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 1077028008 /nfs/dbraw/zinc/02/80/08/1077028008.db2.gz ORNLUIOJXDZOLO-FQEVSTJZSA-N 2 0 417.598 2.237 20 10 HECDRP CC(C)NC(=O)c1cnn2c1C[C@@H](C[NH2+]Cc1ccc(N3CC[NH+](C)CC3)cc1)CC2 ZINC000785563152 1080078553 /nfs/dbraw/zinc/07/85/53/1080078553.db2.gz LGQXZZYQKWSKNY-FQEVSTJZSA-N 2 0 424.593 2.125 20 10 HECDRP COc1ccc(N2CC[NH+](CCCNC(=O)N3CC[C@H]4CC[C@@H](C3)[N@@H+]4C)CC2)cc1 ZINC000745348102 1077810975 /nfs/dbraw/zinc/81/09/75/1077810975.db2.gz BIDQKPNCLQHYGV-CTNGQTDRSA-N 2 0 415.582 2.085 20 10 HECDRP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2C[NH+]3CCC[C@H]3CO2)C1 ZINC000767777410 1080083165 /nfs/dbraw/zinc/08/31/65/1080083165.db2.gz TVRJMEOHGSEENL-RBUKOAKNSA-N 2 0 410.562 2.387 20 10 HECDRP O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000769045499 1080893585 /nfs/dbraw/zinc/89/35/85/1080893585.db2.gz IXULZKSSEQTJBY-HSZRJFAPSA-N 2 0 409.578 2.374 20 10 HECDRP CC[N@@H+]1C[C@H](C)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C[C@@H]1C ZINC000766245139 1076121382 /nfs/dbraw/zinc/12/13/82/1076121382.db2.gz YVVQKBSDYATAGG-PMACEKPBSA-N 2 0 417.598 2.331 20 10 HECDRP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)[C@H]3CC[N@H+](C)[C@@H](C)C3)CC2)cc1 ZINC000745350780 1077811566 /nfs/dbraw/zinc/81/15/66/1077811566.db2.gz NUCGTHFQSGPNJR-FPOVZHCZSA-N 2 0 417.598 2.331 20 10 HECDRP C[C@@H]1CN(c2ccc(CNC(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc2F)C[C@@H](C)O1 ZINC000741080339 1076356407 /nfs/dbraw/zinc/35/64/07/1076356407.db2.gz ZWTDABGSYKCMME-QZTJIDSGSA-N 2 0 423.577 2.074 20 10 HECDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@H]4CC[C@@H](C3)[N@@H+]4C)cc2F)CC1 ZINC000745809466 1078655576 /nfs/dbraw/zinc/65/55/76/1078655576.db2.gz SSTQTIWTDNILPB-MOPGFXCFSA-N 2 0 403.546 2.346 20 10 HECDRP C[N@H+](CC(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@H]1CCSC1 ZINC000768911920 1080852550 /nfs/dbraw/zinc/85/25/50/1080852550.db2.gz TULPPMDUAKOTPO-NRFANRHFSA-N 2 0 402.608 2.272 20 10 HECDRP C[NH+](C)CCCC1CC[NH+](CC(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 ZINC000767006309 1079583700 /nfs/dbraw/zinc/58/37/00/1079583700.db2.gz ZCTBXIHIRCETNB-UHFFFAOYSA-N 2 0 420.573 2.332 20 10 HECDRP CC[N@@H+]1C[C@@H](C)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C[C@H]1C ZINC000766245150 1076121478 /nfs/dbraw/zinc/12/14/78/1076121478.db2.gz YVVQKBSDYATAGG-WOJBJXKFSA-N 2 0 417.598 2.331 20 10 HECDRP C[NH+]1CCC(NC(=S)NCc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)CC1 