smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN(CCN2CCCCC2)C(=O)C(C)C)cc1OCc1nc(CO)cs1 ZINC000036094395 524012499 /nfs/dbraw/zinc/01/24/99/524012499.db2.gz WIGSECDLGOITKD-UHFFFAOYSA-N 0 3 461.628 3.694 10 0 JHAEHN CCN1CCC[C@@H]1CNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000064873898 569641229 /nfs/dbraw/zinc/64/12/29/569641229.db2.gz WZDNTSZMRYNRLG-XMMPIXPASA-N 0 3 487.648 3.570 10 0 JHAEHN CN(C)CCNC(=O)c1ccc(Cn2ccs/c2=N\C(=O)c2ccc(Cl)c(Cl)c2)o1 ZINC000037436231 569790076 /nfs/dbraw/zinc/79/00/76/569790076.db2.gz SBTJLTBVBMYAHE-GFMRDNFCSA-N 0 3 467.378 3.530 10 0 JHAEHN CCCN1CCN(c2ncnc3sc(C(=O)N4CCN(c5ccccc5F)CC4)c(C)c32)CC1 ZINC000020762687 195218851 /nfs/dbraw/zinc/21/88/51/195218851.db2.gz SIXJIRNUEAFEBM-UHFFFAOYSA-N 0 3 482.629 3.633 10 0 JHAEHN CCN(Cc1ccccc1)C(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121008 521368735 /nfs/dbraw/zinc/36/87/35/521368735.db2.gz SDXJHFJCVHVLRU-UHFFFAOYSA-N 0 3 496.608 3.698 10 0 JHAEHN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1nc3ccccc3nc1C)CC2 ZINC000014748845 523289871 /nfs/dbraw/zinc/28/98/71/523289871.db2.gz ZRPMTFYUUSHEBZ-UHFFFAOYSA-N 0 3 487.604 3.774 10 0 JHAEHN COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccccc1Cl ZINC000039538024 569810173 /nfs/dbraw/zinc/81/01/73/569810173.db2.gz RTXHUKAMTUCXGL-FPOVZHCZSA-N 0 3 469.935 3.854 10 0 JHAEHN COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)COc2ccccc2Cl)CCO3)C1 ZINC000014991346 522457162 /nfs/dbraw/zinc/45/71/62/522457162.db2.gz NNGVIHJIAOMYDG-HXUWFJFHSA-N 0 3 458.986 3.998 10 0 JHAEHN COc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)Cc3ccsc3)cc2c(OC)c1OC ZINC000012219111 523066374 /nfs/dbraw/zinc/06/63/74/523066374.db2.gz ODDQVNNUSLWPGY-UHFFFAOYSA-N 0 3 486.638 3.521 10 0 JHAEHN CC(C)CNC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000020351464 555779946 /nfs/dbraw/zinc/77/99/46/555779946.db2.gz DKFLICZQOOGDHD-JYFHCDHNSA-N 0 3 481.660 3.786 10 0 JHAEHN COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1 ZINC000032553586 556444642 /nfs/dbraw/zinc/44/46/42/556444642.db2.gz RQGJWDLSTUNODZ-RTWAWAEBSA-N 0 3 469.935 3.854 10 0 JHAEHN COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000003797444 562928395 /nfs/dbraw/zinc/92/83/95/562928395.db2.gz GZJHZWDNNABIOE-PGRDOPGGSA-N 0 3 464.484 3.880 10 0 JHAEHN Cc1ccc([C@H]2c3cc(O[C@@H](C)C(=O)NCCN4CCCC4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000034686385 569645243 /nfs/dbraw/zinc/64/52/43/569645243.db2.gz QBJOFOVSRJNMNG-IDISGSTGSA-N 0 3 475.633 3.858 10 0 JHAEHN CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccn1-c1cccnc1)CC2 ZINC000014731819 521527817 /nfs/dbraw/zinc/52/78/17/521527817.db2.gz RHOIXQQRHRMPFL-UHFFFAOYSA-N 0 3 473.577 3.700 10 0 JHAEHN COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccnc3ccccc13)CC2 ZINC000014743943 523802056 /nfs/dbraw/zinc/80/20/56/523802056.db2.gz ZAHMQSNBSAQCIG-UHFFFAOYSA-N 0 3 472.589 3.723 10 0 JHAEHN COc1cccc(OC[C@@H](O)CNC(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 ZINC000014998031 526234290 /nfs/dbraw/zinc/23/42/90/526234290.db2.gz ARNUQRQSDKFAQI-HOFKKMOUSA-N 0 3 476.573 