723519.db2.gz CUWVSWMLMRKEIN-PZJWPPBQSA-N 0 0 487.551 3.783 10 0 JHAERN O=C(NCC1CC1)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036042116 569753933 /nfs/dbraw/zinc/75/39/33/569753933.db2.gz MACYGEMQWNIRBQ-RBUKOAKNSA-N 0 0 460.452 3.816 10 0 JHAERN Cc1cn(Cc2cccc(C(=O)NC[C@H]3CCCO3)c2)/c(=N/C(=O)c2ccc(F)cc2)s1 ZINC000037437605 569790329 /nfs/dbraw/zinc/79/03/29/569790329.db2.gz FVTOKVUHRGRYQZ-LQUAGZSJSA-N 0 0 453.539 3.695 10 0 JHAERN CCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000245189525 570054700 /nfs/dbraw/zinc/05/47/00/570054700.db2.gz NIEBAUGJPHSRJM-BXVFBKBWSA-N 0 0 483.561 3.649 10 0 JHAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc(Cl)cc3)c21 ZINC000004759100 194395447 /nfs/dbraw/zinc/39/54/47/194395447.db2.gz AWGXSIPIXSAZOH-UHFFFAOYSA-N 0 0 469.788 3.880 10 0 JHAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)N1CCC(c2ccccc2)=N1 ZINC000009703487 194901136 /nfs/dbraw/zinc/90/11/36/194901136.db2.gz WTPUCWYFNVOAJT-UHFFFAOYSA-N 0 0 480.553 3.762 10 0 JHAERN CC1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)CC1 ZINC000009831537 194981978 /nfs/dbraw/zinc/98/19/78/194981978.db2.gz XGQQSOZFUAKLHF-UHFFFAOYSA-N 0 0 463.969 3.937 10 0 JHAERN CC(C)Cn1c2nnc(CCC(=O)NCCc3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000009968904 195041907 /nfs/dbraw/zinc/04/19/07/195041907.db2.gz XCSUUAKEBSWIJQ-UHFFFAOYSA-N 0 0 451.958 3.645 10 0 JHAERN CCOc1ccccc1-n1c(=O)c2ccccc2nc1S[C@@H](C)C(=O)NC[C@H]1CCCO1 ZINC000021352449 195296796 /nfs/dbraw/zinc/29/67/96/195296796.db2.gz LIANAJXFNCNQCU-DLBZAZTESA-N 0 0 453.564 3.560 10 0 JHAERN CCCCn1c(=O)c2sccc2nc1SCC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000057478663 195344069 /nfs/dbraw/zinc/34/40/69/195344069.db2.gz JDQNRBMLNNXZOR-UHFFFAOYSA-N 0 0 456.637 3.695 10 0 JHAERN CC(C)(C)OC(=O)Nc1cc(I)c(N)c(I)c1 ZINC000089194942 518839583 /nfs/dbraw/zinc/83/95/83/518839583.db2.gz DEELTJVFMZZPKO-UHFFFAOYSA-N 0 0 460.053 3.825 10 0 JHAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)N[C@H](C)CC)ccc2c(=O)n3CC(C)C)cc1 ZINC000035481553 519318396 /nfs/dbraw/zinc/31/83/96/519318396.db2.gz HFZXSGBKDPOPNJ-GOSISDBHSA-N 0 0 473.577 3.687 10 0 JHAERN CC(C)Cn1cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c(=O)c(C(=O)N2CCCCC2)c1 ZINC000014985913 519499141 /nfs/dbraw/zinc/49/91/41/519499141.db2.gz VORLVYGJENESLW-HXUWFJFHSA-N 0 0 464.488 3.559 10 0 JHAERN CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)Cc2nnc(-c3ccccc3)o2)c1=O ZINC000014962284 519718584 /nfs/dbraw/zinc/71/85/84/519718584.db2.gz BMGYFBITOFJSID-UHFFFAOYSA-N 0 0 491.592 3.889 10 0 JHAERN CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3[nH]1)CC2 ZINC000014750792 519719595 /nfs/dbraw/zinc/71/95/95/519719595.db2.gz WANRARSDWKQJTJ-UHFFFAOYSA-N 0 0 471.605 3.985 10 0 JHAERN CC(C)CNC(=O)[C@H](NC(=O)c1ccccc1F)C1CCN(C(=O)CCc2ccccc2)CC1 ZINC000036208351 519741004 /nfs/dbraw/zinc/74/10/04/519741004.db2.gz SVNGQXOUVWJDLR-RUZDIDTESA-N 0 0 467.585 3.568 10 0 JHAERN CC(C)CNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)c2)C1 ZINC000021710719 519741124 /nfs/dbraw/zinc/74/11/24/519741124.db2.gz XREPBHWTSZLWAZ-QHCPKHFHSA-N 0 0 497.661 3.991 10 0 JHAERN CCCCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccco1 ZINC000036083263 520440183 /nfs/dbraw/zinc/44/01/83/520440183.db2.gz FHCOOUFPDAUFME-UHFFFAOYSA-N 0 0 479.556 3.857 10 0 JHAERN CCCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000034107060 520856674 /nfs/dbraw/zinc/85/66/74/520856674.db2.gz VZTVDZJZDOJXBD-FVIVVMBBSA-N 0 0 492.597 3.596 10 0 JHAERN CCCn1c2nnc(SCC(=O)Nc3cccc(OC)c3)n2c2cc(Cl)ccc2c1=O ZINC000033255121 521641350 /nfs/dbraw/zinc/64/13/50/521641350.db2.gz LLNVKRHRRJNEPM-UHFFFAOYSA-N 0 0 457.943 3.847 10 0 JHAERN CCN1c2ccc(Nc3ncc(Cl)c(N[C@@H]4[C@H]5C=C[C@H](C5)[C@@H]4C(N)=O)n3)c(OC)c2CCCC1=O ZINC000043204866 521730762 /nfs/dbraw/zinc/73/07/62/521730762.db2.gz GLGNXYJARSMNGJ-VKTIVEEGSA-N 0 0 496.999 3.659 10 0 in-vitro JHAERN COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1Oc1nc(Cl)ncc1F ZINC000035154819 522010297 /nfs/dbraw/zinc/01/02/97/522010297.db2.gz UXKLOFGNRNEOQA-RQZCQDPDSA-N 0 0 454.870 3.840 10 0 JHAERN COc1cc(NC(=O)CSc2nnc3n2c2ccc(F)cc2c(=O)n3CC(C)C)cc(OC)c1 ZINC000033255117 522669883 /nfs/dbraw/zinc/66/98/83/522669883.db2.gz MVAXDPLQCALGEN-UHFFFAOYSA-N 0 0 485.541 3.587 10 0 JHAERN COc1ccc(/C=C/C(=O)N2C[C@@H]3C[C@H]2C(=O)N3c2cc(C)c(Cl)cc2OC)cc1OC ZINC000014962033 523388537 /nfs/dbraw/zinc/38/85/37/523388537.db2.gz HWBCETDFWITKPR-IESGORFISA-N 0 0 456.926 3.704 10 0 JHAERN CCn1ncc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1C ZINC000033547789 523688126 /nfs/dbraw/zinc/68/81/26/523688126.db2.gz FCDOTEYNRFMNGN-LWUPDDLQSA-N 0 0 497.624 3.707 10 0 JHAERN COc1ccc(NC(=O)CSc2nnc3n2c2ccc(F)cc2c(=O)n3CC(C)C)cc1 ZINC000033255108 524515511 /nfs/dbraw/zinc/51/55/11/524515511.db2.gz YZXKYRNWRHEYRK-UHFFFAOYSA-N 0 0 455.515 3.579 10 0 JHAERN COc1ccccc1[C@H]1CN(C(=O)c2ccccc2C)C[C@H]1C(=O)NCc1ccc2c(c1)OCO2 ZINC000036055101 524817152 /nfs/dbraw/zinc/81/71/52/524817152.db2.gz AKVAJTPKCBKATK-DHIUTWEWSA-N 0 0 472.541 3.905 10 0 JHAERN C[C@@]1(C2CCN(C(=O)c3csc4c3CCCC4)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O ZINC000014880816 525823200 /nfs/dbraw/zinc/82/32/00/525823200.db2.gz ZLBDJZKFHFWWMI-MHZLTWQESA-N 0 0 477.630 3.957 10 0 JHAERN COc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)c1 ZINC000020377594 526199668 /nfs/dbraw/zinc/19/96/68/526199668.db2.gz AEIGTAALMGFHKX-QFIPXVFZSA-N 0 0 461.543 3.772 10 0 JHAERN CSc1nccc(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)[C@H]2Cc4ccccc4O2)C3)n1 ZINC000012245052 526221612 /nfs/dbraw/zinc/22/16/12/526221612.db2.gz NFVHRPMHBSKRTA-OXJNMPFZSA-N 0 0 453.951 3.942 10 0 JHAERN O=C(c1ccccc1Cl)N1CCN(c2nccc(-c3ccc(N4CCOCC4)cc3)n2)CC1 ZINC000023430361 526804441 /nfs/dbraw/zinc/80/44/41/526804441.db2.gz CGHZMVLEHJIHNM-UHFFFAOYSA-N 0 0 463.969 3.596 10 0 JHAERN