smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[NH+](C)C)c(Cl)c2)cc1Cl ZINC000001213818 551625606 /nfs/dbraw/zinc/62/56/06/551625606.db2.gz IODCNPPFMILXEB-IYBDPMFKSA-N 2 2 521.463 2.429 50 0 KEAALP C[NH+](C)C[C@@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@H](O)C[NH+](C)C)c(Cl)c2)cc1Cl ZINC000006182950 552562576 /nfs/dbraw/zinc/56/25/76/552562576.db2.gz IODCNPPFMILXEB-HZPDHXFCSA-N 2 2 521.463 2.429 50 0 KEAALP C[NH+](C)C[C@H](O)COc1ccc(S(=O)(=O)c2ccc(OC[C@@H](O)C[NH+](C)C)c(Cl)c2)cc1Cl ZINC000006182951 552562531 /nfs/dbraw/zinc/56/25/31/552562531.db2.gz IODCNPPFMILXEB-HOTGVXAUSA-N 2 2 521.463 2.429 50 0 KEAALP O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCCC2)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCCC2)cc1 ZINC000008837578 553164034 /nfs/dbraw/zinc/16/40/34/553164034.db2.gz YQZZOJQXOBJQSE-SZPZYZBQSA-N 2 2 504.649 2.190 50 0 KEAALP COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)ncn3n2)cc1 ZINC000009727408 553302144 /nfs/dbraw/zinc/30/21/44/553302144.db2.gz OXFVGAHCKUPSHS-UHFFFAOYSA-N 2 2 507.639 2.023 50 0 KEAALP COc1cc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc(OC)c1OC ZINC000011812846 1066359953 /nfs/dbraw/zinc/35/99/53/1066359953.db2.gz JDJTXWRDILIBHQ-QHCPKHFHSA-N 2 2 540.661 2.260 50 0 KEAALP COc1cc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc(OC)c1OC ZINC000011812846 1066359944 /nfs/dbraw/zinc/35/99/44/1066359944.db2.gz JDJTXWRDILIBHQ-QHCPKHFHSA-N 2 2 540.661 2.260 50 0 KEAALP COc1cc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc(OC)c1OC ZINC000011812848 1066360196 /nfs/dbraw/zinc/36/01/96/1066360196.db2.gz JDJTXWRDILIBHQ-HSZRJFAPSA-N 2 2 540.661 2.260 50 0 KEAALP COc1cc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc(OC)c1OC ZINC000011812848 1066360183 /nfs/dbraw/zinc/36/01/83/1066360183.db2.gz JDJTXWRDILIBHQ-HSZRJFAPSA-N 2 2 540.661 2.260 50 0 KEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011910205 1066358725 /nfs/dbraw/zinc/35/87/25/1066358725.db2.gz RLAYDVWRDQOCKQ-VWLOTQADSA-N 2 2 533.673 2.361 50 0 KEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011910205 1066358707 /nfs/dbraw/zinc/35/87/07/1066358707.db2.gz RLAYDVWRDQOCKQ-VWLOTQADSA-N 2 2 533.673 2.361 50 0 KEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011910206 1066358648 /nfs/dbraw/zinc/35/86/48/1066358648.db2.gz RLAYDVWRDQOCKQ-RUZDIDTESA-N 2 2 533.673 2.361 50 0 KEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011910206 1066358633 /nfs/dbraw/zinc/35/86/33/1066358633.db2.gz RLAYDVWRDQOCKQ-RUZDIDTESA-N 2 2 533.673 2.361 50 0 KEAALP COc1cc(OC)cc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011973390 1066360026 /nfs/dbraw/zinc/36/00/26/1066360026.db2.gz ASHOAOOWGJFGAU-QHCPKHFHSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cc(OC)cc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011973390 1066360016 /nfs/dbraw/zinc/36/00/16/1066360016.db2.gz ASHOAOOWGJFGAU-QHCPKHFHSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cc(OC)cc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011973401 1066360123 /nfs/dbraw/zinc/36/01/23/1066360123.db2.gz ASHOAOOWGJFGAU-HSZRJFAPSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cc(OC)cc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011973401 1066360111 /nfs/dbraw/zinc/36/01/11/1066360111.db2.gz ASHOAOOWGJFGAU-HSZRJFAPSA-N 2 2 510.635 