smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCCNC(=O)NC[C@@H]3CC[N@H+](C(C)C)C3)CC2)cc1 ZINC000743319817 1077028014 /nfs/dbraw/zinc/02/80/14/1077028014.db2.gz ORNLUIOJXDZOLO-FQEVSTJZSA-N 2 1 417.598 2.237 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)C[NH+]3CCCCC3)CC2)cc1 ZINC000743363209 1077033024 /nfs/dbraw/zinc/03/30/24/1077033024.db2.gz NLDQGVGQIRUPCH-HXUWFJFHSA-N 2 1 417.598 2.238 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CCCC34CC[NH+](C)CC4)CC2)cc1 ZINC000768937574 1080865678 /nfs/dbraw/zinc/86/56/78/1080865678.db2.gz URMUBURPOYPSMO-UHFFFAOYSA-N 2 1 415.582 2.087 20 10 HECDMP C[NH+]1CCN(C(=O)CC2CC[NH+](Cc3ccc(N4CCOCC4)c(F)c3)CC2)CC1 ZINC000769339065 1081048068 /nfs/dbraw/zinc/04/80/68/1081048068.db2.gz UKHRAUKPJZAUOC-UHFFFAOYSA-N 2 1 418.557 2.038 20 10 HECDMP COc1ccc(N2CC[NH+](CCCNC(=O)N3CC[C@H]4CC[C@@H](C3)[N@H+]4C)CC2)cc1 ZINC000745348102 1077810976 /nfs/dbraw/zinc/81/09/76/1077810976.db2.gz BIDQKPNCLQHYGV-CTNGQTDRSA-N 2 1 415.582 2.085 20 10 HECDMP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2C[NH+]3CCC[C@H]3CO2)C1 ZINC000767777410 1080083176 /nfs/dbraw/zinc/08/31/76/1080083176.db2.gz TVRJMEOHGSEENL-RBUKOAKNSA-N 2 1 410.562 2.387 20 10 HECDMP CC(C)[NH+]1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)C1 ZINC000767777410 1080083188 /nfs/dbraw/zinc/08/31/88/1080083188.db2.gz TVRJMEOHGSEENL-RBUKOAKNSA-N 2 1 410.562 2.387 20 10 HECDMP CC(C)[NH+]1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2C[N@H+]3CCC[C@H]3CO2)C1 ZINC000767777410 1080083206 /nfs/dbraw/zinc/08/32/06/1080083206.db2.gz TVRJMEOHGSEENL-RBUKOAKNSA-N 2 1 410.562 2.387 20 10 HECDMP CCC[N@H+](C)C[C@H]1CCN(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000745784706 1078642994 /nfs/dbraw/zinc/64/29/94/1078642994.db2.gz YVAPRFOXQOQAFA-HXUWFJFHSA-N 2 1 417.598 2.191 20 10 HECDMP CCC[N@@H+](C)C[C@H]1CCN(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000745784706 1078642998 /nfs/dbraw/zinc/64/29/98/1078642998.db2.gz YVAPRFOXQOQAFA-HXUWFJFHSA-N 2 1 417.598 2.191 20 10 HECDMP CC[N@H+]1C[C@H](C)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C[C@@H]1C ZINC000766245139 1076121394 /nfs/dbraw/zinc/12/13/94/1076121394.db2.gz YVVQKBSDYATAGG-PMACEKPBSA-N 2 1 417.598 2.331 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC3C[C@H]4CCC[C@@H](C3)[N@H+]4C)CC2)cc1 ZINC000743567811 1077074121 /nfs/dbraw/zinc/07/41/21/1077074121.db2.gz TUJGYFGNZHMMJP-VCSGRIEYSA-N 2 1 415.582 2.132 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC3C[C@H]4CCC[C@@H](C3)[N@@H+]4C)CC2)cc1 ZINC000743567811 1077074126 /nfs/dbraw/zinc/07/41/26/1077074126.db2.gz TUJGYFGNZHMMJP-VCSGRIEYSA-N 2 1 415.582 2.132 20 10 HECDMP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)[C@H]3CC[N@@H+](C)[C@@H](C)C3)CC2)cc1 ZINC000745350780 1077811568 /nfs/dbraw/zinc/81/15/68/1077811568.db2.gz NUCGTHFQSGPNJR-FPOVZHCZSA-N 2 1 417.598 2.331 