Cc1nc(N2CCC[C@H]2C(=O)N2CC=C(c3ccccc3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012279910 526965697 /nfs/dbraw/zinc/96/56/97/526965697.db2.gz ZFUUSPGPMDPLHA-DEOSSOPVSA-N 0 0 476.602 3.626 10 0 JHAERN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CC=C(c2ccccc2)CC1 ZINC000009269501 555044491 /nfs/dbraw/zinc/04/44/91/555044491.db2.gz TWBLPBWMIYSMQC-VWLOTQADSA-N 0 0 481.618 3.580 10 0 JHAERN Cc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc1 ZINC000009831271 555533100 /nfs/dbraw/zinc/53/31/00/555533100.db2.gz NKSVOVFXBSGLTB-UHFFFAOYSA-N 0 0 465.557 3.692 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCCC[C@@H]3CC)c21 ZINC000009841372 555544306 /nfs/dbraw/zinc/54/43/06/555544306.db2.gz SSTVUMCGDTYNAF-KRWDZBQOSA-N 0 0 485.444 3.703 10 0 JHAERN C[C@H]1CCc2c(sc3ncnc(SCC(=O)N(Cc4ccco4)[C@H]4CCS(=O)(=O)C4)c32)C1 ZINC000011020946 555753371 /nfs/dbraw/zinc/75/33/71/555753371.db2.gz MFANYJDMPOARNA-GJZGRUSLSA-N 0 0 491.660 3.717 10 0 JHAERN C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N(Cc4ccco4)[C@H]4CCS(=O)(=O)C4)c32)C1 ZINC000011020945 555753406 /nfs/dbraw/zinc/75/34/06/555753406.db2.gz MFANYJDMPOARNA-CABCVRRESA-N 0 0 491.660 3.717 10 0 JHAERN CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)Cc1sc(C)nc1C)CC2 ZINC000015068750 555868776 /nfs/dbraw/zinc/86/87/76/555868776.db2.gz NFPYVGAURHVUTM-RPBOFIJWSA-N 0 0 490.629 3.758 10 0 JHAERN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1Cn1nnc(-c2ccccc2Cl)n1 ZINC000012559513 556050002 /nfs/dbraw/zinc/05/00/02/556050002.db2.gz QPRWCRKXJKULFR-UHFFFAOYSA-N 0 0 486.001 3.586 10 0 JHAERN CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2OC)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 ZINC000028617306 556337199 /nfs/dbraw/zinc/33/71/99/556337199.db2.gz NCKUASWULOOIHH-RMTZWNOUSA-N 0 0 469.534 3.948 10 0 JHAERN COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)c(C)n2)cn1 ZINC000040849222 563149786 /nfs/dbraw/zinc/14/97/86/563149786.db2.gz GNURBBYUBWBREM-UHFFFAOYSA-N 0 0 463.563 3.898 10 0 JHAERN CCc1ccc(-n2nc(N3CCC[C@@H](C(=O)NCc4ccccc4Cl)C3)ccc2=O)cc1 ZINC000064928314 569647428 /nfs/dbraw/zinc/64/74/28/569647428.db2.gz WJWWFODRRJCZFC-HXUWFJFHSA-N 0 0 450.970 3.981 10 0 JHAERN COc1ccccc1Oc1nc(N2CCN(C)CC2)nc2c1CN(Cc1sccc1C)CC2 ZINC000034755627 569656034 /nfs/dbraw/zinc/65/60/34/569656034.db2.gz IGNXMWHSBGDHAF-UHFFFAOYSA-N 0 0 465.623 3.958 10 0 JHAERN CN1C2=C(C(=O)N(CC(=O)N[C@H](Cc3ccccc3)c3ccccc3)C2)[C@H](c2ccc(F)cc2)NC1=O ZINC000034792055 569660433 /nfs/dbraw/zinc/66/04/33/569660433.db2.gz MSQBRONECKGGSD-KCWPFWIISA-N 0 0 498.558 3.718 10 0 JHAERN COc1cccc(N2CCN(c3c(C(=O)N4CCOCC4)cnc4ccc(Cl)cc43)CC2)c1 ZINC000067288066 569684774 /nfs/dbraw/zinc/68/47/74/569684774.db2.gz BZHGELBKYNJYOI-UHFFFAOYSA-N 0 0 466.969 3.696 10 0 JHAERN CC[C@@]1(C)C[C@H](OC(=O)CSc2nc(N)n[nH]2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](C)[C@@H]1O ZINC000035636371 569705685 /nfs/dbraw/zinc/70/56/85/569705685.db2.gz FMHQJXGMLMSMLC-JOQMMXKHSA-N 0 0 478.659 3.610 10 0 in-vitro JHAERN CNc1cccc(NC(=O)N[C@H]2N=C(c3ccccn3)c3ccccc3N[C@@H]2[C@H]2OCC(C)(C)C2=O)c1 ZINC000095496214 569725368 /nfs/dbraw/zinc/72/53/68/569725368.db2.gz AIDKCJSPJCMONQ-DGWZTRNLSA-N 0 0 498.587 3.897 10 0 JHAERN CC1CCC2(CC1)OC[C@@H](C(=O)NC[C@H]1CCCO1)N2C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035981530 569742587 /nfs/dbraw/zinc/74/25/87/569742587.db2.gz VGIJAABEKRVIDW-ZUOPCTPKSA-N 0 0 454.489 3.748 10 0 JHAERN CCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1ccccc1C ZINC000035987464 569743454 /nfs/dbraw/zinc/74/34/54/569743454.db2.gz LYOBVDMMZNXVDM-JOCHJYFZSA-N 0 0 483.996 3.648 10 0 JHAERN Cn1cc2c(c1-c1ccc(NC(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)cc1)c(=O)[nH][nH]c2=O ZINC000040114367 569816248 /nfs/dbraw/zinc/81/62/48/569816248.db2.gz KCLGVJBUPFBTMW-UHFFFAOYSA-N 0 0 487.560 3.690 10 0 JHAERN O[C@@H](c1nc2cc(Br)ccc2[nH]1)[C@@H](O)c1nc2cc(Br)ccc2[nH]1 ZINC000048523227 569846050 /nfs/dbraw/zinc/84/60/50/569846050.db2.gz TWBMVNCWFVTKTP-ZIAGYGMSSA-N 0 0 452.106 3.731 10 0 JHAERN COc1cc(-c2nc3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n3n2)cc(OC)c1OC ZINC000048513372 569846089 /nfs/dbraw/zinc/84/60/89/569846089.db2.gz NPNKBQLVGMVVJJ-LZYBPNLTSA-N 0 0 464.330 3.698 10 0 JHAERN COc1cc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CC(C)(C)C)C2)cc(OC)c1 ZINC000004236433 194385706 /nfs/dbraw/zinc/38/57/06/194385706.db2.gz LIDXQCZGVFYQEK-DLBZAZTESA-N 0 0 482.581 3.891 10 0 biogenic JHAERN COc1cc([C@H](C)NS(=O)(=O)CCn2nnc3ccccc32)ccc1OCc1ccccc1 ZINC000058135010 195365525 /nfs/dbraw/zinc/36/55/25/195365525.db2.gz OUORBGMCDFLKBP-SFHVURJKSA-N 0 0 466.563 3.700 10 0 JHAERN CC(C)NC(=O)CCn1c2nnc(SCc3cc(F)cc(F)c3)n2c2ccccc2c1=O ZINC000033292147 519704459 /nfs/dbraw/zinc/70/44/59/519704459.db2.gz LWDFSACIIXCHNA-UHFFFAOYSA-N 0 0 457.506 3.529 10 0 JHAERN CCN(CC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000036072636 520312392 /nfs/dbraw/zinc/31/23/92/520312392.db2.gz YRIUJCRJNCVZAY-UHFFFAOYSA-N 0 0 481.959 3.747 10 0 JHAERN CCOC(=O)COc1c(I)cc(/C=C2/C(=O)Nc3ccccc32)cc1OC ZINC000033311247 520797902 /nfs/dbraw/zinc/79/79/02/520797902.db2.gz IITRHSCLFGNYSN-RIYZIHGNSA-N 0 0 479.270 3.734 10 0 JHAERN COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCOCC3)cnc2n1CCc1ccccc1 ZINC000014752969 521764686 /nfs/dbraw/zinc/76/46/86/521764686.db2.gz CLDRGZNSMPCORL-QFIPXVFZSA-N 0 0 492.576 3.774 10 0 JHAERN COc1cc(CO[C@H]2CN(C(=O)c3cc(-c4ccccc4)no3)CC(=O)N(C(C)C)C2)cc(OC)c1 ZINC000014742023 522501637 /nfs/dbraw/zinc/50/16/37/522501637.db2.gz DUCRXBSLTNLYSV-QHCPKHFHSA-N 0 0 493.560 3.637 10 0 JHAERN COc1ccc(CCNC(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000036255660 523967269 /nfs/dbraw/zinc/96/72/69/523967269.db2.gz ADJKPZPBUMHJAN-VWLOTQADSA-N 0 0 485.575 3.649 10 0 JHAERN COc1ccc(CNC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(OC)c(OC)cc23)cc1 ZINC000033251493 524068496 /nfs/dbraw/zinc/06/84/96/524068496.db2.gz GSSXIGAMIRIVFK-UHFFFAOYSA-N 0 0 