2.251 50 0 KEAALP O=C(C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)n1cc[nH+]c1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014067070 553499448 /nfs/dbraw/zinc/49/94/48/553499448.db2.gz SJWNIRHHJXRQDQ-MHZLTWQESA-N 2 2 528.657 2.442 50 0 KEAALP O=C(C[C@H](C(=O)N1CCN(c2ccccc2)CC1)n1cc[nH+]c1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000014067075 553499496 /nfs/dbraw/zinc/49/94/96/553499496.db2.gz SJWNIRHHJXRQDQ-HHHXNRCGSA-N 2 2 528.657 2.442 50 0 KEAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCC[NH+]2CCOCC2)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014537083 553518156 /nfs/dbraw/zinc/51/81/56/553518156.db2.gz ILOLRFNWUCDMIU-LOSJGSFVSA-N 2 2 506.647 2.406 50 0 KEAALP O=C(Nc1ccc2c(c1)CCC2)[C@@H]1C[C@H](C(=O)NCC[NH+]2CCOCC2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014537083 553518155 /nfs/dbraw/zinc/51/81/55/553518155.db2.gz ILOLRFNWUCDMIU-LOSJGSFVSA-N 2 2 506.647 2.406 50 0 KEAALP COc1ccc(C[N@@H+]2C[C@H](C(=O)NCC[NH+]3CCOCC3)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014540108 553518550 /nfs/dbraw/zinc/51/85/50/553518550.db2.gz JDGKADFCQYARPL-BJKOFHAPSA-N 2 2 512.651 2.373 50 0 KEAALP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[NH+]3CCOCC3)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014540108 553518549 /nfs/dbraw/zinc/51/85/49/553518549.db2.gz JDGKADFCQYARPL-BJKOFHAPSA-N 2 2 512.651 2.373 50 0 KEAALP COc1ccc(C[N@@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1OC ZINC000014741647 553519621 /nfs/dbraw/zinc/51/96/21/553519621.db2.gz QDVTYYDBQGLSQK-FCHUYYIVSA-N 2 2 528.625 2.368 50 0 KEAALP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1OC ZINC000014741647 553519620 /nfs/dbraw/zinc/51/96/20/553519620.db2.gz QDVTYYDBQGLSQK-FCHUYYIVSA-N 2 2 528.625 2.368 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c(OC)c1 ZINC000014959209 553522368 /nfs/dbraw/zinc/52/23/68/553522368.db2.gz WLDBTEVZQPNWGY-QFIPXVFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c(OC)c1 ZINC000014959209 553522366 /nfs/dbraw/zinc/52/23/66/553522366.db2.gz WLDBTEVZQPNWGY-QFIPXVFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c(OC)c1 ZINC000014959215 553522398 /nfs/dbraw/zinc/52/23/98/553522398.db2.gz WLDBTEVZQPNWGY-JOCHJYFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c(OC)c1 ZINC000014959215 553522396 /nfs/dbraw/zinc/52/23/96/553522396.db2.gz WLDBTEVZQPNWGY-JOCHJYFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1OC ZINC000014962103 553522680 /nfs/dbraw/zinc/52/26/80/553522680.db2.gz TUZZCWRJFSTWFK-QHCPKHFHSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1OC ZINC000014962103 553522678 /nfs/dbraw/zinc/52/26/78/553522678.db2.gz TUZZCWRJFSTWFK-QHCPKHFHSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1OC ZINC000014962108 553522644 /nfs/dbraw/zinc/52/26/44/553522644.db2.gz TUZZCWRJFSTWFK-HSZRJFAPSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1OC ZINC000014962108 553522641 /nfs/dbraw/zinc/52/26/41/553522641.db2.gz TUZZCWRJFSTWFK-HSZRJFAPSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(OC)c(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000014989293 553523789 /nfs/dbraw/zinc/52/37/89/553523789.db2.gz MONMCDLCAKJEDL-QFIPXVFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(OC)c(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000014989293 553523788 /nfs/dbraw/zinc/52/37/88/553523788.db2.gz MONMCDLCAKJEDL-QFIPXVFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(OC)c(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000014989296 553523909 /nfs/dbraw/zinc/52/39/09/553523909.db2.gz MONMCDLCAKJEDL-JOCHJYFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1ccc(OC)c(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000014989296 553523905 /nfs/dbraw/zinc/52/39/05/553523905.db2.gz MONMCDLCAKJEDL-JOCHJYFZSA-N 2 2 510.635 2.251 50 0 KEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014991088 1066426545 /nfs/dbraw/zinc/42/65/45/1066426545.db2.gz ALUZYAJASBWOOW-VWLOTQADSA-N 2 2 533.673 2.361 50 0 KEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014991088 1066426539 /nfs/dbraw/zinc/42/65/39/1066426539.db2.gz ALUZYAJASBWOOW-VWLOTQADSA-N 2 2 533.673 2.361 50 0 KEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014991090 1066426222 /nfs/dbraw/zinc/42/62/22/1066426222.db2.gz ALUZYAJASBWOOW-RUZDIDTESA-N 2 2 533.673 2.361 50 0 KEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014991090 1066426214 /nfs/dbraw/zinc/42/62/14/1066426214.db2.gz ALUZYAJASBWOOW-RUZDIDTESA-N 2 2 533.673 2.361 50 0 KEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015000762 1066426165 /nfs/dbraw/zinc/42/61/65/1066426165.db2.gz BKKBZOWEUYCKPT-SANMLTNESA-N 2 2 535.689 2.070 50 0 KEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015000762 1066426154 /nfs/dbraw/zinc/42/61/54/1066426154.db2.gz BKKBZOWEUYCKPT-SANMLTNESA-N 2 2 535.689 2.070 50 0 KEAALP C[N@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015000765 1066426258 /nfs/dbraw/zinc/42/62/58/1066426258.db2.gz BKKBZOWEUYCKPT-AREMUKBSSA-N 2 2 535.689 2.070 50 0 KEAALP C[N@@H+](Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015000765 1066426253 /nfs/dbraw/zinc/42/62/53/1066426253.db2.gz BKKBZOWEUYCKPT-AREMUKBSSA-N 2 2 535.689 2.070 50 0 KEAALP COc1ccccc1-c1ccc(C(=O)NCC[NH+]2CCOCC2)c(N2CCC([N@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000015069436 553527392 /nfs/dbraw/zinc/52/73/92/553527392.db2.gz IWDXWJUXCMVESW-HSZRJFAPSA-N 2 2 537.705 2.492 50 0 KEAALP COc1ccccc1-c1ccc(C(=O)NCC[NH+]2CCOCC2)c(N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000015069436 553527390 /nfs/dbraw/zinc/52/73/90/553527390.db2.gz IWDXWJUXCMVESW-HSZRJFAPSA-N 2 2 537.705 2.492 50 0 KEAALP COc1ccccc1-c1ccc(C(=O)NCC[NH+]2CCOCC2)c(N2CCC([N@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000015069438 553527384 /nfs/dbraw/zinc/52/73/84/553527384.db2.gz IWDXWJUXCMVESW-QHCPKHFHSA-N 2 2 537.705 2.492 50 0 KEAALP COc1ccccc1-c1ccc(C(=O)NCC[NH+]2CCOCC2)c(N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000015069438 553527383 /nfs/dbraw/zinc/52/73/83/553527383.db2.gz IWDXWJUXCMVESW-QHCPKHFHSA-N 2 2 537.705 2.492 50 0 KEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(C(=O)c3cccc(I)c3)CC2)[nH+]1 ZINC000017012492 553586224 /nfs/dbraw/zinc/58/62/24/553586224.db2.gz SIKSWYQJGFGZEI-UHFFFAOYSA-N 2 2 506.392 2.104 50 0 KEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(C(=O)c3ccccc3I)CC2)[nH+]1 ZINC000017012602 553586215 /nfs/dbraw/zinc/58/62/15/553586215.db2.gz VINPWXCBFUHQLS-UHFFFAOYSA-N 2 2 506.392 2.104 50 0 KEAALP COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2nc(N3CC[NH+](C)CC3)cc(C)[nH+]2)CC1 ZINC000017012655 553586262 /nfs/dbraw/zinc/58/62/62/553586262.db2.gz