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC3CC[NH+](C(C)(C)C)CC3)CC2)cc1 ZINC000743362447 1077032584 /nfs/dbraw/zinc/03/25/84/1077032584.db2.gz CLPUBURCWHKWOV-UHFFFAOYSA-N 2 1 417.598 2.379 20 10 HECDMP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@H]4CC[C@@H](C3)[N@H+]4C)cc2F)CC1 ZINC000745809466 1078655579 /nfs/dbraw/zinc/65/55/79/1078655579.db2.gz SSTQTIWTDNILPB-MOPGFXCFSA-N 2 1 403.546 2.346 20 10 HECDMP O=C(NCC[NH+]1CCSCC1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000768735929 1080761292 /nfs/dbraw/zinc/76/12/92/1080761292.db2.gz YUUPPTKQGSJFBO-UHFFFAOYSA-N 2 1 417.623 2.067 20 10 HECDMP C[N@@H+](CC(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@H]1CCSC1 ZINC000768911920 1080852553 /nfs/dbraw/zinc/85/25/53/1080852553.db2.gz TULPPMDUAKOTPO-NRFANRHFSA-N 2 1 402.608 2.272 20 10 HECDMP C[C@@H](C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[NH+]1CCSCC1 ZINC000768914915 1080855224 /nfs/dbraw/zinc/85/52/24/1080855224.db2.gz KDKYIEKJFPGFMO-SFHVURJKSA-N 2 1 402.608 2.272 20 10 HECDMP CC[N@@H+]1CC[C@@H](N(C)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@@H](C)C1 ZINC000746313634 1078853716 /nfs/dbraw/zinc/85/37/16/1078853716.db2.gz GFMUHEPLGNVLRL-SIKLNZKXSA-N 2 1 417.598 2.189 20 10 HECDMP CC[N@H+]1CC[C@@H](N(C)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@@H](C)C1 ZINC000746313634 1078853719 /nfs/dbraw/zinc/85/37/19/1078853719.db2.gz GFMUHEPLGNVLRL-SIKLNZKXSA-N 2 1 417.598 2.189 20 10 HECDMP CC[N@H+]1C[C@@H](C)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C[C@H]1C ZINC000766245150 1076121485 /nfs/dbraw/zinc/12/14/85/1076121485.db2.gz YVVQKBSDYATAGG-WOJBJXKFSA-N 2 1 417.598 2.331 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CC[NH+](C4CCCC4)CC3)CC2)cc1 ZINC000743362869 1077032319 /nfs/dbraw/zinc/03/23/19/1077032319.db2.gz LDVRZELBSHVWJM-UHFFFAOYSA-N 2 1 415.582 2.087 20 10 HECDMP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[N@@H+](C)C[C@H]3C(C)C)cc2F)CC1 ZINC000739006797 1076030361 /nfs/dbraw/zinc/03/03/61/1076030361.db2.gz ZZCQKSKKVVIAIM-NRFANRHFSA-N 2 1 405.562 2.449 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)[N@@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000743362689 1077032647 /nfs/dbraw/zinc/03/26/47/1077032647.db2.gz HUIHYIXHYGLJRZ-WOJBJXKFSA-N 2 1 417.598 2.379 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)[N@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000743362689 1077032653 /nfs/dbraw/zinc/03/26/53/1077032653.db2.gz HUIHYIXHYGLJRZ-WOJBJXKFSA-N 2 1 417.598 2.379 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCCC[NH2+]C3CCCCC3)CC2)cc1 ZINC000743363994 1077033068 /nfs/dbraw/zinc/03/30/68/1077033068.db2.gz ZXZHSELMNKUTCT-UHFFFAOYSA-N 2 1 417.598 2.429 20 10 HECDMP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)NC[C@H]2C[NH+]3CCC[C@@H]3CO2)C1 ZINC000767777403 1080083057 /nfs/dbraw/zinc/08/30/57/1080083057.db2.gz TVRJMEOHGSEENL-MOPGFXCFSA-N 