3.577 10 0 JHAEHN Cc1nc(N2CCC(N3CCC[C@H](C(=O)CC(C)C)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000014991838 526962472 /nfs/dbraw/zinc/96/24/72/526962472.db2.gz OQEHTHAXODKAAV-IBGZPJMESA-N 0 3 472.655 3.638 10 0 JHAEHN O=C(c1ccc(N2CCC(NCc3nc4ccccc4s3)CC2)cc1)N1CCC[C@@H](O)C1 ZINC000012163498 555931917 /nfs/dbraw/zinc/93/19/17/555931917.db2.gz YRVVUIOOOQCQSK-OAQYLSRUSA-N 0 3 450.608 3.652 10 0 JHAEHN CN1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)NCCc2c[nH]c3ccccc23)CC1 ZINC000023360643 556048966 /nfs/dbraw/zinc/04/89/66/556048966.db2.gz IEVCVSMBEMUVNB-LITSAYRRSA-N 0 3 487.692 3.745 10 0 JHAEHN COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)c3ccccc3)c2=O)c1F ZINC000028470431 563065343 /nfs/dbraw/zinc/06/53/43/563065343.db2.gz LHWQBUMJKGGLOH-JOCHJYFZSA-N 0 3 481.474 3.851 10 0 JHAEHN O=C(NCCN1CCCC1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251465 526305878 /nfs/dbraw/zinc/30/58/78/526305878.db2.gz NFLATQNZBJJTQA-UHFFFAOYSA-N 0 3 453.387 3.572 10 0 JHAEHN CC1(C)O[C@H]2O[C@@H]([C@H](N)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O1 ZINC000013348263 555378290 /nfs/dbraw/zinc/37/82/90/555378290.db2.gz QDIJKOKPHRCUSP-PUHDZGQXSA-N 0 3 461.558 3.560 10 0 in-vitro JHAEHN COCCNC(=O)[C@@H]1C[C@@H](NCc2ccc(OCc3ccccc3)cc2)CN1Cc1ccccc1 ZINC000020598504 555840427 /nfs/dbraw/zinc/84/04/27/555840427.db2.gz IGMRCAPTSXCAEN-IAPPQJPRSA-N 0 3 473.617 3.761 10 0 JHAEHN CN(Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015000862 555845321 /nfs/dbraw/zinc/84/53/21/555845321.db2.gz NJCQTDRCOQHRGD-MUUNZHRXSA-N 0 3 488.632 3.569 10 0 JHAEHN Cc1ccc([C@H]2c3cc(O[C@H](C)C(=O)NCCN4CCCC4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000034686387 569645315 /nfs/dbraw/zinc/64/53/15/569645315.db2.gz QBJOFOVSRJNMNG-ZBLYBZFDSA-N 0 3 475.633 3.858 10 0 JHAEHN CC[N@@H+]1CCC[C@H](CN(C)C(=O)c2cc([N-]S(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1 ZINC000299762878 570174789 /nfs/dbraw/zinc/17/47/89/570174789.db2.gz CVGIQOPHPRRZBM-LJQANCHMSA-N 0 3 497.665 3.806 10 0 JHAEHN CC[N@H+]1CCC[C@H](CN(C)C(=O)c2cc([N-]S(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1 ZINC000299762878 570174790 /nfs/dbraw/zinc/17/47/90/570174790.db2.gz CVGIQOPHPRRZBM-LJQANCHMSA-N 0 3 497.665 3.806 10 0 JHAEHN CCN1CCN(CCCNC(=O)c2cc3c(s2)-c2c(C)nn(-c4ccccc4)c2CC3)CC1 ZINC000033266753 521681561 /nfs/dbraw/zinc/68/15/61/521681561.db2.gz VQPLHFGDFXDYIM-UHFFFAOYSA-N 0 3 463.651 3.765 10 0 JHAEHN COCCNC(=O)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccc(Cl)cc1 ZINC000023158590 556026164 /nfs/dbraw/zinc/02/61/64/556026164.db2.gz JANXLMITUDACJN-CTNGQTDRSA-N 0 3 469.935 3.854 10 0 JHAEHN CCCOc1c(Br)cc(CNCCCN2CCOCC2)cc1Br ZINC000020967566 195257326 /nfs/dbraw/zinc/25/73/26/195257326.db2.gz MATYJYGVPDTFGF-UHFFFAOYSA-N 0 3 450.215 3.812 10 0 JHAEHN COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cccn1-c1ccccn1)CC2 ZINC000014746851 523288636 /nfs/dbraw/zinc/28/86/36/523288636.db2.gz OLVVGCUJKXYJJM-UHFFFAOYSA-N 0 3 487.604 3.708 10 0 JHAEHN COc1cc(Br)cc(CNCCCSc2nnnn2C)c1OCc1ccccc1 ZINC000010475437 555719162 /nfs/dbraw/zinc/71/91/62/555719162.db2.gz