ZINC000768293805 1080464945 /nfs/dbraw/zinc/46/49/45/1080464945.db2.gz DFNRIPPDTLBUJK-UHFFFAOYSA-N 2 0 401.624 2.277 20 10 HECDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[N@H+](C)C[C@H]3C(C)C)cc2F)CC1 ZINC000739006797 1076030354 /nfs/dbraw/zinc/03/03/54/1076030354.db2.gz ZZCQKSKKVVIAIM-NRFANRHFSA-N 2 0 405.562 2.449 20 10 HECDRP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)NC[C@H]2C[NH+]3CCC[C@@H]3CO2)C1 ZINC000767777403 1080083047 /nfs/dbraw/zinc/08/30/47/1080083047.db2.gz TVRJMEOHGSEENL-MOPGFXCFSA-N 2 0 410.562 2.387 20 10 HECDRP COc1ccc(N2CC[NH+](CCCNC(=O)N3CC[N@H+](C)C[C@H]3C(C)C)CC2)cc1 ZINC000738970519 1076028168 /nfs/dbraw/zinc/02/81/68/1076028168.db2.gz QVMGCLHGIYPBRC-QFIPXVFZSA-N 2 0 417.598 2.189 20 10 HECDRP CNC(=O)[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000771842382 1079532843 /nfs/dbraw/zinc/53/28/43/1079532843.db2.gz NCIMZVJQNBUFOJ-QHCPKHFHSA-N 2 0 405.546 2.367 20 10 HECDRP C[NH+](C)CC(C)(C)CNC(=O)C1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000769032155 1080890508 /nfs/dbraw/zinc/89/05/08/1080890508.db2.gz BUIHCBQLQYHTLR-UHFFFAOYSA-N 2 0 416.610 2.439 20 10 HECDRP C[C@H]1CN(c2ccc(CNC(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc2F)C[C@H](C)O1 ZINC000741080340 1076356349 /nfs/dbraw/zinc/35/63/49/1076356349.db2.gz ZWTDABGSYKCMME-ROUUACIJSA-N 2 0 423.577 2.074 20 10 HECDRP O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)N1CC[NH+](CC2CC2)CC1 ZINC000769044983 1080893541 /nfs/dbraw/zinc/89/35/41/1080893541.db2.gz XQMOGOFEKQHDEC-UHFFFAOYSA-N 2 0 411.594 2.456 20 10 HECDRP COc1cc(C[C@H](CO)C[NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)cc(OC)c1 ZINC000771844417 1079534349 /nfs/dbraw/zinc/53/43/49/1079534349.db2.gz UUUJHHPIACUDDY-NRFANRHFSA-N 2 0 413.562 2.396 20 10 HECDRP C[NH+]1CCN(c2ccc(C[NH2+]CCCN3C(=O)NC4(CCCCC4)C3=O)cc2)CC1 ZINC000771823716 1079548554 /nfs/dbraw/zinc/54/85/54/1079548554.db2.gz OMHUEVICRKYSAJ-UHFFFAOYSA-N 2 0 413.566 2.173 20 10 HECDRP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000745746530 1078633012 /nfs/dbraw/zinc/63/30/12/1078633012.db2.gz PRTDAAMFNYXLGH-QFIPXVFZSA-N 2 0 417.598 2.081 20 10 HECDRP C[C@@H]1CN(c2ccc(CNC(=O)N(CC[NH+](C)C)CC[NH+](C)C)cc2F)C[C@H](C)O1 ZINC000741080338 1076356329 /nfs/dbraw/zinc/35/63/29/1076356329.db2.gz ZWTDABGSYKCMME-HDICACEKSA-N 2 0 423.577 2.074 20 10 HECDRP Cc1cc(S(=O)(=O)NCC[NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)c(C)s1 ZINC000771855730 1079567731 /nfs/dbraw/zinc/56/77/31/1079567731.db2.gz