2 1 410.562 2.387 20 10 HECDMP CC(C)[NH+]1CCc2c(c3ccccc3n2CC(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)C1 ZINC000767777403 1080083064 /nfs/dbraw/zinc/08/30/64/1080083064.db2.gz TVRJMEOHGSEENL-MOPGFXCFSA-N 2 1 410.562 2.387 20 10 HECDMP CC(C)[NH+]1CCc2c(c3ccccc3n2CC(=O)NC[C@H]2C[N@H+]3CCC[C@@H]3CO2)C1 ZINC000767777403 1080083078 /nfs/dbraw/zinc/08/30/78/1080083078.db2.gz TVRJMEOHGSEENL-MOPGFXCFSA-N 2 1 410.562 2.387 20 10 HECDMP CC[N@@H+]1CC[C@H](N(C)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@H](C)C1 ZINC000746313632 1078853791 /nfs/dbraw/zinc/85/37/91/1078853791.db2.gz GFMUHEPLGNVLRL-KNQAVFIVSA-N 2 1 417.598 2.189 20 10 HECDMP CC[N@H+]1CC[C@H](N(C)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@H](C)C1 ZINC000746313632 1078853799 /nfs/dbraw/zinc/85/37/99/1078853799.db2.gz GFMUHEPLGNVLRL-KNQAVFIVSA-N 2 1 417.598 2.189 20 10 HECDMP COC(=O)c1cc2ccccc2c(C[NH+]2CCN(C(=O)C[NH+]3CCCC3)CC2)c1O ZINC000738162376 1075971358 /nfs/dbraw/zinc/97/13/58/1075971358.db2.gz XWHCARUTGSRRJU-UHFFFAOYSA-N 2 1 411.502 2.072 20 10 HECDMP COc1ccc(N2CC[NH+](CCCNC(=O)N3CC[N@@H+](C)C[C@H]3C(C)C)CC2)cc1 ZINC000738970519 1076028178 /nfs/dbraw/zinc/02/81/78/1076028178.db2.gz QVMGCLHGIYPBRC-QFIPXVFZSA-N 2 1 417.598 2.189 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC2)cc1 ZINC000742948016 1076899638 /nfs/dbraw/zinc/89/96/38/1076899638.db2.gz LEEDYBOXFCDKNC-UHFFFAOYSA-N 2 1 417.598 2.426 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)[N@@H+]3CCC[C@@H](C)C3)CC2)cc1 ZINC000743362546 1077032760 /nfs/dbraw/zinc/03/27/60/1077032760.db2.gz FOMRLECFUSJLGN-WOJBJXKFSA-N 2 1 417.598 2.237 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)[N@H+]3CCC[C@@H](C)C3)CC2)cc1 ZINC000743362546 1077032766 /nfs/dbraw/zinc/03/27/66/1077032766.db2.gz FOMRLECFUSJLGN-WOJBJXKFSA-N 2 1 417.598 2.237 20 10 HECDMP CC[NH+]1CCN(C(=O)CC2CC[NH+](Cc3ccc(N4CCOCC4)cc3)CC2)CC1 ZINC000769338662 1081048404 /nfs/dbraw/zinc/04/84/04/1081048404.db2.gz TYVOHISLVFZPPX-UHFFFAOYSA-N 2 1 414.594 2.289 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCCC[NH+]3CCC(C)CC3)CC2)cc1 ZINC000742947414 1076899475 /nfs/dbraw/zinc/89/94/75/1076899475.db2.gz DOBCNCGOSRBQOZ-UHFFFAOYSA-N 2 1 417.598 2.238 20 10 HECDMP CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000745746530 1078633014 /nfs/dbraw/zinc/63/30/14/1078633014.db2.gz PRTDAAMFNYXLGH-QFIPXVFZSA-N 2 1 417.598 2.081 20 10 HECDMP CCC[N@H+](C)C[C@@H]1CCN(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000745784705 1078642954 /nfs/dbraw/zinc/64/29/54/1078642954.db2.gz YVAPRFOXQOQAFA-FQEVSTJZSA-N 2 1 417.598 2.191 20 10 HECDMP CCC[N@@H+](C)C[C@@H]1CCN(C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000745784705 1078642957 /nfs/dbraw/zinc/64/29/57/1078642957.db2.gz YVAPRFOXQOQAFA-FQEVSTJZSA-N 2 1 417.598 2.191 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N(CC[NH+](C)C)CC(C)C)CC2)cc1 ZINC000743359886 