BVISEWGQMKFCPD-UHFFFAOYSA-N 0 3 478.416 3.832 10 0 JHAEHN COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)COc2ccccc2Cl)CCO3)C1 ZINC000014991348 522832302 /nfs/dbraw/zinc/83/23/02/522832302.db2.gz NNGVIHJIAOMYDG-FQEVSTJZSA-N 0 3 458.986 3.998 10 0 JHAEHN Cc1cnc(-n2ncc(C(=O)N(C)C[C@H]3CCCN(C)C3)c2C2CC2)nc1-c1cccs1 ZINC000011995377 562958214 /nfs/dbraw/zinc/95/82/14/562958214.db2.gz NQVNQDNPUXBOQX-KRWDZBQOSA-N 0 3 450.612 3.990 10 0 JHAEHN Cc1cc(-c2ccnc(-n3ncc(C(=O)NC[C@H]4CCCN(C)C4)c3C3CC3)n2)c(C)s1 ZINC000011995820 562958268 /nfs/dbraw/zinc/95/82/68/562958268.db2.gz REAHBUFZPJQDCS-QGZVFWFLSA-N 0 3 450.612 3.957 10 0 JHAEHN Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cn3)ncc12 ZINC000013641637 562980294 /nfs/dbraw/zinc/98/02/94/562980294.db2.gz DZCHDINWDGTTBZ-UHFFFAOYSA-N 0 3 484.402 3.526 10 0 JHAEHN Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21 ZINC000038383419 563134116 /nfs/dbraw/zinc/13/41/16/563134116.db2.gz ABLYXLXBJMBVQN-JOCHJYFZSA-N 0 3 493.011 3.777 10 0 JHAEHN COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2cccc(O)c2)CC3)cc1 ZINC000014754552 523944530 /nfs/dbraw/zinc/94/45/30/523944530.db2.gz RESUCPWWBROWMS-UHFFFAOYSA-N 0 3 451.567 3.651 10 0 JHAEHN Cc1ccc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5COCCO5)cc4c3)CC2)c1 ZINC000014993124 524102304 /nfs/dbraw/zinc/10/23/04/524102304.db2.gz JQDIOYBPZWIGBH-XMMPIXPASA-N 0 3 478.589 3.678 10 0 JHAEHN COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000014971836 524450496 /nfs/dbraw/zinc/45/04/96/524450496.db2.gz MFUSXZXOGLELIB-JOCHJYFZSA-N 0 3 464.562 3.834 10 0 JHAEHN Cc1cnc(-n2ncc(C(=O)N(C)C[C@@H]3CCCN(C)C3)c2C2CC2)nc1-c1cccs1 ZINC000011995376 562958228 /nfs/dbraw/zinc/95/82/28/562958228.db2.gz NQVNQDNPUXBOQX-QGZVFWFLSA-N 0 3 450.612 3.990 10 0 JHAEHN Cc1ccc(/C=C/C(=O)NCCCN2CCN(CCCNC(=O)/C=C\c3ccc(C)cc3)CC2)cc1 ZINC000033456353 525950899 /nfs/dbraw/zinc/95/08/99/525950899.db2.gz GCOPKPUYCKRHKU-VCFJNTAESA-N 0 3 488.676 3.660 10 0 JHAEHN Cn1nnnc1SCCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730702 555603480 /nfs/dbraw/zinc/60/34/80/555603480.db2.gz LHONHLJXVGBSBT-UHFFFAOYSA-N 0 3 473.194 3.877 10 0 JHAEHN COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cccc(OC)c3)C2)cc1 ZINC000012278842 525109224 /nfs/dbraw/zinc/10/92/24/525109224.db2.gz QOHNNJUCXUBXJB-RPBOFIJWSA-N 0 3 469.651 3.603 10 0 JHAEHN Cc1nc(N2CCC(N3CCC[C@@H](C(=O)CC(C)C)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000014991836 526963379 /nfs/dbraw/zinc/96/33/79/526963379.db2.gz OQEHTHAXODKAAV-LJQANCHMSA-N 0 3 472.655 3.638 10 0 JHAEHN CCc1nnc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c2cc3cc(F)ccc3n21 ZINC000008912004 554801407 /nfs/dbraw/zinc/80/14/07/554801407.db2.gz AZVFHSYZGNWZMR-UHFFFAOYSA-N 0 3 461.541 3.744 10 0 JHAEHN COc1cc(Br)cc(CNCCCSc2nnnn2-c2ccccc2)c1OC ZINC000020933900 195252159 /nfs/dbraw/zinc/25/21/59/195252159.db2.gz RNWLTGIDCQPKLX-UHFFFAOYSA-N 0 3 464.389 3.714 10 0 JHAEHN COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc(-c3ccco3)cc1)CC2 ZINC000014753629 523803166 /nfs/dbraw/zinc/80/31/66/523803166.db2.gz LDPOGJMJLPKDTG-UHFFFAOYSA-N 0 3 