457.533 3.940 10 0 JHAERN COc1ccccc1CC(=O)Nc1cnn(CC(=O)N(C)C[C@]2(c3ccccc3)CC2(C)C)c1 ZINC000012279500 524385161 /nfs/dbraw/zinc/38/51/61/524385161.db2.gz PZVLTGFABKZAHK-MHZLTWQESA-N 0 0 460.578 3.899 10 0 JHAERN COc1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000033254993 524600140 /nfs/dbraw/zinc/60/01/40/524600140.db2.gz LWTVPTPRVWDOGL-UHFFFAOYSA-N 0 0 489.532 3.971 10 0 JHAERN Cc1cc(N2CCC(C(=O)N3CCN(c4ccccn4)CC3)CC2)n2nc(-c3ccc(F)cc3)cc2n1 ZINC000033275032 525053385 /nfs/dbraw/zinc/05/33/85/525053385.db2.gz LLRIJIKWAAWXFY-UHFFFAOYSA-N 0 0 499.594 3.804 10 0 JHAERN COc1cccc(NC(=O)CSc2nnc3n2c2ccc(F)cc2c(=O)n3CC(C)C)c1 ZINC000033255099 526179441 /nfs/dbraw/zinc/17/94/41/526179441.db2.gz AQAONXDCQLSWLP-UHFFFAOYSA-N 0 0 455.515 3.579 10 0 JHAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3ccccc3F)n12 ZINC000033292112 526217001 /nfs/dbraw/zinc/21/70/01/526217001.db2.gz RUVXUWOBTRWCAP-UHFFFAOYSA-N 0 0 453.543 3.699 10 0 JHAERN Cc1ccc(C(=O)[C@@H](C)n2nc3n(c2=O)c2cc(C(=O)NC(C)C)ccc2c(=O)n3C(C)C)cc1C ZINC000035481607 526239697 /nfs/dbraw/zinc/23/96/97/526239697.db2.gz SPOWCGCLVFFIJH-GOSISDBHSA-N 0 0 489.576 3.591 10 0 JHAERN Cc1cc(C(=O)N2CCC3(C[C@@H]3C(=O)NCCCn3ccnc3)CC2)c2ccc(C)c(C)c2n1 ZINC000012245389 526241273 /nfs/dbraw/zinc/24/12/73/526241273.db2.gz CKZIWCHLILDNJE-HSZRJFAPSA-N 0 0 459.594 3.805 10 0 JHAERN O=C([O-])c1cc(NC(=O)c2ccccc2Cl)cnc1N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000064978864 526350761 /nfs/dbraw/zinc/35/07/61/526350761.db2.gz URRAISGBIKENPX-UHFFFAOYSA-N 0 0 472.973 3.624 10 0 JHAERN O=C(NCc1ccccc1F)[C@H]1CCCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)C1 ZINC000033259319 526752158 /nfs/dbraw/zinc/75/21/58/526752158.db2.gz ISPWBPRVNGABFS-NRFANRHFSA-N 0 0 471.536 3.512 10 0 JHAERN O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC[C@@H](COc2ccccc2F)C1 ZINC000014884858 527039361 /nfs/dbraw/zinc/03/93/61/527039361.db2.gz FFXQYSHAWMXRNY-QGZVFWFLSA-N 0 0 478.553 3.735 10 0 JHAERN O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc1 ZINC000034667618 527231218 /nfs/dbraw/zinc/23/12/18/527231218.db2.gz WSWGFTJRTXCJGN-UHFFFAOYSA-N 0 0 482.943 3.783 10 0 JHAERN Cc1nnc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)s1 ZINC000002722286 554308220 /nfs/dbraw/zinc/30/82/20/554308220.db2.gz BGHAKIZFGPXDCZ-UHFFFAOYSA-N 0 0 460.968 3.915 10 0 JHAERN Cc1cccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)c1 ZINC000009831370 555533378 /nfs/dbraw/zinc/53/33/78/555533378.db2.gz BGIADKRBWZOJMT-UHFFFAOYSA-N 0 0 479.584 3.887 10 0 JHAERN CCCCC(=O)O[C@@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@]21C ZINC000004534129 562933494 /nfs/dbraw/zinc/93/34/94/562933494.db2.gz SNHRLVCMMWUAJD-LMWGKILLSA-N 0 0 476.585 3.637 10 0 JHAERN O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1 ZINC000035033771 563118414 /nfs/dbraw/zinc/11/84/14/563118414.db2.gz IIUOCTOEVNXRTP-ISJGIBHGSA-N 0 0 494.551 3.777 10 0 JHAERN Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C ZINC000038471398 563134649 /nfs/dbraw/zinc/13/46/49/563134649.db2.gz RUOLFWZIFNQQGH-DEOSSOPVSA-N 0 0 462.594 3.740 10 0 investigational JHAERN Cc1cccc(-c2sc(N)nc2C(=O)N2CC[C@H]2CNC(=O)c2c(Cl)nc3sccn32)c1 ZINC000040380216 563137460 /nfs/dbraw/zinc/13/74/60/563137460.db2.gz UPXYLINNYITONY-ZDUSSCGKSA-N 0 0 487.010 3.708 10 0 JHAERN Cc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)NCc2ccccc2)CC3)cc1 ZINC000034757431 569656889 /nfs/dbraw/zinc/65/68/89/569656889.db2.gz CRLJDNQTYDEURI-UHFFFAOYSA-N 0 0 472.593 3.597 10 0 JHAERN CCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)C(C(=O)OC)=C1C ZINC000035711163 569707919 /nfs/dbraw/zinc/70/79/19/569707919.db2.gz IQXXCUPGPHRWER-OAQYLSRUSA-N 0 0 451.479 3.591 10 0 JHAERN COc1ccc(-c2nc(NC[C@@H]3CCCO3)nc3nn(-c4ccc(F)cc4)c(N)c32)c(F)c1 ZINC000035929106 569731289 /nfs/dbraw/zinc/73/12/89/569731289.db2.gz UOSKIZIACBZAPK-INIZCTEOSA-N 0 0 452.465 3.942 10 0 JHAERN CCCNC(=O)[C@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044248 569754958 /nfs/dbraw/zinc/75/49/58/569754958.db2.gz KSDQLRKCSHAEOR-MOPGFXCFSA-N 0 0 460.958 3.748 10 0 JHAERN CCCNC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000036044247 569755015 /nfs/dbraw/zinc/75/50/15/569755015.db2.gz KSDQLRKCSHAEOR-RTBURBONSA-N 0 0 460.958 3.748 10 0 JHAERN O=C(NCCc1cccs1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ncccn3)C[C@@H]12 ZINC000169681883 569870916 /nfs/dbraw/zinc/87/09/16/569870916.db2.gz CUWVSWMLMRKEIN-FPOVZHCZSA-N 0 0 487.551 3.783 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc21 ZINC000001187601 194065020 /nfs/dbraw/zinc/06/50/20/194065020.db2.gz QHONVIMSZSNHLT-WNOSOOIWSA-N 0 0 488.565 3.862 10 0 JHAERN CCCCc1cc(C(=O)Nc2c(N)n(-c3ccc(OC)cc3)c(=O)n(C)c2=O)cc(CCCC)c1O ZINC000001543889 194127786 /nfs/dbraw/zinc/12/77/86/194127786.db2.gz GVNCDJNYSDORKJ-UHFFFAOYSA-N 0 0 494.592 3.770 10 0 JHAERN COc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc1 ZINC000009831248 194981036 /nfs/dbraw/zinc/98/10/36/194981036.db2.gz KNUSAQKGEREDMD-UHFFFAOYSA-N 0 0 453.502 3.672 10 0 JHAERN CC(C)CNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)c2)C1 ZINC000021710716 519739320 /nfs/dbraw/zinc/73/93/20/519739320.db2.gz XREPBHWTSZLWAZ-HSZRJFAPSA-N 0 0 497.661 3.991 10 0 JHAERN CCCNc1cc(N2CCC[C@@H](CCC(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)C2)ncn1 ZINC000065242447 520138788 /nfs/dbraw/zinc/13/87/88/520138788.db2.gz VAQZWKVBPPFCCJ-IBGZPJMESA-N 0 0 474.650 3.811 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000033508303 520485475 /nfs/dbraw/zinc/48/54/75/520485475.db2.gz QLJPVJBAJDUKAZ-JGTYQCAFSA-N 0 0 490.581 3.650 10 0 JHAERN CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)/C=C\c1ccc(OC)c(OC)c1 ZINC000033296106 520672767 /nfs/dbraw/zinc/67/27/67/520672767.db2.gz GGLVJPYLWWVHII-POHAHGRESA-N 0 0 457.548 3.729 10 0 JHAERN CCCCn1c2nnc(SC[C@H]3CN(Cc4ccccc4)CCO3)n2c2ccccc2c1=O ZINC000012514647 521380421 /nfs/dbraw/zinc/38/04/21/521380421.db2.gz