1077031565 /nfs/dbraw/zinc/03/15/65/1077031565.db2.gz YXGQZFRQVBIWRS-UHFFFAOYSA-N 2 1 405.587 2.046 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)[N@@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000743362685 1077032384 /nfs/dbraw/zinc/03/23/84/1077032384.db2.gz HUIHYIXHYGLJRZ-UXHICEINSA-N 2 1 417.598 2.379 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)[N@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000743362685 1077032388 /nfs/dbraw/zinc/03/23/88/1077032388.db2.gz HUIHYIXHYGLJRZ-UXHICEINSA-N 2 1 417.598 2.379 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCC3([NH+](C)C)CCCCC3)CC2)cc1 ZINC000743362585 1077032573 /nfs/dbraw/zinc/03/25/73/1077032573.db2.gz FVMDFZPAWKTQCD-UHFFFAOYSA-N 2 1 417.598 2.381 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N[C@@H](CC(C)C)C[NH+](C)C)CC2)cc1 ZINC000743363282 1077033235 /nfs/dbraw/zinc/03/32/35/1077033235.db2.gz QNJPPEAOXCJMCD-IBGZPJMESA-N 2 1 405.587 2.093 20 10 HECDMP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2C[NH+]3CCC[C@@H]3CO2)C1 ZINC000767777413 1080082967 /nfs/dbraw/zinc/08/29/67/1080082967.db2.gz TVRJMEOHGSEENL-RTBURBONSA-N 2 1 410.562 2.387 20 10 HECDMP CC(C)[NH+]1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)C1 ZINC000767777413 1080082977 /nfs/dbraw/zinc/08/29/77/1080082977.db2.gz TVRJMEOHGSEENL-RTBURBONSA-N 2 1 410.562 2.387 20 10 HECDMP CC(C)[NH+]1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2C[N@H+]3CCC[C@@H]3CO2)C1 ZINC000767777413 1080082987 /nfs/dbraw/zinc/08/29/87/1080082987.db2.gz TVRJMEOHGSEENL-RTBURBONSA-N 2 1 410.562 2.387 20 10 HECDMP C[C@H](C(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[NH+]1CCSCC1 ZINC000768914914 1080855293 /nfs/dbraw/zinc/85/52/93/1080855293.db2.gz KDKYIEKJFPGFMO-GOSISDBHSA-N 2 1 402.608 2.272 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)C3(C[NH+](C)C)CCCCC3)CC2)cc1 ZINC000787244443 1081067738 /nfs/dbraw/zinc/06/77/38/1081067738.db2.gz AHNWHQVXIHMQAZ-UHFFFAOYSA-N 2 1 402.583 2.446 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCC[NH+](C(C)C)C(C)C)CC2)cc1 ZINC000743363977 1077033119 /nfs/dbraw/zinc/03/31/19/1077033119.db2.gz ZFZCTKPYDNGCOS-UHFFFAOYSA-N 2 1 405.587 2.235 20 10 HECDMP CC[N@H+]1C[C@@H](C)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C[C@@H]1C ZINC000766245147 1076121297 /nfs/dbraw/zinc/12/12/97/1076121297.db2.gz YVVQKBSDYATAGG-VQTJNVASSA-N 2 1 417.598 2.331 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)[N@@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000743362683 1077032227 /nfs/dbraw/zinc/03/22/27/1077032227.db2.gz HUIHYIXHYGLJRZ-PMACEKPBSA-N 2 1 417.598 2.379 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)[N@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000743362683 1077032233 /nfs/dbraw/zinc/03/22/33/1077032233.db2.gz HUIHYIXHYGLJRZ-PMACEKPBSA-N 2 1 417.598 2.379 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCC(C)(C)[NH+]3CCCCC3)CC2)cc1 