474.561 3.787 10 0 JHAEHN COc1cccc(OC[C@H](O)CNC(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 ZINC000014998034 526235549 /nfs/dbraw/zinc/23/55/49/526235549.db2.gz ARNUQRQSDKFAQI-KCWPFWIISA-N 0 3 476.573 3.577 10 0 JHAEHN COc1cccc(CN2C[C@@H](NCc3ccccc3C(F)(F)F)C[C@H]2C(=O)NC(C)C)c1OC ZINC000020256475 555743859 /nfs/dbraw/zinc/74/38/59/555743859.db2.gz HHEXXIZLNNIXTJ-FPOVZHCZSA-N 0 3 479.543 3.980 10 0 JHAEHN CN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000015000858 555845409 /nfs/dbraw/zinc/84/54/09/555845409.db2.gz NJCQTDRCOQHRGD-NDEPHWFRSA-N 0 3 488.632 3.569 10 0 JHAEHN Cc1cc(-c2ccnc(-n3ncc(C(=O)NC[C@@H]4CCCN(C)C4)c3C3CC3)n2)c(C)s1 ZINC000011995819 562958260 /nfs/dbraw/zinc/95/82/60/562958260.db2.gz REAHBUFZPJQDCS-KRWDZBQOSA-N 0 3 450.612 3.957 10 0 JHAEHN Cc1nn(-c2ccc(F)cc2)c2nc(N3CCC[C@H](C(=O)NCCN4CCCCC4)C3)sc12 ZINC000065081494 569660129 /nfs/dbraw/zinc/66/01/29/569660129.db2.gz QALLWJZZLBVNHO-SFHVURJKSA-N 0 3 470.618 3.748 10 0 JHAEHN CN(C)CCNC(=O)c1ccc(Cn2ccs/c2=N\C(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000037435934 569790001 /nfs/dbraw/zinc/79/00/01/569790001.db2.gz DQTZJAOCDZWBKI-ROMGYVFFSA-N 0 3 477.417 3.937 10 0 JHAEHN CC1(C)O[C@H]2O[C@@H]([C@@H](N)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O1 ZINC000044960153 520612716 /nfs/dbraw/zinc/61/27/16/520612716.db2.gz QDIJKOKPHRCUSP-WBAQKLHDSA-N 0 3 461.558 3.560 10 0 in-vitro JHAEHN COc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)c3ccccc3F)cc2c(OC)c1OC ZINC000014962235 523067993 /nfs/dbraw/zinc/06/79/93/523067993.db2.gz BMRDVRKVKWBFJM-UHFFFAOYSA-N 0 3 484.572 3.670 10 0 JHAEHN Cn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1ccc(CN3CCCCC3)s1)C2 ZINC000014746362 527546301 /nfs/dbraw/zinc/54/63/01/527546301.db2.gz HPPYHSFMFSGLGO-UHFFFAOYSA-N 0 3 463.651 3.956 10 0 JHAEHN COc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1 ZINC000020256555 555744105 /nfs/dbraw/zinc/74/41/05/555744105.db2.gz CRYZEZCDINCVRF-QHCPKHFHSA-N 0 3 464.562 3.834 10 0 JHAEHN Cc1ccc([C@@H]2c3cc(O[C@H](C)C(=O)NCCN4CCCC4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000034686386 569645291 /nfs/dbraw/zinc/64/52/91/569645291.db2.gz QBJOFOVSRJNMNG-JIPXPUAJSA-N 0 3 475.633 3.858 10 0 JHAEHN O=C(NCc1ccccc1F)c1ccc(N2CCC(N3CCCN(c4ncccn4)CC3)CC2)cc1 ZINC000012247480 526752579 /nfs/dbraw/zinc/75/25/79/526752579.db2.gz QYPXTEYDBZXAAK-UHFFFAOYSA-N 0 3 488.611 3.727 10 0 JHAEHN Cc1ccc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5COCCO5)cc4c3)CC2)c1 ZINC000014993126 524102256 /nfs/dbraw/zinc/10/22/56/524102256.db2.gz JQDIOYBPZWIGBH-DEOSSOPVSA-N 0 3 478.589 3.678 10 0 JHAEHN Cc1c(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)sc2ncnc(N[C@H]3CCOC3)c12 ZINC000014974897 525570261 /nfs/dbraw/zinc/57/02/61/525570261.db2.gz BRYGTXXDWHKUHD-FQEVSTJZSA-N 0 3 477.634 3.863 10 0 JHAEHN Cc1nn(-c2ccc(F)cc2)c2nc(N3CCC[C@@H](C(=O)NCCN4CCCCC4)C3)sc12 ZINC000065081496 527529803 /nfs/dbraw/zinc/52/98/03/527529803.db2.gz QALLWJZZLBVNHO-GOSISDBHSA-N 0 3 470.618 3.748 10 0 JHAEHN CC1(C)O[C@H]2O[C@@H]([C@H](N)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@@H]2O1 ZINC000013348271 