IGJKFMQVAXHPPC-HXUWFJFHSA-N 0 0 463.607 3.837 10 0 JHAERN CCCn1c2nnc(S[C@H]3CCCCN(C(=O)c4ccc(F)cc4)C3=O)n2c2ccccc2c1=O ZINC000009508550 521642014 /nfs/dbraw/zinc/64/20/14/521642014.db2.gz KGHRLCHZNFQNHT-FQEVSTJZSA-N 0 0 493.564 3.907 10 0 JHAERN COc1cc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)cc(OC)c1OC ZINC000014995063 522113598 /nfs/dbraw/zinc/11/35/98/522113598.db2.gz UYQPVOJFDLKYHE-UHFFFAOYSA-N 0 0 476.986 3.759 10 0 JHAERN COC[C@@H]1OC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H](CC(=O)NCc4cc(F)cc(F)c4)[C@H](O)CC[C@H]23)O1 ZINC000004236868 522513404 /nfs/dbraw/zinc/51/34/04/522513404.db2.gz QVFUOVPTBJKECW-CHMVCLBISA-N 0 0 467.553 3.553 10 0 biogenic JHAERN COCCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@H](O)COC(C)C ZINC000036205644 523270482 /nfs/dbraw/zinc/27/04/82/523270482.db2.gz KMCVAYKABAQMKD-IBGZPJMESA-N 0 0 459.612 3.584 10 0 JHAERN COCCN(Cc1nc(=O)c2c(-c3ccc(C)cc3)csc2[nH]1)C[C@H](O)COCc1ccccc1 ZINC000036205572 523777218 /nfs/dbraw/zinc/77/72/18/523777218.db2.gz WRPPFNNAPPVAEH-QFIPXVFZSA-N 0 0 493.629 3.986 10 0 JHAERN C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@@H](COCc2cccc(C(F)(F)F)c2)C1 ZINC000022639517 525124930 /nfs/dbraw/zinc/12/49/30/525124930.db2.gz LPAYLAWFVOKARG-LAUBAEHRSA-N 0 0 480.483 3.764 10 0 JHAERN COc1cccc(NC(=O)c2nc3c(=O)n(Cc4ccccc4C)c4cc(C)ccc4n3n2)c1 ZINC000033274251 526205616 /nfs/dbraw/zinc/20/56/16/526205616.db2.gz NPQVPNFYGKZMTQ-UHFFFAOYSA-N 0 0 453.502 3.970 10 0 JHAERN O=C(NCc1ccco1)/C(=C/c1ccccc1)NC(=O)c1ccccc1I ZINC000020508526 526773442 /nfs/dbraw/zinc/77/34/42/526773442.db2.gz QQBQPGXMWUGFEG-UYRXBGFRSA-N 0 0 472.282 3.972 10 0 JHAERN Cn1c(=O)c(NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(N)n(-c2ccc(F)cc2)c1=O ZINC000034014791 527023715 /nfs/dbraw/zinc/02/37/15/527023715.db2.gz ISNRNGMGJWVODT-UHFFFAOYSA-N 0 0 482.556 3.810 10 0 JHAERN O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCCCCCC1 ZINC000014888414 527147219 /nfs/dbraw/zinc/14/72/19/527147219.db2.gz HLEXLZYDJQUWGZ-MHZLTWQESA-N 0 0 462.546 3.795 10 0 JHAERN O=C(Cn1c2ccsc2c(=O)n(-c2cc(F)cc(F)c2)c1=O)Nc1ccc(F)c(Cl)c1 ZINC000067673750 527361934 /nfs/dbraw/zinc/36/19/34/527361934.db2.gz LNEMFGFMFYOEPY-UHFFFAOYSA-N 0 0 465.840 3.923 10 0 JHAERN COc1cc(OC)c(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc1OC ZINC000009252088 555026802 /nfs/dbraw/zinc/02/68/02/555026802.db2.gz OGBBEMGVKYYZNH-UHFFFAOYSA-N 0 0 460.465 3.924 10 0 JHAERN COc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1OC ZINC000009831544 555534008 /nfs/dbraw/zinc/53/40/08/555534008.db2.gz FJBUJOZHBUTGOD-UHFFFAOYSA-N 0 0 497.555 3.875 10 0 JHAERN COc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(OC)c1 ZINC000009836156 555541497 /nfs/dbraw/zinc/54/14/97/555541497.db2.gz WAKXRDQVCXZHHZ-GPDQGXMQSA-N 0 0 453.539 3.842 10 0 JHAERN CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc3ncccc3c1)CC2 ZINC000014533559 555821914 /nfs/dbraw/zinc/82/19/14/555821914.db2.gz KVYIMMVIJQLBSR-UHFFFAOYSA-N 0 0 486.601 3.769 10 0 JHAERN COc1cccc(C[C@H](C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)N(C)C(=O)c2cccnc2)c1 ZINC000011789443 555824177 /nfs/dbraw/zinc/82/41/77/555824177.db2.gz VWMSQEASTUHZBT-RUZDIDTESA-N 0 0 487.604 3.538 10 0 JHAERN CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)CCC(=O)c1ccc(F)cc1)C2 ZINC000014538537 555827969 /nfs/dbraw/zinc/82/79/69/555827969.db2.gz NSGRYBVGAFNCFN-UHFFFAOYSA-N 0 0 491.567 3.551 10 0 JHAERN O=S(=O)(c1cccc2cccnc21)N1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1 ZINC000015861223 556033547 /nfs/dbraw/zinc/03/35/47/556033547.db2.gz HCSJRNLXMVSUFT-UHFFFAOYSA-N 0 0 473.480 3.708 10 0 JHAERN O=S(=O)(c1ccc(C(F)(F)F)cc1Cl)N1CCN(c2nccc(-c3ccco3)n2)CC1 ZINC000023444230 556061740 /nfs/dbraw/zinc/06/17/40/556061740.db2.gz GTBZVDODAOOXIT-UHFFFAOYSA-N 0 0 472.876 3.920 10 0 JHAERN CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H](c2cccnc2)N2CCOCC2)C3)s1 ZINC000019595690 556356556 /nfs/dbraw/zinc/35/65/56/556356556.db2.gz WISLIWGPCMUXCJ-GBXCKJPGSA-N 0 0 495.576 3.645 10 0 JHAERN Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)Nc4ccc(F)cc4F)C2)[nH]c3=O)cc1 ZINC000013150678 562961749 /nfs/dbraw/zinc/96/17/49/562961749.db2.gz RCKTXSRXXJFEJW-INIZCTEOSA-N 0 0 479.491 3.561 10 0 JHAERN Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)cc12 ZINC000019134635 563014675 /nfs/dbraw/zinc/01/46/75/563014675.db2.gz GUDBUBFULHUURG-RUZDIDTESA-N 0 0 466.545 3.920 10 0 JHAERN Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000040863224 563150529 /nfs/dbraw/zinc/15/05/29/563150529.db2.gz RUOLFWZIFNQQGH-XMMPIXPASA-N 0 0 462.594 3.740 10 0 JHAERN Cc1ccc(Cn2c(=O)c(N3CCN(C(=O)Nc4ccc(F)cc4F)CC3)nc3cccnc32)cc1 ZINC000064926018 569646666 /nfs/dbraw/zinc/64/66/66/569646666.db2.gz DJCRBWZKHFULIA-UHFFFAOYSA-N 0 0 490.514 3.781 10 0 JHAERN O=S(=O)(c1ccccc1)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n32)CC1 ZINC000034707773 569649980 /nfs/dbraw/zinc/64/99/80/569649980.db2.gz DSFMVFLBVQQMQH-UHFFFAOYSA-N 0 0 494.964 3.702 10 0 JHAERN COc1ccccc1CCNC(=O)[C@H]1C[C@H](c2ccc(OC)c(OC)c2)CN(C(=O)NC(C)C)C1 ZINC000034733043 569653434 /nfs/dbraw/zinc/65/34/34/569653434.db2.gz ABMWFTGIWMVBRC-VXKWHMMOSA-N 0 0 483.609 3.595 10 0 JHAERN O=C(CCCN1C(=O)COc2ccc(C(=O)COc3ccc(Cl)cc3)cc21)NCc1ccccn1 ZINC000037512146 569792094 /nfs/dbraw/zinc/79/20/94/569792094.db2.gz XDCQNPPYTANONK-UHFFFAOYSA-N 0 0 493.947 3.819 10 0 JHAERN CCCCOc1ccc(-c2nc3s/c(=C4\c5ccccc5N(CCC)C4=O)c(=O)n3n2)cc1 ZINC000001806362 194143846 /nfs/dbraw/zinc/14/38/46/194143846.db2.gz FGFJYOXOMXRXCB-QZQOTICOSA-N 0 0 460.559 3.671 10 0 JHAERN O=c1cc(CSc2nc3ccsc3c(=O)n2Cc2ccccn2)nc2ccc(Cl)cn12 ZINC000002932619 194173737 /nfs/dbraw/zinc/17/37/37/194173737.db2.gz MXODAFUAHVDAMH-UHFFFAOYSA-N 0 0 467.963 3.855 10 0 JHAERN COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c4ccccc4n3)c(=O)n2[C@H]1c1ccccc1 ZINC000003288704 194265917 /nfs/dbraw/zinc/26/59/17/194265917.db2.gz