JZZJDEZZRQABDP-UHFFFAOYSA-N 2 0 422.620 2.185 20 10 HECDRP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)NC[C@@H]2C[NH+]3CCC[C@@H]3CO2)C1 ZINC000767777413 1080082953 /nfs/dbraw/zinc/08/29/53/1080082953.db2.gz TVRJMEOHGSEENL-RTBURBONSA-N 2 0 410.562 2.387 20 10 HECDRP C[NH+](C)CCOc1ccccc1N1CC[NH+](Cc2cc3c(cc2O)OC[C@H]3O)CC1 ZINC000768444896 1080564088 /nfs/dbraw/zinc/56/40/88/1080564088.db2.gz DBWIBWWTISOGKA-OAQYLSRUSA-N 2 0 413.518 2.081 20 10 HECDRP C[NH+]1CCN(c2ccc(C[NH2+][C@H]3CN(Cc4ccccc4)CC[C@@H]3CO)cc2)CC1 ZINC000771841815 1079532914 /nfs/dbraw/zinc/53/29/14/1079532914.db2.gz LPSAJVTYXNGCHD-NOZRDPDXSA-N 2 0 408.590 2.411 20 10 HECDRP CC[N@@H+]1C[C@@H](C)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C[C@@H]1C ZINC000766245147 1076121270 /nfs/dbraw/zinc/12/12/70/1076121270.db2.gz YVVQKBSDYATAGG-VQTJNVASSA-N 2 0 417.598 2.331 20 10 HECDRP C[NH+]1CCN(c2ccc(C[NH2+]Cc3ccc(C(=O)N4CCOCC4)cc3)cc2)CC1 ZINC000771824369 1079547846 /nfs/dbraw/zinc/54/78/46/1079547846.db2.gz XSKCASHNVWOJBI-UHFFFAOYSA-N 2 0 408.546 2.201 20 10 HECDRP CC(C)NC(=O)c1cnn2c1C[C@H](C[NH2+]Cc1ccc(N3CC[NH+](C)CC3)cc1)CC2 ZINC000785563165 1080078341 /nfs/dbraw/zinc/07/83/41/1080078341.db2.gz LGQXZZYQKWSKNY-HXUWFJFHSA-N 2 0 424.593 2.125 20 10 HECDRP C[NH+]1CCN(c2ccc(C[NH2+][C@@H]3CN(Cc4ccccc4)CC[C@@H]3CO)cc2)CC1 ZINC000771841812 1079533010 /nfs/dbraw/zinc/53/30/10/1079533010.db2.gz LPSAJVTYXNGCHD-ILBGXUMGSA-N 2 0 408.590 2.411 20 10 HECDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@H]([NH+]4CC=CC4)C3)cc2F)CC1 ZINC000745809059 1078656250 /nfs/dbraw/zinc/65/62/50/1078656250.db2.gz OZNGKVNBVXJTKQ-IBGZPJMESA-N 2 0 401.530 2.123 20 10 HECDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[C@@H]([NH+]4CC=CC4)C3)cc2F)CC1 ZINC000745809060 1078656397 /nfs/dbraw/zinc/65/63/97/1078656397.db2.gz OZNGKVNBVXJTKQ-LJQANCHMSA-N 2 0 401.530 2.123 20 10 HECDRP CC[N@@H+]1C[C@H](C)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C[C@H]1C ZINC000766245143 1076121442 /nfs/dbraw/zinc/12/14/42/1076121442.db2.gz YVVQKBSDYATAGG-UXHICEINSA-N 2 0 417.598 2.331 20 10 HECDRP CC[NH+]1CCN(c2ccc(CNC(=O)Nc3ccn(CC[NH+](C)C)n3)cc2F)CC1 ZINC000743204296 1076995982 /nfs/dbraw/zinc/99/59/82/1076995982.db2.gz OGUDYFHSAHMHCP-UHFFFAOYSA-N 2 0 417.533 2.047 20 10 HECDRP CC[NH+]1CCN(c2ccc(CNC(=O)[C@@H]([NH2+]C3CCOCC3)C(C)C)cc2F)CC1 ZINC000743338807 1077030370 /nfs/dbraw/zinc/03/03/70/1077030370.db2.gz GMNUOKIDDXIFQX-QFIPXVFZSA-N 2 0 420.573 2.377 20 10 HECDRP O=C(NCCC[NH+]1CCN(c2cc[nH+]cc2)CC1)NCc1ccc(N2CC=CC2)cc1 ZINC000740911184 