555378249 /nfs/dbraw/zinc/37/82/49/555378249.db2.gz QDIJKOKPHRCUSP-ABYVZCGDSA-N 0 3 461.558 3.560 10 0 in-vitro JHAEHN CCOc1c(CNCCSc2nnnn2-c2ccccc2)cc(Br)cc1OC ZINC000010475407 555718921 /nfs/dbraw/zinc/71/89/21/555718921.db2.gz BJXSOWVIRQRWFR-UHFFFAOYSA-N 0 3 464.389 3.714 10 0 JHAEHN COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1cccc(Cl)c1 ZINC000032565295 556445197 /nfs/dbraw/zinc/44/51/97/556445197.db2.gz WFOPJNHILWZHEQ-SFTDATJTSA-N 0 3 469.935 3.854 10 0 JHAEHN Cc1s/c(=N\C(=O)c2cccc(C)c2)n(Cc2ccc(C(=O)NCCN(C)C)cc2)c1C ZINC000095927247 569730492 /nfs/dbraw/zinc/73/04/92/569730492.db2.gz AYPZLZJYRWDBKE-RFBIWTDZSA-N 0 3 450.608 3.556 10 0 JHAEHN COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)o2)cc1 ZINC000020735486 195212470 /nfs/dbraw/zinc/21/24/70/195212470.db2.gz OOLZELRERXKFIL-UHFFFAOYSA-N 0 3 468.575 3.657 10 0 JHAEHN CC(C)NC(=O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000014888424 519704118 /nfs/dbraw/zinc/70/41/18/519704118.db2.gz VSFOVXNOTFVFIV-UKILVPOCSA-N 0 3 467.633 3.538 10 0 JHAEHN COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3c[nH]c4ccccc34)CC2)C1=O ZINC000014542729 523802213 /nfs/dbraw/zinc/80/22/13/523802213.db2.gz MKDFIRVRUCOZRF-UHFFFAOYSA-N 0 3 460.578 3.656 10 0 JHAEHN CCOc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F ZINC000013729974 555602910 /nfs/dbraw/zinc/60/29/10/555602910.db2.gz VSEDKLHPBUMFQJ-UHFFFAOYSA-N 0 3 458.555 3.783 10 0 JHAEHN COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873858 195235417 /nfs/dbraw/zinc/23/54/17/195235417.db2.gz DQXJZUATCPTIAD-UHFFFAOYSA-N 0 3 478.416 3.751 10 0 JHAEHN COC(=O)CC[C@H]1CN(Cc2cccc(F)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000015068565 555868440 /nfs/dbraw/zinc/86/84/40/555868440.db2.gz MMITUQZCKLTNMX-XUZZJYLKSA-N 0 3 457.565 3.931 10 0 JHAEHN COc1cc2nc(N3CCOCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC ZINC000036382103 563127959 /nfs/dbraw/zinc/12/79/59/563127959.db2.gz VNFLAUPKYSXJGU-UHFFFAOYSA-N 0 3 463.582 3.560 10 0 JHAEHN CCN1CCC[C@H]1CNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)CC1 ZINC000064873900 569641224 /nfs/dbraw/zinc/64/12/24/569641224.db2.gz WZDNTSZMRYNRLG-DEOSSOPVSA-N 0 3 487.648 3.570 10 0 JHAEHN Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCCN1CCCC1)nc2-c1ccc2c(c1)OCO2 ZINC000037375995 569784357 /nfs/dbraw/zinc/78/43/57/569784357.db2.gz CGPLLZAUVYHWRX-UHFFFAOYSA-N 0 3 477.956 3.955 10 0 JHAEHN COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C(C)=C/c1ccco1)CC2 ZINC000014536387 555825670 /nfs/dbraw/zinc/82/56/70/555825670.db2.gz VMQPPLAQGSZADE-CAPFRKAQSA-N 0 3 467.566 3.637 10 0 JHAEHN O=C(c1ccc(N2CCC(N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1)N1CCC[C@@H](O)C1 ZINC000022917729 555971314 /nfs/dbraw/zinc/97/13/14/555971314.db2.gz GCZKIDJGDYCXOQ-VSFUMNRQSA-N 0 3 488.676 3.583 10 0 JHAEHN Cc1ccc([C@@H]2c3cc(O[C@@H](C)C(=O)NCCN4CCCC4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000034686384 569645312 /nfs/dbraw/zinc/64/53/12/569645312.db2.gz QBJOFOVSRJNMNG-KDYSTLNUSA-N 0 3 475.633 3.858 10 0 JHAEHN CC1(C)[C@@H]2C[C@H]1C(CN1CCOc3ccc(CN4CCN(c5ncccn5)CC4)cc3C1)=CC2 