ZINC000743362321 1077032365 /nfs/dbraw/zinc/03/23/65/1077032365.db2.gz ABEZFWHFKFWICL-UHFFFAOYSA-N 2 1 417.598 2.381 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[C@@H]([NH+]4CCCC4)C3)CC2)cc1 ZINC000743362956 1077032545 /nfs/dbraw/zinc/03/25/45/1077032545.db2.gz MKFHXANVDCLVGJ-OAQYLSRUSA-N 2 1 415.582 2.087 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)[N@@H+]3CCC[C@@H](C)C3)CC2)cc1 ZINC000743362542 1077032621 /nfs/dbraw/zinc/03/26/21/1077032621.db2.gz FOMRLECFUSJLGN-UXHICEINSA-N 2 1 417.598 2.237 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)[N@H+]3CCC[C@@H](C)C3)CC2)cc1 ZINC000743362542 1077032626 /nfs/dbraw/zinc/03/26/26/1077032626.db2.gz FOMRLECFUSJLGN-UXHICEINSA-N 2 1 417.598 2.237 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)[N@@H+]3CCC[C@H](C)C3)CC2)cc1 ZINC000743362544 1077032507 /nfs/dbraw/zinc/03/25/07/1077032507.db2.gz FOMRLECFUSJLGN-VQTJNVASSA-N 2 1 417.598 2.237 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)[N@H+]3CCC[C@H](C)C3)CC2)cc1 ZINC000743362544 1077032512 /nfs/dbraw/zinc/03/25/12/1077032512.db2.gz FOMRLECFUSJLGN-VQTJNVASSA-N 2 1 417.598 2.237 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N(C)CC[C@@H]3CCCC[N@@H+]3C)CC2)cc1 ZINC000745784012 1078642507 /nfs/dbraw/zinc/64/25/07/1078642507.db2.gz KSGBTAACKNJOQU-FQEVSTJZSA-N 2 1 417.598 2.333 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N(C)CC[C@@H]3CCCC[N@H+]3C)CC2)cc1 ZINC000745784012 1078642512 /nfs/dbraw/zinc/64/25/12/1078642512.db2.gz KSGBTAACKNJOQU-FQEVSTJZSA-N 2 1 417.598 2.333 20 10 HECDMP CC[N@H+]1C[C@H](C)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C[C@H]1C ZINC000766245143 1076121450 /nfs/dbraw/zinc/12/14/50/1076121450.db2.gz YVVQKBSDYATAGG-UXHICEINSA-N 2 1 417.598 2.331 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[C@H]([NH+]4CCCC4)C3)CC2)cc1 ZINC000743362953 1077032783 /nfs/dbraw/zinc/03/27/83/1077032783.db2.gz MKFHXANVDCLVGJ-NRFANRHFSA-N 2 1 415.582 2.087 20 10 HECDMP CC[N@@H+]1CC[C@@H](N(C)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@H](C)C1 ZINC000746313630 1078853742 /nfs/dbraw/zinc/85/37/42/1078853742.db2.gz GFMUHEPLGNVLRL-DENIHFKCSA-N 2 1 417.598 2.189 20 10 HECDMP CC[N@H+]1CC[C@@H](N(C)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@H](C)C1 ZINC000746313630 1078853744 /nfs/dbraw/zinc/85/37/44/1078853744.db2.gz GFMUHEPLGNVLRL-DENIHFKCSA-N 2 1 417.598 2.189 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)[N@@H+]3CCC[C@H](C)C3)CC2)cc1 ZINC000743362541 1077032688 /nfs/dbraw/zinc/03/26/88/1077032688.db2.gz FOMRLECFUSJLGN-PMACEKPBSA-N 2 1 417.598 2.237 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)[N@H+]3CCC[C@H](C)C3)CC2)cc1 ZINC000743362541 1077032694 /nfs/dbraw/zinc/03/26/94/1077032694.db2.gz FOMRLECFUSJLGN-PMACEKPBSA-N 2 1 417.598 2.237 20 10 HECDMP c1cc(N2CCOCC2)nc(NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)[nH+]1 