1076302793 /nfs/dbraw/zinc/30/27/93/1076302793.db2.gz DJZBEOVNQAUHOW-UHFFFAOYSA-N 2 0 420.561 2.469 20 10 HECDRP CC[NH+](CC)[C@H]1CCN(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000745352399 1077808743 /nfs/dbraw/zinc/80/87/43/1077808743.db2.gz YKLKPZJOLDYWMR-NRFANRHFSA-N 2 0 417.598 2.333 20 10 HECDRP CC[NH+]1CCN(c2ccc(CNC(=O)[C@H]([NH2+]C3CCOCC3)C(C)C)cc2F)CC1 ZINC000743338806 1077030152 /nfs/dbraw/zinc/03/01/52/1077030152.db2.gz GMNUOKIDDXIFQX-JOCHJYFZSA-N 2 0 420.573 2.377 20 10 HECDRP C[N@H+](CC(=O)NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@@H]1CCSC1 ZINC000768911922 1080852530 /nfs/dbraw/zinc/85/25/30/1080852530.db2.gz TULPPMDUAKOTPO-OAQYLSRUSA-N 2 0 402.608 2.272 20 10 HECDRP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)[C@H]3CC[N@H+](C)[C@H](C)C3)CC2)cc1 ZINC000745350779 1077811532 /nfs/dbraw/zinc/81/15/32/1077811532.db2.gz NUCGTHFQSGPNJR-CTNGQTDRSA-N 2 0 417.598 2.331 20 10 HECDRP C[NH+](C)CCOc1ccccc1N1CC[NH+](Cc2cc3c(cc2O)OC[C@@H]3O)CC1 ZINC000768444889 1080563803 /nfs/dbraw/zinc/56/38/03/1080563803.db2.gz DBWIBWWTISOGKA-NRFANRHFSA-N 2 0 413.518 2.081 20 10 HECDRP COc1cc(Br)cc(C[NH+]2CCC(C(=O)NCC[NH+](C)C)CC2)c1O ZINC000769159312 1080977597 /nfs/dbraw/zinc/97/75/97/1080977597.db2.gz AHCIXEYCQZOTLR-UHFFFAOYSA-N 2 0 414.344 2.053 20 10 HECDRP C[NH+]1CCN(c2ccc(C[NH2+][C@H]3CN(Cc4ccccc4)CC[C@H]3CO)cc2)CC1 ZINC000771841819 1079532734 /nfs/dbraw/zinc/53/27/34/1079532734.db2.gz LPSAJVTYXNGCHD-ZCYQVOJMSA-N 2 0 408.590 2.411 20 10 HECDRP COc1ccc(N2CCN(C(=O)C[NH+]3CCC(CCC[NH+](C)C)CC3)CC2)cc1 ZINC000766995667 1079558061 /nfs/dbraw/zinc/55/80/61/1079558061.db2.gz MXRUAJVJEDGSAA-UHFFFAOYSA-N 2 0 402.583 2.398 20 10 HECDRP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)NC[C@H]2C[NH+]3CCC[C@H]3CO2)C1 ZINC000767777407 1080082855 /nfs/dbraw/zinc/08/28/55/1080082855.db2.gz TVRJMEOHGSEENL-OALUTQOASA-N 2 0 410.562 2.387 20 10 HECDRP O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000769045504 1080893648 /nfs/dbraw/zinc/89/36/48/1080893648.db2.gz IXULZKSSEQTJBY-QHCPKHFHSA-N 2 0 409.578 2.374 20 10 HECDRP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000745746528 1078633051 /nfs/dbraw/zinc/63/30/51/1078633051.db2.gz PRTDAAMFNYXLGH-JOCHJYFZSA-N 2 0 417.598 2.081 20 10 HECDRP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)[C@@H]3CC[N@H+](C)[C@H](C)C3)CC2)cc1 ZINC000745351090 1077811790 /nfs/dbraw/zinc/81/17/90/1077811790.db2.gz NUCGTHFQSGPNJR-TZIWHRDSSA-N 2 0 417.598 2.331 20 10 HECDRP