OISHBQZVWCHELT-UHFFFAOYSA-N 2 2 502.685 2.354 50 0 KEAALP COc1cccc(OC)c1C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000019228497 553612801 /nfs/dbraw/zinc/61/28/01/553612801.db2.gz HYWNUTJZVLVYSQ-QFIPXVFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cccc(OC)c1C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000019228497 553612798 /nfs/dbraw/zinc/61/27/98/553612798.db2.gz HYWNUTJZVLVYSQ-QFIPXVFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cccc(OC)c1C(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000019228499 553612741 /nfs/dbraw/zinc/61/27/41/553612741.db2.gz HYWNUTJZVLVYSQ-JOCHJYFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cccc(OC)c1C(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000019228499 553612738 /nfs/dbraw/zinc/61/27/38/553612738.db2.gz HYWNUTJZVLVYSQ-JOCHJYFZSA-N 2 2 510.635 2.251 50 0 KEAALP CCN1CC[NH+](CCCNC(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020136276 553593829 /nfs/dbraw/zinc/59/38/29/553593829.db2.gz POLQHJTYRPQDKX-UHFFFAOYSA-N 2 2 509.699 2.158 50 0 KEAALP COc1cccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1OC ZINC000020351605 1066215333 /nfs/dbraw/zinc/21/53/33/1066215333.db2.gz KZZSIBPTKOBNOL-QFIPXVFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1OC ZINC000020351605 1066215319 /nfs/dbraw/zinc/21/53/19/1066215319.db2.gz KZZSIBPTKOBNOL-QFIPXVFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1OC ZINC000020351610 1066215406 /nfs/dbraw/zinc/21/54/06/1066215406.db2.gz KZZSIBPTKOBNOL-JOCHJYFZSA-N 2 2 510.635 2.251 50 0 KEAALP COc1cccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1OC ZINC000020351610 1066215392 /nfs/dbraw/zinc/21/53/92/1066215392.db2.gz KZZSIBPTKOBNOL-JOCHJYFZSA-N 2 2 510.635 2.251 50 0 KEAALP CC[C@H](c1nnc(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)n1CC[NH+]1CCOCC1)[NH+](C)C ZINC000024001825 553788203 /nfs/dbraw/zinc/78/82/03/553788203.db2.gz IISBZSRRACIQKU-GOSISDBHSA-N 2 2 517.656 2.169 50 0 KEAALP CC[C@@H](c1nnc(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)n1CC[NH+]1CCOCC1)[NH+](C)C ZINC000024001827 553788187 /nfs/dbraw/zinc/78/81/87/553788187.db2.gz IISBZSRRACIQKU-SFHVURJKSA-N 2 2 517.656 2.169 50 0 KEAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(C(=O)c3ccc(I)cc3)CC2)[nH+]1 ZINC000024023234 553788443 /nfs/dbraw/zinc/78/84/43/553788443.db2.gz LHTCARFZGWFSMF-UHFFFAOYSA-N 2 2 506.392 2.104 50 0 KEAALP O=C(c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033033008 553891618 /nfs/dbraw/zinc/89/16/18/553891618.db2.gz SPYDOGSUWCMIQG-UHFFFAOYSA-N 2 2 506.632 2.254 50 0 KEAALP O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1 ZINC000036256024 554211097 /nfs/dbraw/zinc/21/10/97/554211097.db2.gz KJLDACJNFGXGQR-VWLOTQADSA-N 2 2 507.075 2.260 50 0 KEAALP O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@@H](C(=O)NCCC[NH+]2CCOCC2)C2CCCC2)CC1 ZINC000036256027 554210934 /nfs/dbraw/zinc/21/09/34/554210934.db2.gz KJLDACJNFGXGQR-RUZDIDTESA-N 2 2 507.075 2.260 50 0 KEAALP O=C(NCCC[NH+]1CCOCC1)c1cnc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O ZINC000036314120 554219335 /nfs/dbraw/zinc/21/93/35/554219335.db2.gz SYSAERYPZAOQOW-UHFFFAOYSA-N 2 2 516.646 2.134 50 0 KEAALP O=C(CCN(CCC[NH+]1CCOCC1)c1nc(-c2ccco2)nc2ccccc21)NCC[NH+]1CCOCC1 ZINC000037383008 554238071 /nfs/dbraw/zinc/23/80/71/554238071.db2.gz