ZINC000014967752 520645415 /nfs/dbraw/zinc/64/54/15/520645415.db2.gz WPRZDKOUKHMMLN-DQEYMECFSA-N 0 3 459.638 3.986 10 0 JHAEHN Cc1nc(N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000014987995 526963053 /nfs/dbraw/zinc/96/30/53/526963053.db2.gz JMPDACAGSCOUQU-UHFFFAOYSA-N 0 3 498.624 3.993 10 0 JHAEHN O=C(c1ccc(N2CCC(N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1)N1CCC[C@H](O)C1 ZINC000022917735 555971541 /nfs/dbraw/zinc/97/15/41/555971541.db2.gz GCZKIDJGDYCXOQ-NWORQVMXSA-N 0 3 488.676 3.583 10 0 JHAEHN CN(Cc1cccnc1)C(=O)[C@@H]1CCC[C@@H](NCc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 ZINC000096113468 560061264 /nfs/dbraw/zinc/06/12/64/560061264.db2.gz RCTYESPVDMHWGC-IFMALSPDSA-N 0 3 476.543 3.866 10 0 JHAEHN Cc1nc2ccccn2c(=O)c1CCN1CCC(Nc2nc3cccnc3n2Cc2ccco2)CC1 ZINC000004214938 562932699 /nfs/dbraw/zinc/93/26/99/562932699.db2.gz LNSHWIZFFHXFPQ-UHFFFAOYSA-N 0 3 483.576 3.508 10 0 in-man JHAEHN CN(C)CCNC(=O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCCC3)n2)o1 ZINC000036038837 521786354 /nfs/dbraw/zinc/78/63/54/521786354.db2.gz NAWPPYSVFURNHA-UHFFFAOYSA-N 0 3 451.596 3.921 10 0 JHAEHN COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cc(OC)ccc3OC)C2)cc1 ZINC000014979725 525109622 /nfs/dbraw/zinc/10/96/22/525109622.db2.gz RMWOMQUSMMNNGY-RPBOFIJWSA-N 0 3 499.677 3.612 10 0 JHAEHN CC1(C)O[C@H]2O[C@@H]([C@@H](N)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H]2O1 ZINC000014418339 555813908 /nfs/dbraw/zinc/81/39/08/555813908.db2.gz QDIJKOKPHRCUSP-QJJBCJIQSA-N 0 3 461.558 3.560 10 0 in-vitro JHAEHN Cc1oc(-c2cccc(NC(=O)[C@H]3CCCN(C)C3)c2)nc1CNC(=O)c1coc2c1C(=O)CCC2 ZINC000012005047 555883499 /nfs/dbraw/zinc/88/34/99/555883499.db2.gz FSUJLVNWOVTEEK-SFHVURJKSA-N 0 3 490.560 3.972 10 0 JHAEHN Cc1nc2ccccc2nc1CN1CCC2(C[C@@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000012132628 555912289 /nfs/dbraw/zinc/91/22/89/555912289.db2.gz UCMFGDFIGVUHJN-HSZRJFAPSA-N 0 3 455.606 3.889 10 0 JHAEHN COc1cc(Cl)cc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1 ZINC000020476723 522541549 /nfs/dbraw/zinc/54/15/49/522541549.db2.gz UHFLKSJJDPQHEY-UHFFFAOYSA-N 0 3 460.983 3.907 10 0 JHAEHN CCCCN(C)C(=O)c1cc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CC[NH2+]CC1 ZINC000033121268 520392856 /nfs/dbraw/zinc/39/28/56/520392856.db2.gz BVNRQMJKXWXVFW-UHFFFAOYSA-N 0 3 483.009 3.562 10 0 JHAEHN O=C(c1ccc2c(=O)[nH]c3c(-c4cccc(F)c4)nnn3c2c1)N1CCN(C2CCCCC2)CC1 ZINC000033249247 526720637 /nfs/dbraw/zinc/72/06/37/526720637.db2.gz ZBOXXLKMIRGAJU-UHFFFAOYSA-N 0 3 474.540 3.880 10 0 JHAEHN CC(=O)n1cc(CN2CCC3(CC2)C(=O)N(CCc2ccccc2)C(=O)N3C)c2ccccc21 ZINC000014535562 555824255 /nfs/dbraw/zinc/82/42/55/555824255.db2.gz DLRXKQXAFUHZHB-UHFFFAOYSA-N 0 3 458.562 3.773 10 0 JHAEHN COc1ccccc1/C=C/CN1CCC(O)(c2ccc3oc(C(=O)N4CCN(C)CC4)cc3c2)CC1 ZINC000012041715 555893988 /nfs/dbraw/zinc/89/39/88/555893988.db2.gz ASBVPWYHCJKFLK-FNORWQNLSA-N 0 3 489.616 3.826 10 0 JHAEHN COc1cccc(CNCCCSc2nnnn2C)c1OCc1ccc(F)cc1Cl ZINC000020876295 195235955 /nfs/dbraw/zinc/23/59/55/195235955.db2.gz GSITZOXNZOHKPY-UHFFFAOYSA-N 0 3 451.955 3.862 10 0 JHAEHN COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc3ncccc13)CC2 ZINC000014532895 523801804 /nfs/dbraw/zinc/80/18/04/523801804.db2.gz FLTPCARSBMZPSZ-UHFFFAOYSA-N 0 3 488.588 3.689 10 0 JHAEHN CCN1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 ZINC000012129093 555910969 /nfs/dbraw/zinc/91/09/69/555910969.db2.gz VDEQJUARHVPUSQ-SFHVURJKSA-N 0 3 472.549 3.812 10 0 JHAEHN COc1ccc([C@H]2CNC(=O)C2)cc1OCCCN1CCC(C(=O)c2ccc(F)cc2)CC1 ZINC000003775733 562927711 /nfs/dbraw/zinc/92/77/11/562927711.db2.gz JDYWZVJXSMADHP-OAQYLSRUSA-N 0 3 454.542 3.802 10 0 in-man JHAEHN CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)ccn2)CC1 ZINC000049154963 519591343 /nfs/dbraw/zinc/59/13/43/519591343.db2.gz XZSWNNACNLFVIJ-QHCPKHFHSA-N 0 3 460.582 3.570 10 0 biogenic JHAEHN COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(C(C)C)C(=O)N3CCc2ccc(OC)cc2)cc1 ZINC000014741874 522004877 /nfs/dbraw/zinc/00/48/77/522004877.db2.gz NVHGQLROLNLBFC-UHFFFAOYSA-N 0 3 493.604 3.732 10 0 JHAEHN CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 ZINC000012129078 555911074 /nfs/dbraw/zinc/91/10/74/555911074.db2.gz VDEQJUARHVPUSQ-GOSISDBHSA-N 0 3 472.549 3.812 10 0 JHAEHN Cc1nc2ccccc2nc1CN1CCC2(C[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000012132640 555912265 /nfs/dbraw/zinc/91/22/65/555912265.db2.gz UCMFGDFIGVUHJN-QHCPKHFHSA-N 0 3 455.606 3.889 10 0 JHAEHN CN(C)CCNC(=O)CCN(Cc1ccccc1)C(=O)c1csc(Nc2ccccc2)n1 ZINC000037426256 569789183 /nfs/dbraw/zinc/78/91/83/569789183.db2.gz AHYRCSQMKVDUIU-UHFFFAOYSA-N 0 3 451.596 3.597 10 0 JHAEHN COc1cc(Cn2c(C(=O)NCCN(C)C)cc3sc(Br)cc32)cc(OC)c1 ZINC000037541663 522561553 /nfs/dbraw/zinc/56/15/53/522561553.db2.gz DNOJKRGZQQBAAI-UHFFFAOYSA-N 0 3 466.401 3.822 10 0 JHAEHN Cc1c(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)sc2ncnc(N[C@@H]3CCOC3)c12 ZINC000014974894 525570821 /nfs/dbraw/zinc/57/08/21/525570821.db2.gz BRYGTXXDWHKUHD-HXUWFJFHSA-N 0 3 477.634 3.863 10 0 JHAEHN O=C(c1cn(C2CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2)nn1)N1CCOCC1 ZINC000012280977 526863804 /nfs/dbraw/zinc/86/38/04/526863804.db2.gz ZBGNIPRACYTWTJ-UHFFFAOYSA-N 0 3 455.946 3.501 10 0 JHAEHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)N1CCN(C2CCCCC2)CC1 ZINC000020378157 526665621 /nfs/dbraw/zinc/66/56/21/526665621.db2.gz HCYDSDQZRUZLOB-UHFFFAOYSA-N 0 3 498.631 3.502 10 0 JHAEHN COC(=O)c1ccc(CN2CCC3(C[C@@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000012037495 555890777 /nfs/dbraw/zinc/89/07/77/555890777.db2.gz HEVBAGMKYPTJQY-KKGOCVRDSA-N 0 3 487.644 3.933 10 0 JHAEHN CCn1c2ccccc2nc(N2CCC(C(=O)NC[C@H]3CCN(Cc4ccc(C)cc4)C3)CC2)c1=O ZINC000064873729 569641119 /nfs/dbraw/zinc/64/11/19/569641119.db2.gz SZZOVKGLNWUDKY-HSZRJFAPSA-N 0 3 487.648 3.580 10 0 JHAEHN Cc1ccc(/C=C\C(=O)NCCCN2CCN(CCCNC(=O)/C=C\c3ccc(C)cc3)CC2)cc1 ZINC000033456351 525961963 /nfs/dbraw/zinc/96/19/63/525961963.db2.gz GCOPKPUYCKRHKU-VMNXYWKNSA-N 0 3 488.676 3.660 10 0 JHAEHN Cc1oc(-c2cccc(NC(=O)[C@@H]3CCCN(C)C3)c2)nc1CNC(=O)c1coc2c1C(=O)CCC2 ZINC000012005041 555883424 /nfs/dbraw/zinc/88/34/24/555883424.db2.gz FSUJLVNWOVTEEK-GOSISDBHSA-N 0 3 490.560 3.972 10 0 JHAEHN COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(Cl)c1 ZINC000032577619 556445512 /nfs/dbraw/zinc/44/55/12/556445512.db2.gz RQGJWDLSTUNODZ-SFTDATJTSA-N 0 3 469.935 3.854 10 0 JHAEHN O=C(c1ccc(N2CCC(NCc3nc4ccccc4s3)CC2)cc1)N1CCC[C@H](O)C1 ZINC000012163505 555931936 /nfs/dbraw/zinc/93/19/36/555931936.db2.gz YRVVUIOOOQCQSK-NRFANRHFSA-N 0 3 450.608 3.652 10 0 JHAEHN Cc1cs/c(=N\C(=O)c2ccccc2Cl)n1Cc1ccccc1C(=O)NCCN(C)C ZINC000040388338 569824508 /nfs/dbraw/zinc/82/45/08/569824508.db2.gz SXRWXQHGVHKDEV-RWEWTDSWSA-N 0 3 456.999 3.592 10 0 JHAEHN COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000014971831 524448879 /nfs/dbraw/zinc/44/88/79/524448879.db2.gz MFUSXZXOGLELIB-QFIPXVFZSA-N 0 3 464.562 3.834 10 0 JHAEHN COc1ccc([C@@H]2CNC(=O)C2)cc1OCCCN1CCC(C(=O)c2ccc(F)cc2)CC1 ZINC000013883416 555640612 /nfs/dbraw/zinc/64/06/12/555640612.db2.gz JDYWZVJXSMADHP-NRFANRHFSA-N 0 3 454.542 3.802 10 0 in-man JHAEHN COc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1 ZINC000020256558 555744175 /nfs/dbraw/zinc/74/41/75/555744175.db2.gz CRYZEZCDINCVRF-HSZRJFAPSA-N 0 3 464.562 3.834 10 0 JHAEHN COCCNC(=O)[C@@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccc(Cl)cc1 ZINC000023362574 556049446 /nfs/dbraw/zinc/04/94/46/556049446.db2.gz AWBPTQRSJALRJU-RTWAWAEBSA-N 0 3 469.935 3.854 10 0 JHAEHN CC[N@@H+]1CCC[C@@H](CN(C)C(=O)c2cc([N-]S(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1 ZINC000299762877 570174869 /nfs/dbraw/zinc/17/48/69/570174869.db2.gz CVGIQOPHPRRZBM-IBGZPJMESA-N 0 3 497.665 3.806 10 0 JHAEHN CC[N@H+]1CCC[C@@H](CN(C)C(=O)c2cc([N-]S(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)C1 ZINC000299762877 570174871 /nfs/dbraw/zinc/17/48/71/570174871.db2.gz CVGIQOPHPRRZBM-IBGZPJMESA-N 0 3 497.665 3.806 10 0 JHAEHN CC(C)(C)C(=O)Nc1cnc(N2CCNCC2)c(C(=O)N2CCC(Cc3ccccc3)CC2)c1 ZINC000065025403 518592826 /nfs/dbraw/zinc/59/28/26/518592826.db2.gz PMTIGIYHZHWZAO-UHFFFAOYSA-N 0 3 463.626 3.571 10 0 JHAEHN CCCSc1ccccc1N1CCN(CCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000004217575 520568255 /nfs/dbraw/zinc/56/82/55/520568255.db2.gz CDNFCUXEJDEBEX-UHFFFAOYSA-N 0 3 452.624 3.794 10 0 in-man JHAEHN COC(=O)[C@@H]1CC(=O)N(OCc2ccc3ccccc3c2)C12CCN(CCCSC)CC2 ZINC000072161571 523669143 /nfs/dbraw/zinc/66/91/43/523669143.db2.gz MWLUQYWCFIUODY-QFIPXVFZSA-N 0 3 456.608 3.881 10 0 JHAEHN COC(=O)c1ccc(CN2CCC3(C[C@H]3C(=O)N3CCN(C/C=C/c4ccccc4)CC3)CC2)cc1 ZINC000012037498 555890757 /nfs/dbraw/zinc/89/07/57/555890757.db2.gz HEVBAGMKYPTJQY-RSCNSQJMSA-N 0 3 487.644 3.933 10 0 JHAEHN CCn1c2ccccc2nc(N2CCC(C(=O)NC[C@@H]3CCN(Cc4ccc(C)cc4)C3)CC2)c1=O ZINC000064873726 569641138 /nfs/dbraw/zinc/64/11/38/569641138.db2.gz SZZOVKGLNWUDKY-QHCPKHFHSA-N 0 3 487.648 3.580 10 0 JHAEHN COc1cccc(-c2csc(C3=C(N)N(C4CCN(Cc5ccccc5)CC4)CC3=O)n2)c1 ZINC000034769521 569659069 /nfs/dbraw/zinc/65/90/69/569659069.db2.gz CIKUSWFCIFUOPP-UHFFFAOYSA-N 0 3 460.603 3.995 10 0 JHAEHN CCNC(=O)[C@@H]1C[C@@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1cccc(OC)c1OC ZINC000039551040 569810219 /nfs/dbraw/zinc/81/02/19/569810219.db2.gz MDLDEAGRDDUDSI-UXHICEINSA-N 0 3 465.516 3.591 10 0 JHAEHN