WKNSFEDQRVZCNM-WLJFKGHSSA-N 0 0 475.957 3.610 10 0 JHAERN Cc1ccc(Cn2c3nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n3c3ccccc3c2=O)cc1 ZINC000003492181 194333077 /nfs/dbraw/zinc/33/30/77/194333077.db2.gz RZVHCNDWTIWTMY-UHFFFAOYSA-N 0 0 499.552 3.860 10 0 JHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc(Cl)cc3)c21 ZINC000004758355 194395112 /nfs/dbraw/zinc/39/51/12/194395112.db2.gz LLEROWZLPSLSCV-UHFFFAOYSA-N 0 0 457.777 3.880 10 0 JHAERN O=C(Nc1ccc(F)cc1F)C1CCC(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000020981205 195258747 /nfs/dbraw/zinc/25/87/47/195258747.db2.gz DLJPUWQIIYHJHI-UHFFFAOYSA-N 0 0 491.560 3.963 10 0 JHAERN CCCc1cc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)no1 ZINC000012243957 521353734 /nfs/dbraw/zinc/35/37/34/521353734.db2.gz AEJIVIAJFFUJIB-VWLOTQADSA-N 0 0 493.589 3.583 10 0 JHAERN CCCn1c2nnc(SCc3cccc(OC)c3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256592 521642033 /nfs/dbraw/zinc/64/20/33/521642033.db2.gz FQFRHPWSJSYTAY-UHFFFAOYSA-N 0 0 465.579 3.893 10 0 JHAERN COc1cc(OC)cc(C(=O)N2CCN([C@@H](C(=O)N3CCc4ccccc4C3)C3CCCC3)CC2)c1 ZINC000036250598 522846939 /nfs/dbraw/zinc/84/69/39/522846939.db2.gz GOOOZTNJWKCMHQ-HHHXNRCGSA-N 0 0 491.632 3.605 10 0 JHAERN CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(F)c(F)c1)C2)c1ccccc1 ZINC000012245372 523828733 /nfs/dbraw/zinc/82/87/33/523828733.db2.gz CYFRQZSNEFXKEU-DEOSSOPVSA-N 0 0 465.500 3.871 10 0 JHAERN COc1cccc([C@@H]2CN(C(=O)CC(C)C)C[C@H]2C(=O)N2CCN(c3ccccc3C)CC2)c1 ZINC000036062340 524118644 /nfs/dbraw/zinc/11/86/44/524118644.db2.gz WBGNBLZXCHVGNV-LOSJGSFVSA-N 0 0 463.622 3.941 10 0 JHAERN COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC ZINC000034247588 524163254 /nfs/dbraw/zinc/16/32/54/524163254.db2.gz MYTWFJKBZGMYCS-RXVVDRJESA-N 0 0 476.577 3.821 10 0 JHAERN COc1ccccc1CNC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(OC)c(OC)cc12 ZINC000033251490 524485354 /nfs/dbraw/zinc/48/53/54/524485354.db2.gz UJLVTRUGMHPAPU-UHFFFAOYSA-N 0 0 457.533 3.940 10 0 JHAERN Cc1cc(C)n(C[C@H](O)Cn2c(C)c(C)c3cc(CN4C(=O)c5ccccc5C4=O)ccc32)n1 ZINC000045944670 524534035 /nfs/dbraw/zinc/53/40/35/524534035.db2.gz HLZOQNVDIIRKDK-OAQYLSRUSA-N 0 0 456.546 3.929 10 0 JHAERN Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2ccc(Br)s2)CC1 ZINC000004787749 524730569 /nfs/dbraw/zinc/73/05/69/524730569.db2.gz AZQNZVWLYXEBCK-UHFFFAOYSA-N 0 0 491.860 3.985 10 0 JHAERN COc1cccc(-n2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3c2=O)c1 ZINC000020509046 525751446 /nfs/dbraw/zinc/75/14/46/525751446.db2.gz RXXUDGSFDIRGKL-UHFFFAOYSA-N 0 0 497.551 3.686 10 0 JHAERN COc1cccc(CN2C[C@@H](OCC3CC3)CN(Cc3cccn3-c3ccccn3)CC2=O)c1 ZINC000014743266 525958048 /nfs/dbraw/zinc/95/80/48/525958048.db2.gz MCTNOEHDPJQRRL-VWLOTQADSA-N 0 0 460.578 3.521 10 0 JHAERN Cc1c2cnn(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c(=O)c2c(C)n1Cc1ccc(F)cc1 ZINC000020417404 525995228 /nfs/dbraw/zinc/99/52/28/525995228.db2.gz BBTVWAKREBGXIS-INIZCTEOSA-N 0 0 490.535 3.651 10 0 JHAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCc3cc(F)cc(F)c3)n12 ZINC000033292182 526217237 /nfs/dbraw/zinc/21/72/37/526217237.db2.gz JZUKTSWMWGLBIG-UHFFFAOYSA-N 0 0 471.533 3.838 10 0 JHAERN O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC[C@H](COc2ccccc2F)C1 ZINC000014884860 527039220 /nfs/dbraw/zinc/03/92/20/527039220.db2.gz FFXQYSHAWMXRNY-KRWDZBQOSA-N 0 0 478.553 3.735 10 0 JHAERN O=C(Nc1cnn(-c2ccc(C(=O)N3CCN(c4ncnc5ccccc54)CC3)cc2)c1)c1ccoc1 ZINC000012202499 527484209 /nfs/dbraw/zinc/48/42/09/527484209.db2.gz ALHXYMGWCCOPTI-UHFFFAOYSA-N 0 0 493.527 3.623 10 0 JHAERN Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2 ZINC000014743301 527544891 /nfs/dbraw/zinc/54/48/91/527544891.db2.gz NGKWHGVWEYNJKG-NRFANRHFSA-N 0 0 464.997 3.798 10 0 JHAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c(OC)c1OC ZINC000009252089 555026792 /nfs/dbraw/zinc/02/67/92/555026792.db2.gz KWPRUUDSKFKRNO-UHFFFAOYSA-N 0 0 460.465 3.924 10 0 JHAERN COc1ccc(Cn2c(CCC(=O)NCc3ccc(Cl)cc3)nc3ncccc3c2=O)cc1 ZINC000009407589 555168968 /nfs/dbraw/zinc/16/89/68/555168968.db2.gz JFRKLSGJFJWYAQ-UHFFFAOYSA-N 0 0 462.937 3.751 10 0 JHAERN CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CCN(C)C[C@H]1F ZINC000014209414 555734372 /nfs/dbraw/zinc/73/43/72/555734372.db2.gz MYBGWENAVMIGMM-GIFXNVAJSA-N 0 0 459.512 3.646 10 0 in-vivo JHAERN O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC12CCN(C(=O)c1cnn(-c3ccccc3)c1)CC2 ZINC000012035928 555889164 /nfs/dbraw/zinc/88/91/64/555889164.db2.gz LUQOLIAULMRGOU-DEOSSOPVSA-N 0 0 467.573 3.955 10 0 JHAERN O=C(c1ccccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000012056206 555898531 /nfs/dbraw/zinc/89/85/31/555898531.db2.gz MGZFEIMWPRQVTN-MHZLTWQESA-N 0 0 490.510 3.860 10 0 JHAERN CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2cc(C4CC4)nc4ccccc42)CC3)CC1 ZINC000012455745 555981174 /nfs/dbraw/zinc/98/11/74/555981174.db2.gz VFRKWTKFRXCLQG-QFIPXVFZSA-N 0 0 490.604 3.655 10 0 JHAERN COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3OC(C)=O)C2=O)cc1 ZINC000027229320 556275394 /nfs/dbraw/zinc/27/53/94/556275394.db2.gz WJOGFHUUMUBMCZ-CPNJWEJPSA-N 0 0 456.545 3.851 10 0 JHAERN Cc1ccc(S(=O)(=O)n2c(I)cc3c2nccc3Br)cc1 ZINC000030678007 556369945 /nfs/dbraw/zinc/36/99/45/556369945.db2.gz KYVSBRIXLHDOBQ-UHFFFAOYSA-N 0 0 477.121 3.949 10 0 JHAERN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(=O)COc1ccccc1)CC2 ZINC000005518240 562934038 /nfs/dbraw/zinc/93/40/38/562934038.db2.gz GQILPBLGDOWLSP-OAQYLSRUSA-N 0 0 491.540 3.931 10 0 JHAERN CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc3[nH]c4c(c3c1)CCCC4)C2 ZINC000012080262 562959179 /nfs/dbraw/zinc/95/91/79/562959179.db2.gz HAEQKNMCQDGIPZ-UHFFFAOYSA-N 0 0 480.634 3.778 10 0 JHAERN CC1=CC=CC2=NC(=O)C[C@@](C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccc(Cl)cc3)N12 ZINC000012880279 562961058 /nfs/dbraw/zinc/96/10/58/562961058.db2.gz