CC[NH+](CC)[C@@H]1CCN(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1 ZINC000745352400 1077808706 /nfs/dbraw/zinc/80/87/06/1077808706.db2.gz YKLKPZJOLDYWMR-OAQYLSRUSA-N 2 0 417.598 2.333 20 10 HECDRP C[NH+](C)CCNC(=O)C1CC[NH+](Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000769160478 1080978321 /nfs/dbraw/zinc/97/83/21/1080978321.db2.gz HFDRCVIOISXXSU-UHFFFAOYSA-N 2 0 417.554 2.475 20 10 HECDRP COc1ccc(N2CC[NH+](CCCNC(=O)N(C)[C@@H]3CC[N@H+](C)[C@@H](C)C3)CC2)cc1 ZINC000745350781 1077811605 /nfs/dbraw/zinc/81/16/05/1077811605.db2.gz NUCGTHFQSGPNJR-PZJWPPBQSA-N 2 0 417.598 2.331 20 10 HECDRP C[NH+]1CCN(c2ccc(C[NH2+][C@@H]3CN(Cc4ccccc4)CC[C@H]3CO)cc2)CC1 ZINC000771841817 1079532636 /nfs/dbraw/zinc/53/26/36/1079532636.db2.gz LPSAJVTYXNGCHD-UKILVPOCSA-N 2 0 408.590 2.411 20 10 HECDRP C[NH+](C)CCNC(=O)c1ccc(C[NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000771844217 1079534530 /nfs/dbraw/zinc/53/45/30/1079534530.db2.gz XLZQALAKOAUCOY-UHFFFAOYSA-N 3 0 409.578 2.020 20 10 HECDRP CN(C)c1ccc(CN(C)C(=O)C[NH+]2CCC(OCC[NH+]3CCCC3)CC2)cc1 ZINC000745948859 1078705726 /nfs/dbraw/zinc/70/57/26/1078705726.db2.gz XXBIWUHKOXZMEX-UHFFFAOYSA-N 2 0 402.583 2.288 20 10 HECDRP COc1ccc(N2CC[NH+](CCCNC(=O)N3CC[N@H+](C)C[C@@H]3C(C)C)CC2)cc1 ZINC000738970516 1076028085 /nfs/dbraw/zinc/02/80/85/1076028085.db2.gz QVMGCLHGIYPBRC-JOCHJYFZSA-N 2 0 417.598 2.189 20 10 HECDRP COc1ccc(N2CC[NH+](CCCNC(=O)C3CC[NH+](C(C)C)CC3)CC2)cc1 ZINC000742241906 1076804307 /nfs/dbraw/zinc/80/43/07/1076804307.db2.gz WMJJJUYTROXLSJ-UHFFFAOYSA-N 2 0 402.583 2.444 20 10 HECDRP C[NH+]1CCN(c2ccc(C[NH2+][C@@H]3CC(=O)N(CCOc4ccccc4)C3)cc2)CC1 ZINC000771843101 1079533450 /nfs/dbraw/zinc/53/34/50/1079533450.db2.gz RLSRLWLZVDOELX-OAQYLSRUSA-N 2 0 408.546 2.208 20 10 HECDRP C[NH+]1CCN(c2ccc(C[NH2+][C@H]3CC(=O)N(CCOc4ccccc4)C3)cc2)CC1 ZINC000771843100 1079533596 /nfs/dbraw/zinc/53/35/96/1079533596.db2.gz RLSRLWLZVDOELX-NRFANRHFSA-N 2 0 408.546 2.208 20 10 HECDRP COc1cc(C[C@@H](CO)C[NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)cc(OC)c1 ZINC000771844421 1079534476 /nfs/dbraw/zinc/53/44/76/1079534476.db2.gz UUUJHHPIACUDDY-OAQYLSRUSA-N 2 0 413.562 2.396 20 10 HECDRP CC[NH+]1CCN(c2ccc(CNC(=O)N3CC[N@H+](C)C[C@@H]3C(C)C)cc2F)CC1 ZINC000739006807 1076030219 /nfs/dbraw/zinc/03/02/19/1076030219.db2.gz ZZCQKSKKVVIAIM-OAQYLSRUSA-N 2 0 405.562 2.449 20 10 HECDRP NC(=O)COc1ccc(C[NH2+]Cc2ccc(N3CC[NH+](CC4CC4)CC3)cc2)cc1 ZINC000768670142 1080708390 /nfs/dbraw/zinc/70/83/90/1080708390.db2.gz MUMZJXYZNLWBFB-UHFFFAOYSA-N 2 0 408.546 2.373 20 10 HECDRP