ZINC000768528749 1080612936 /nfs/dbraw/zinc/61/29/36/1080612936.db2.gz VRZKLGXNFQIPAD-UHFFFAOYSA-N 2 1 408.550 2.457 20 10 HECDMP C[N@@H+](CC(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@@H]1CCSC1 ZINC000768911922 1080852534 /nfs/dbraw/zinc/85/25/34/1080852534.db2.gz TULPPMDUAKOTPO-OAQYLSRUSA-N 2 1 402.608 2.272 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N(C)CC[C@H]3CCCC[N@@H+]3C)CC2)cc1 ZINC000745784013 1078919244 /nfs/dbraw/zinc/91/92/44/1078919244.db2.gz KSGBTAACKNJOQU-HXUWFJFHSA-N 2 1 417.598 2.333 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N(C)CC[C@H]3CCCC[N@H+]3C)CC2)cc1 ZINC000745784013 1078919246 /nfs/dbraw/zinc/91/92/46/1078919246.db2.gz KSGBTAACKNJOQU-HXUWFJFHSA-N 2 1 417.598 2.333 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC3CC[NH+](CC(C)C)CC3)CC2)cc1 ZINC000743358979 1077031693 /nfs/dbraw/zinc/03/16/93/1077031693.db2.gz PJZOARGXUASBML-UHFFFAOYSA-N 2 1 417.598 2.237 20 10 HECDMP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)[C@H]3CC[N@@H+](C)[C@H](C)C3)CC2)cc1 ZINC000745350779 1077811534 /nfs/dbraw/zinc/81/15/34/1077811534.db2.gz NUCGTHFQSGPNJR-CTNGQTDRSA-N 2 1 417.598 2.331 20 10 HECDMP CC[NH+]1CCC(CCNC(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000745784151 1078641996 /nfs/dbraw/zinc/64/19/96/1078641996.db2.gz NSTRMSVVACSHHQ-UHFFFAOYSA-N 2 1 417.598 2.238 20 10 HECDMP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)NC[C@H]2C[NH+]3CCC[C@H]3CO2)C1 ZINC000767777407 1080082868 /nfs/dbraw/zinc/08/28/68/1080082868.db2.gz TVRJMEOHGSEENL-OALUTQOASA-N 2 1 410.562 2.387 20 10 HECDMP CC(C)[NH+]1CCc2c(c3ccccc3n2CC(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)C1 ZINC000767777407 1080082877 /nfs/dbraw/zinc/08/28/77/1080082877.db2.gz TVRJMEOHGSEENL-OALUTQOASA-N 2 1 410.562 2.387 20 10 HECDMP CC(C)[NH+]1CCc2c(c3ccccc3n2CC(=O)NC[C@H]2C[N@H+]3CCC[C@H]3CO2)C1 ZINC000767777407 1080082888 /nfs/dbraw/zinc/08/28/88/1080082888.db2.gz TVRJMEOHGSEENL-OALUTQOASA-N 2 1 410.562 2.387 20 10 HECDMP CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000745746528 1078633059 /nfs/dbraw/zinc/63/30/59/1078633059.db2.gz PRTDAAMFNYXLGH-JOCHJYFZSA-N 2 1 417.598 2.081 20 10 HECDMP CC[N@@H+]1CC[C@H](N(C)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@@H](C)C1 ZINC000746313636 1078854151 /nfs/dbraw/zinc/85/41/51/1078854151.db2.gz GFMUHEPLGNVLRL-UGKGYDQZSA-N 2 1 417.598 2.189 20 10 HECDMP CC[N@H+]1CC[C@H](N(C)C(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@@H](C)C1 ZINC000746313636 1078854153 /nfs/dbraw/zinc/85/41/53/1078854153.db2.gz GFMUHEPLGNVLRL-UGKGYDQZSA-N 2 1 417.598 2.189 20 10 HECDMP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)[C@@H]3CC[N@@H+](C)[C@H](C)C3)CC2)cc1 ZINC000745351090 1077811795 /nfs/dbraw/zinc/81/17/95/1077811795.db2.gz NUCGTHFQSGPNJR-TZIWHRDSSA-N 2 1 417.598 2.331 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCCC[N@@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000743318690 