BJSKYFZXRZGBBN-VWLOTQADSA-N 0 0 468.985 3.591 10 0 JHAERN CC[C@@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](C)[C@@H]1O ZINC000035636375 569705723 /nfs/dbraw/zinc/70/57/23/569705723.db2.gz FMHQJXGMLMSMLC-VUQGHNJSSA-N 0 0 478.659 3.610 10 0 in-vitro JHAERN CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000035638309 569705756 /nfs/dbraw/zinc/70/57/56/569705756.db2.gz TVQOTRMLZNSHNC-CPNJWEJPSA-N 0 0 498.586 3.600 10 0 JHAERN CC1CCC2(CC1)OC[C@H](C(=O)NC[C@@H]1CCCO1)N2C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035981529 569742646 /nfs/dbraw/zinc/74/26/46/569742646.db2.gz VGIJAABEKRVIDW-ICZWNRPBSA-N 0 0 454.489 3.748 10 0 JHAERN Cc1ccc(-c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCc3ccccn3)no2)cc1 ZINC000035989202 569743800 /nfs/dbraw/zinc/74/38/00/569743800.db2.gz QDODFXKYKBZVSI-HSZRJFAPSA-N 0 0 454.530 3.745 10 0 JHAERN COc1ccc(NC(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)C3CCCC3)CC2)cc1 ZINC000036310408 569759448 /nfs/dbraw/zinc/75/94/48/569759448.db2.gz MTRYGUPCKAVTSJ-XMMPIXPASA-N 0 0 450.583 3.720 10 0 JHAERN COCCNC(=O)CCN(Cc1ccccc1)C(=O)c1csc(Nc2cccc(C)c2)n1 ZINC000037426092 569789076 /nfs/dbraw/zinc/78/90/76/569789076.db2.gz RMNPSVTWHBVOQG-UHFFFAOYSA-N 0 0 452.580 3.990 10 0 JHAERN COCCN(C[C@@H]1CN(C(=O)c2ccccc2Cl)CCO1)C(=O)c1cccc(C(F)(F)F)c1 ZINC000037608064 569799047 /nfs/dbraw/zinc/79/90/47/569799047.db2.gz GUEDWEWVIFHIGG-GOSISDBHSA-N 0 0 484.902 3.989 10 0 JHAERN C[C@@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000044171193 569838814 /nfs/dbraw/zinc/83/88/14/569838814.db2.gz KOELERLPRQKGLG-LOYIFYEOSA-N 0 0 474.465 3.610 10 0 JHAERN C/C(C(=O)c1ccc(Cl)cc1)=c1/c([C@H](C)C(=O)c2ccc(Cl)cc2)nc2nnc(N)n21 ZINC000048552287 569846447 /nfs/dbraw/zinc/84/64/47/569846447.db2.gz RPYRBFTWYCZRKP-MSXRGENMSA-N 0 0 454.317 3.772 10 0 JHAERN C/C(C(=O)c1ccc(Cl)cc1)=c1/c([C@@H](C)C(=O)c2ccc(Cl)cc2)nc2nnc(N)n21 ZINC000048552289 569846520 /nfs/dbraw/zinc/84/65/20/569846520.db2.gz RPYRBFTWYCZRKP-UCXYNXEWSA-N 0 0 454.317 3.772 10 0 JHAERN COc1ccc([C@H]2[C@H](C(=O)Nc3ccc4c(c3)OCO4)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000003630658 194344324 /nfs/dbraw/zinc/34/43/24/194344324.db2.gz NWQVNWBVWMMUOH-RPBOFIJWSA-N 0 0 490.512 3.990 10 0 JHAERN C[C@@H](CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)c1ccccc1 ZINC000009831275 194981253 /nfs/dbraw/zinc/98/12/53/194981253.db2.gz ZOZFPGKXBXOOLV-FQEVSTJZSA-N 0 0 465.557 3.945 10 0 JHAERN Cc1cc(Cl)ccc1COC(=O)N1CCN(CCC(=O)c2ccc3[nH]c(=O)oc3c2)CC1 ZINC000059262600 195396401 /nfs/dbraw/zinc/39/64/01/195396401.db2.gz UVVQHPYQHLITDN-UHFFFAOYSA-N 0 0 457.914 3.610 10 0 JHAERN CC(C)Cn1c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2c2cc(Cl)ccc2c1=O ZINC000033255133 519491070 /nfs/dbraw/zinc/49/10/70/519491070.db2.gz QQGICDDJVKDDQZ-UHFFFAOYSA-N 0 0 485.953 3.813 10 0 JHAERN CCOC(=O)CCC(=O)N1CCc2c3cc(OC)ccc3[nH]c2[C@H]1c1ccc(COC(C)=O)o1 ZINC000023439420 520619409 /nfs/dbraw/zinc/61/94/09/520619409.db2.gz OGSIVPJNKLWLSX-RUZDIDTESA-N 0 0 468.506 3.650 10 0 JHAERN CCOC(=O)Cc1c(C)nc2c(S(=O)(=O)c3ccc(F)c(Cl)c3)c(SC)nn2c1C ZINC000085392309 520904808 /nfs/dbraw/zinc/90/48/08/520904808.db2.gz AXZMLNJNWCCLDP-UHFFFAOYSA-N 0 0 471.963 3.799 10 0 JHAERN CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=N)N(c4nonc4NC(C)=O)C3=O)o2)cc1 ZINC000033664236 521458914 /nfs/dbraw/zinc/45/89/14/521458914.db2.gz FZPXJIOYRFWQNG-STZSOURXSA-N 0 0 467.463 3.520 10 0 JHAERN CCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC[C@@H](O)COC(C)(C)C)cc2)n1 ZINC000036145675 521600850 /nfs/dbraw/zinc/60/08/50/521600850.db2.gz WUVOICOBTQPQMC-LJQANCHMSA-N 0 0 454.527 3.650 10 0 JHAERN CCCn1c2nnc(SCC(=O)NCc3ccccc3Cl)n2c2ccc(F)cc2c1=O ZINC000033255069 521641174 /nfs/dbraw/zinc/64/11/74/521641174.db2.gz YZICYKBAIFPLBS-UHFFFAOYSA-N 0 0 459.934 3.655 10 0 JHAERN COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)Cc1ccc3c(c1)OCO3)C2 ZINC000014882362 522253049 /nfs/dbraw/zinc/25/30/49/522253049.db2.gz RCNDFYJHOPCBRN-LJQANCHMSA-N 0 0 459.498 3.840 10 0 JHAERN CN(Cc1ccccc1)C(=O)c1nn(-c2ccccc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000036086174 523341854 /nfs/dbraw/zinc/34/18/54/523341854.db2.gz NZFLBVDZXCNJRD-UHFFFAOYSA-N 0 0 494.473 3.734 10 0 JHAERN COCCN1C(=O)C[C@](CC(=O)NCC[C@H](c2ccco2)c2ccccc2)(c2ccccc2C)C1=O ZINC000014995843 523799504 /nfs/dbraw/zinc/79/95/04/523799504.db2.gz CXQKWTCTFIPHIK-MUAVYFROSA-N 0 0 488.584 3.960 10 0 JHAERN COc1ccccc1CNC(=O)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000016045639 524465102 /nfs/dbraw/zinc/46/51/02/524465102.db2.gz CMQMPQIKWYGHFZ-UHFFFAOYSA-N 0 0 499.596 3.818 10 0 JHAERN COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1 ZINC000020407319 525385151 /nfs/dbraw/zinc/38/51/51/525385151.db2.gz GCPQPYBMOWZFML-FCKOQQNDSA-N 0 0 485.565 3.784 10 0 JHAERN COc1cccc(CCC(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)c1 ZINC000014879420 525881569 /nfs/dbraw/zinc/88/15/69/525881569.db2.gz KDMVKPOHAWVHJT-QHCPKHFHSA-N 0 0 465.571 3.818 10 0 JHAERN COc1cccc(N2CCN(c3nnc(C(=O)NCCOc4ccccc4)c4ccccc43)CC2)c1 ZINC000034839647 526157786 /nfs/dbraw/zinc/15/77/86/526157786.db2.gz VTTQPHCURFLXIA-UHFFFAOYSA-N 0 0 483.572 3.774 10 0 JHAERN O=C(C1CCCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 ZINC000014994558 526298264 /nfs/dbraw/zinc/29/82/64/526298264.db2.gz VARCMOCIGUBZBQ-SANMLTNESA-N 0 0 480.634 3.952 10 0 JHAERN O=C(c1ccc2c(=O)[nH]c3c(-c4ccccc4F)nnn3c2c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000021867386 526721310 /nfs/dbraw/zinc/72/13/10/526721310.db2.gz VALQXDDWCRXPCR-UHFFFAOYSA-N 0 0 486.482 3.891 10 0 JHAERN O=C(NCc1ccccc1F)[C@@H]1CCCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)C1 ZINC000033259318 526750530 /nfs/dbraw/zinc/75/05/30/526750530.db2.gz ISPWBPRVNGABFS-OAQYLSRUSA-N 0 0 471.536 3.512 10 0 JHAERN Cc1nc(N2CCC[C@@H]2C(=O)N2CC=C(c3ccccc3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012279909 526965473 /nfs/dbraw/zinc/96/54/73/526965473.db2.gz ZFUUSPGPMDPLHA-XMMPIXPASA-N 0 0 476.602 3.626 10 0 JHAERN Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2c1CCN(C(=O)c1cc(-c3cccs3)on1)C2 ZINC000021885482 527544773 /nfs/dbraw/zinc/54/47/73/527544773.db2.gz BZZRMPWGBTXKPZ-UHFFFAOYSA-N 0 0 481.965 3.919 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCc1ccc(F)cc1 ZINC000009831299 555533178 /nfs/dbraw/zinc/53/31/78/555533178.db2.gz CBRDMJZMXTYNPZ-UHFFFAOYSA-N 0 0 473.483 3.620 10 0 JHAERN CCCOP(=O)(OCCC)[C@](NS(=O)(=O)c1ccccc1)(C(=O)OCC)C(F)(F)F ZINC000020595433 555839006 /nfs/dbraw/zinc/83/90/06/555839006.db2.gz RSLJYAMWNDJPJI-MRXNPFEDSA-N 0 0 475.422 3.833 10 0 JHAERN CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H](c2cccnc2)N2CCOCC2)C3)s1 ZINC000019595689 556356530 /nfs/dbraw/zinc/35/65/30/556356530.db2.gz WISLIWGPCMUXCJ-YKSBVNFPSA-N 0 0 495.576 3.645 10 0 JHAERN COc1ccc2nc(N3CCC[C@H](C(=O)NCCc4ccc(OC)c(OC)c4)C3)sc2c1 ZINC000004757466 562933650 /nfs/dbraw/zinc/93/36/50/562933650.db2.gz YEFJXVWFBHEZQR-KRWDZBQOSA-N 0 0 455.580 3.897 10 0 JHAERN COc1cc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)cc(OC)c1OC ZINC000012049532 562959037 /nfs/dbraw/zinc/95/90/37/562959037.db2.gz IQTFOBRFWIFGFV-UHFFFAOYSA-N 0 0 485.544 3.692 10 0 JHAERN CC(C)(C)OC(=O)N[C@@H]1CCN(CC(=O)N[C@H]2CCc3cc(F)ccc3[C@H]2Cc2cccnc2)C1 ZINC000058533123 563206875 /nfs/dbraw/zinc/20/68/75/563206875.db2.gz KRHQOBKALSRNJX-JRFVFWCSSA-N 0 0 482.600 3.577 10 0 JHAERN CCCc1nc2onc(-c3ccccc3)c2c(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 ZINC000034810098 569661334 /nfs/dbraw/zinc/66/13/34/569661334.db2.gz JNHBUIUGOQNJTA-UHFFFAOYSA-N 0 0 471.517 3.928 10 0 JHAERN COCCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)COCc1ccccc1 ZINC000034863495 569667894 /nfs/dbraw/zinc/66/78/94/569667894.db2.gz XWDSWKVEUOFRID-UHFFFAOYSA-N 0 0 464.562 3.809 10 0 JHAERN CC[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)n[nH]2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](C)[C@@H]1O ZINC000035636373 569705777 /nfs/dbraw/zinc/70/57/77/569705777.db2.gz FMHQJXGMLMSMLC-CHUDGIPSSA-N 0 0 478.659 3.610 10 0 in-vitro JHAERN CCCN1C(=O)N[C@@H](c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)C(C(=O)OC)=C1C ZINC000035711162 569707881 /nfs/dbraw/zinc/70/78/81/569707881.db2.gz IQXXCUPGPHRWER-NRFANRHFSA-N 0 0 451.479 3.591 10 0 JHAERN CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035725368 569708788 /nfs/dbraw/zinc/70/87/88/569708788.db2.gz LIDGRZUVNBPNHA-RDTXWAMCSA-N 0 0 460.581 3.545 10 0 JHAERN CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 ZINC000035725364 569708793 /nfs/dbraw/zinc/70/87/93/569708793.db2.gz LIDGRZUVNBPNHA-KDOFPFPSSA-N 0 0 460.581 3.545 10 0 JHAERN CCNC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1 ZINC000035729410 569708973 /nfs/dbraw/zinc/70/89/73/569708973.db2.gz MQCJAVFZCJKAKW-INIZCTEOSA-N 0 0 474.384 3.837 10 0 JHAERN COc1ccc(CC(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)cc4OC)cc3)CC2)cc1 ZINC000035746467 569709519 /nfs/dbraw/zinc/70/95/19/569709519.db2.gz URKSSIGFJVHMGQ-UHFFFAOYSA-N 0 0 489.572 3.856 10 0 JHAERN CC(=O)Nc1ccc([C@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)NCc2cccnc2)cc1 ZINC000036216726 569757322 /nfs/dbraw/zinc/75/73/22/569757322.db2.gz DEMWUJCWYRTARF-BJKOFHAPSA-N 0 0 458.518 3.727 10 0 JHAERN COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)c1ccco1 ZINC000036312173 569760155 /nfs/dbraw/zinc/76/01/55/569760155.db2.gz JBQRJBYMRHHNRL-UHFFFAOYSA-N 0 0 456.518 3.504 10 0 JHAERN CCCS(=O)(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3sc(C)cn23)CC1 ZINC000037399712 569787893 /nfs/dbraw/zinc/78/78/93/569787893.db2.gz HECYDUGTAOUJAB-UHFFFAOYSA-N 0 0 453.033 3.882 10 0 JHAERN O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000106385760 569854150 /nfs/dbraw/zinc/85/41/50/569854150.db2.gz JOAHVPNLVYCSAN-AVJFOWIRSA-N 0 0 464.445 3.989 10 0 JHAERN CC(=O)Nc1ccc(Br)cc1C(=O)C(=O)Nc1cccc(C(=O)NCc2ccco2)c1 ZINC000003045460 194216634 /nfs/dbraw/zinc/21/66/34/194216634.db2.gz ZKXAQMFIGQQZFU-UHFFFAOYSA-N 0 0 484.306 3.752 10 0 JHAERN C[C@@H](Sc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000003516401 194334678 /nfs/dbraw/zinc/33/46/78/194334678.db2.gz KKQNCFMDFKBNCH-MRXNPFEDSA-N 0 0 499.552 3.559 10 0 JHAERN CCc1ccc(-n2c3nnc(SCc4cc(=O)n5ccsc5n4)n3c3ccccc3c2=O)cc1 ZINC000003532137 194335942 /nfs/dbraw/zinc/33/59/42/194335942.db2.gz PQPDAUQLFBRDBH-UHFFFAOYSA-N 0 0 486.582 3.958 10 0 JHAERN Cc1nc2nc(CNC(=O)OC(C)(C)C)nn2c(C)c1CCC(=O)Nc1cccc(-c2ccno2)c1 ZINC000009407405 194748745 /nfs/dbraw/zinc/74/87/45/194748745.db2.gz JMIVMHRSMIBRPE-UHFFFAOYSA-N 0 0 491.552 3.992 10 0 JHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CCc2ccccc2C1 ZINC000009831347 194981530 /nfs/dbraw/zinc/98/15/30/194981530.db2.gz ZBQPQSOKPSJYJM-UHFFFAOYSA-N 0 0 477.568 3.804 10 0 JHAERN COc1ccc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)cc1OC ZINC000009831389 194981562 /nfs/dbraw/zinc/98/15/62/194981562.db2.gz GMJWUMUVMGYIQK-UHFFFAOYSA-N 0 0 497.555 3.989 10 0 JHAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCCc4ccccc4)n3c3ccccc3c2=O)cc1 ZINC000009831394 194981591 /nfs/dbraw/zinc/98/15/91/194981591.db2.gz ONHBXRWIUQNZKN-UHFFFAOYSA-N 0 0 465.557 3.692 10 0 JHAERN COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)CC2)c1 ZINC000020921695 195248055 /nfs/dbraw/zinc/24/80/55/195248055.db2.gz WUIAFGPOIOYZHO-UHFFFAOYSA-N 0 0 499.633 3.673 10 0 JHAERN CC(C)=CCOc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@@H]2O ZINC000035464257 519439782 /nfs/dbraw/zinc/43/97/82/519439782.db2.gz LNFRDRVVARCALE-ANJVHQHFSA-N 0 0 456.491 3.715 10 0 JHAERN CCOCCn1cc(C2CCN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc21 ZINC000023448324 520070906 /nfs/dbraw/zinc/07/09/06/520070906.db2.gz PLQOBORICFNLGP-UHFFFAOYSA-N 0 0 490.647 3.650 10 0 JHAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000033898930 520486861 /nfs/dbraw/zinc/48/68/61/520486861.db2.gz