1077028136 /nfs/dbraw/zinc/02/81/36/1077028136.db2.gz DMXZAMCOFDRUEA-FQEVSTJZSA-N 2 1 417.598 2.381 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCCC[N@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000743318690 1077028142 /nfs/dbraw/zinc/02/81/42/1077028142.db2.gz DMXZAMCOFDRUEA-FQEVSTJZSA-N 2 1 417.598 2.381 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@H](C)C[NH+]3CCCCC3)CC2)cc1 ZINC000743363207 1077033093 /nfs/dbraw/zinc/03/30/93/1077033093.db2.gz NLDQGVGQIRUPCH-FQEVSTJZSA-N 2 1 417.598 2.238 20 10 HECDMP CC[NH+]1CCN(C(=O)CC2CC[NH+](Cc3cc(OC)c(OC)cc3O)CC2)CC1 ZINC000768449355 1080567448 /nfs/dbraw/zinc/56/74/48/1080567448.db2.gz GOJYYIWRDBBQGD-UHFFFAOYSA-N 2 1 405.539 2.176 20 10 HECDMP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)[C@@H]3CC[N@@H+](C)[C@@H](C)C3)CC2)cc1 ZINC000745350781 1077811608 /nfs/dbraw/zinc/81/16/08/1077811608.db2.gz NUCGTHFQSGPNJR-PZJWPPBQSA-N 2 1 417.598 2.331 20 10 HECDMP CCOC(=O)c1nn(C)cc1C[NH2+]Cc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000770655022 1078941072 /nfs/dbraw/zinc/94/10/72/1078941072.db2.gz HOPNEGSEUWJTPL-UHFFFAOYSA-N 2 1 411.550 2.419 20 10 HECDMP COc1ccc(N2CC[NH+](CCCNC(=O)N3CC[N@@H+](C)C[C@@H]3C(C)C)CC2)cc1 ZINC000738970516 1076028092 /nfs/dbraw/zinc/02/80/92/1076028092.db2.gz QVMGCLHGIYPBRC-JOCHJYFZSA-N 2 1 417.598 2.189 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCCC[N@@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000743318696 1077028065 /nfs/dbraw/zinc/02/80/65/1077028065.db2.gz DMXZAMCOFDRUEA-HXUWFJFHSA-N 2 1 417.598 2.381 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NCCC[N@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000743318696 1077028069 /nfs/dbraw/zinc/02/80/69/1077028069.db2.gz DMXZAMCOFDRUEA-HXUWFJFHSA-N 2 1 417.598 2.381 20 10 HECDMP O=C(CCCC[NH+]1CCOCC1)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000769163573 1080981483 /nfs/dbraw/zinc/98/14/83/1080981483.db2.gz BIDWHGXHCUKBCY-UHFFFAOYSA-N 2 1 414.594 2.337 20 10 HECDMP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[N@@H+](C)C[C@@H]3C(C)C)cc2F)CC1 ZINC000739006807 1076030228 /nfs/dbraw/zinc/03/02/28/1076030228.db2.gz ZZCQKSKKVVIAIM-OAQYLSRUSA-N 2 1 405.562 2.449 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CCC(CC[NH+](C)C)CC3)CC2)cc1 ZINC000743362495 1077032522 /nfs/dbraw/zinc/03/25/22/1077032522.db2.gz DXCCZAYOCINJSE-UHFFFAOYSA-N 2 1 417.598 2.191 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)[N@@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000743362687 1077032732 /nfs/dbraw/zinc/03/27/32/1077032732.db2.gz HUIHYIXHYGLJRZ-VQTJNVASSA-N 2 1 417.598 2.379 20 10 HECDMP COc1ccc(N2CC[NH+](CCNC(=O)NC[C@@H](C)[N@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000743362687 1077032737 /nfs/dbraw/zinc/03/27/37/1077032737.db2.gz HUIHYIXHYGLJRZ-VQTJNVASSA-N 2 1 417.598 2.379 20 10 HECDMP