KYUWEIFXDIHPFJ-XOYGFPHKSA-N 0 0 480.561 3.725 10 0 JHAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000022756540 520540511 /nfs/dbraw/zinc/54/05/11/520540511.db2.gz QMGHGNMXOKRTTA-JNCGISBCSA-N 0 0 496.588 3.944 10 0 JHAERN CCOc1ccc(Oc2cc3c(cc2NC(=O)c2ccccc2OC)n(C)c(=O)c(=O)n3C)cc1 ZINC000033265719 521180686 /nfs/dbraw/zinc/18/06/86/521180686.db2.gz HUNUTFVQDQWLNF-UHFFFAOYSA-N 0 0 475.501 3.689 10 0 JHAERN CCOC(=O)[C@H]1CCCCN1Cn1nc2n(c1=S)c1ccccc1c(=O)n2-c1ccccc1C ZINC000012522765 521286941 /nfs/dbraw/zinc/28/69/41/521286941.db2.gz GLMXILMAZIVPLU-OAQYLSRUSA-N 0 0 477.590 3.853 10 0 JHAERN CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000006286857 521985314 /nfs/dbraw/zinc/98/53/14/521985314.db2.gz KXKKCHJWYJEZRX-UHFFFAOYSA-N 0 0 453.998 3.932 10 0 JHAERN COc1cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1Oc1nnnn1-c1ccccc1 ZINC000013729736 522486259 /nfs/dbraw/zinc/48/62/59/522486259.db2.gz KNXSEIOONLLQDC-JOCHJYFZSA-N 0 0 484.516 3.730 10 0 JHAERN Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCN(Cc4ccc(F)cc4)C3=O)CC2)c(C)c1 ZINC000064950591 524316907 /nfs/dbraw/zinc/31/69/07/524316907.db2.gz XENLYXSFVVKWKU-UHFFFAOYSA-N 0 0 459.587 3.842 10 0 JHAERN COc1nc2c(c(C)nn2-c2cccc(F)c2)c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1 ZINC000046006786 524989567 /nfs/dbraw/zinc/98/95/67/524989567.db2.gz SZZVXDOGADKSOW-UHFFFAOYSA-N 0 0 488.567 3.861 10 0 JHAERN Cc1ccnn1CCC(=O)NCc1nc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)oc1C ZINC000011788327 525777302 /nfs/dbraw/zinc/77/73/02/525777302.db2.gz BKSODIOFWJXWPF-UHFFFAOYSA-N 0 0 493.589 3.803 10 0 JHAERN Cc1c2cc(Cl)ccc2[nH]c1C(=O)N1CCCC[C@H]1CCn1cc(C(=O)NC2CC2)nn1 ZINC000020232023 525951468 /nfs/dbraw/zinc/95/14/68/525951468.db2.gz RNWZKHAERKMUEO-KRWDZBQOSA-N 0 0 454.962 3.698 10 0 JHAERN COc1cccc(CSc2nnc3n2c2ccc(Cl)cc2c(=O)n3CCC(=O)NC(C)C)c1 ZINC000033292134 526070571 /nfs/dbraw/zinc/07/05/71/526070571.db2.gz WALKKUPHWZBQEV-UHFFFAOYSA-N 0 0 485.997 3.913 10 0 JHAERN Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nc4sc5c(c4c(N)n3)CC[C@@H](C)C5)n12 ZINC000040114226 526216554 /nfs/dbraw/zinc/21/65/54/526216554.db2.gz YVSNLGZMKYJTDL-GFCCVEGCSA-N 0 0 477.619 3.894 10 0 JHAERN O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1scnc1-c1ccccc1 ZINC000014990958 526575957 /nfs/dbraw/zinc/57/59/57/526575957.db2.gz GKOYHXUOJGLHBW-RUZDIDTESA-N 0 0 463.559 3.827 10 0 JHAERN O=C(CCn1c2nnc(SCc3cccc(F)c3)n2c2ccccc2c1=O)NC1CCCC1 ZINC000033292079 526669694 /nfs/dbraw/zinc/66/96/94/526669694.db2.gz MIEOOONRSAMMDE-UHFFFAOYSA-N 0 0 465.554 3.925 10 0 JHAERN Cn1c2nnc(SCc3cccc(F)c3)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000033256819 527127467 /nfs/dbraw/zinc/12/74/67/527127467.db2.gz WBVJNEMVFBZHNH-UHFFFAOYSA-N 0 0 451.527 3.685 10 0 JHAERN COc1cc(-c2nc3s/c(=C/c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc(OC)c1OC ZINC000002387438 554178228 /nfs/dbraw/zinc/17/82/28/554178228.db2.gz OMGUXTQXXBCEAH-YBFXNURJSA-N 0 0 451.548 3.689 10 0 JHAERN Cc1cccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c1 ZINC000009831335 555533167 /nfs/dbraw/zinc/53/31/67/555533167.db2.gz PDSDGFDPAHAMQI-UHFFFAOYSA-N 0 0 483.547 3.832 10 0 JHAERN Cc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc1 ZINC000009831333 555533190 /nfs/dbraw/zinc/53/31/90/555533190.db2.gz TUXVEGNEZGEDRA-UHFFFAOYSA-N 0 0 483.547 3.832 10 0 JHAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2cc(OC)ccc2Cl)cc1 ZINC000020248538 555742867 /nfs/dbraw/zinc/74/28/67/555742867.db2.gz UAZVUZZPMYLYEQ-UHFFFAOYSA-N 0 0 450.004 3.888 10 0 JHAERN O=C(NCCn1ccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cc(F)ccc1F ZINC000011789995 555825248 /nfs/dbraw/zinc/82/52/48/555825248.db2.gz YOVJTWDJTYCPCO-IRLDBZIGSA-N 0 0 460.525 3.852 10 0 JHAERN O=C(C1CCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 ZINC000011965757 555871495 /nfs/dbraw/zinc/87/14/95/555871495.db2.gz GCJALNXAJYLUJA-SANMLTNESA-N 0 0 464.541 3.597 10 0 JHAERN COc1ccccc1C1=C(c2cn(CCCNC(=O)OC(C)(C)C)c3ncccc23)C(=O)NC1=O ZINC000003819659 562929272 /nfs/dbraw/zinc/92/92/72/562929272.db2.gz MJSXSLBYCSPRHR-UHFFFAOYSA-N 0 0 476.533 3.527 10 0 JHAERN COc1cccc(C2(CSc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)OCCO2)c1 ZINC000008411497 562939112 /nfs/dbraw/zinc/93/91/12/562939112.db2.gz MCANDKQIEDNXFO-UHFFFAOYSA-N 0 0 460.508 3.763 10 0 JHAERN COc1cccc(CN(C)C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C)c1 ZINC000011974338 562958073 /nfs/dbraw/zinc/95/80/73/562958073.db2.gz QIMDQEQDLYIFSB-UHFFFAOYSA-N 0 0 457.490 3.647 10 0 JHAERN CCOc1ccccc1CN1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)OC ZINC000055074336 569590723 /nfs/dbraw/zinc/59/07/23/569590723.db2.gz HWLNOKAJCNRMPA-MOPGFXCFSA-N 0 0 450.457 3.650 10 0 JHAERN COC(=O)c1cccc(N2C(=O)c3ccccc3C[C@@]2(C)C(=O)NCc2ccc(OC)cc2)c1 ZINC000065074991 569657519 /nfs/dbraw/zinc/65/75/19/569657519.db2.gz OXCQJWCBPRXIFW-MHZLTWQESA-N 0 0 458.514 3.760 10 0 JHAERN O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C1CC1)C1CCC1 ZINC000095559591 569727653 /nfs/dbraw/zinc/72/76/53/569727653.db2.gz CJPMSUUANYLPET-UHFFFAOYSA-N 0 0 450.587 3.653 10 0 in-vitro JHAERN CCN(CC)C(=O)c1cc(NC(=O)C(C)C)ccc1N1CCN(C(=O)c2ccc(OC)cc2)CC1 ZINC000036001062 569745778 /nfs/dbraw/zinc/74/57/78/569745778.db2.gz ZKINYPGDNHNYSU-UHFFFAOYSA-N 0 0 480.609 3.734 10 0 JHAERN COCCNC(=O)[C@@H](C)Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)(C)C)CC2 ZINC000037602610 569797604 /nfs/dbraw/zinc/79/76/04/569797604.db2.gz CFWHFRIMQSBLAM-HXOBKFHXSA-N 0 0 456.558 3.876 10 0 JHAERN COc1cc(NC(=O)CN2c3ncccc3N=C(c3ccccc3)CC2=O)cc(OC)c1OC ZINC000101881921 569807314 /nfs/dbraw/zinc/80/73/14/569807314.db2.gz PPNJMUPIWJMOBH-UHFFFAOYSA-N 0 0 460.490 3.604 10 0 JHAERN COc1ccc(Cl)cc1N1CCN2c3ccccc3C[C@@H](C(=O)NCc3cccnc3)[C@@H]2C1 ZINC000104915981 569846926 /nfs/dbraw/zinc/84/69/26/569846926.db2.gz MJVQLEIHVSXIRO-QPPBQGQZSA-N 0 0 462.981 3.928 10 0 JHAERN