LNXCWILRSIBLJG-UHFFFAOYSA-N 2 2 522.650 2.257 50 0 KEAALP O=C(c1ccccc1)N1CC[NH+](C[C@@H](O)COc2ccc(OC[C@@H](O)C[NH+]3CCN(C(=O)c4ccccc4)CC3)cc2)CC1 ZINC000044459981 554302162 /nfs/dbraw/zinc/30/21/62/554302162.db2.gz RBYBEOWVHIHZLA-RNPORBBMSA-N 2 2 602.732 2.082 50 0 KEAALP COc1cc2c(cc1OCCOCC[NH+](C)C)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058563818 554364573 /nfs/dbraw/zinc/36/45/73/554364573.db2.gz AULLUGALUBVBDD-UHFFFAOYSA-N 4 2 515.703 2.243 50 0 in-vitro KEAALP COc1cc2c(cc1OCCOCC[NH+](C)C)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058563818 554364569 /nfs/dbraw/zinc/36/45/69/554364569.db2.gz AULLUGALUBVBDD-UHFFFAOYSA-N 4 2 515.703 2.243 50 0 in-vitro KEAALP C[C@H](O)C[NH+]1CCC(C[NH+](CC(=O)NCc2ccc(F)cc2)CC(=O)NCc2ccc(F)cc2)CC1 ZINC000069878371 553593484 /nfs/dbraw/zinc/59/34/84/553593484.db2.gz ONRZVSBWPYSUGD-FQEVSTJZSA-N 2 2 502.606 2.292 50 0 KEAALP C[C@@H](O)C[NH+]1CCC(C[NH+](CC(=O)NCc2ccc(F)cc2)CC(=O)NCc2ccc(F)cc2)CC1 ZINC000069878375 553593554 /nfs/dbraw/zinc/59/35/54/553593554.db2.gz ONRZVSBWPYSUGD-HXUWFJFHSA-N 2 2 502.606 2.292 50 0 KEAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000079188371 553666757 /nfs/dbraw/zinc/66/67/57/553666757.db2.gz WCTVGFCNAISTOI-RTWAWAEBSA-N 2 2 519.621 2.333 50 0 biogenic KEAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000079188371 553666756 /nfs/dbraw/zinc/66/67/56/553666756.db2.gz WCTVGFCNAISTOI-RTWAWAEBSA-N 2 2 519.621 2.333 50 0 biogenic KEAALP COc1cc2c(cc1OC)C[NH+](Cc1c(O)c(=O)cc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n1C)CC2 ZINC000085875143 553688378 /nfs/dbraw/zinc/68/83/78/553688378.db2.gz GSECXWOXZZUHSB-KNQAVFIVSA-N 2 2 532.641 2.447 50 0 biogenic KEAALP COc1cc2c(cc1OC)C[NH+](Cc1c(O)c(=O)cc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n1C)CC2 ZINC000085875143 553688376 /nfs/dbraw/zinc/68/83/76/553688376.db2.gz GSECXWOXZZUHSB-KNQAVFIVSA-N 2 2 532.641 2.447 50 0 biogenic KEAALP COc1cc2c(cc1OC)C[N@@H+](Cc1c(O)c(=O)cc(C[NH+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n1C)CC2 ZINC000085875143 553688375 /nfs/dbraw/zinc/68/83/75/553688375.db2.gz GSECXWOXZZUHSB-KNQAVFIVSA-N 2 2 532.641 2.447 50 0 biogenic KEAALP COc1cc2c(cc1OC)C[N@H+](Cc1c(O)c(=O)cc(C[NH+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n1C)CC2 ZINC000085875143 553688373 /nfs/dbraw/zinc/68/83/73/553688373.db2.gz GSECXWOXZZUHSB-KNQAVFIVSA-N 2 2 532.641 2.447 50 0 biogenic KEAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000085875250 553688451 /nfs/dbraw/zinc/68/84/51/553688451.db2.gz IGBIQAIZMGCIFK-YADHBBJMSA-N 2 2 501.631 2.194 50 0 biogenic KEAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2ccccc2)CC1 ZINC000085875250 553688448 /nfs/dbraw/zinc/68/84/48/553688448.db2.gz IGBIQAIZMGCIFK-YADHBBJMSA-N 2 2 501.631 2.194 50 0 biogenic KEAALP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+]1CCO[C@H](c2ccccc2)C1 ZINC000085876705 553688865 /nfs/dbraw/zinc/68/88/65/553688865.db2.gz LSWNFDFVEDZTIH-YRTUYQHASA-N 2 2 502.615 2.445 50 0 biogenic KEAALP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1CCO[C@H](c2ccccc2)C1 ZINC000085876705 553688864 /nfs/dbraw/zinc/68/88/64/553688864.db2.gz LSWNFDFVEDZTIH-YRTUYQHASA-N 2 2 502.615 2.445 50 0 biogenic KEAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCO[C@H](c2ccccc2)C1 ZINC000085876705 553688862 /nfs/dbraw/zinc/68/88/62/553688862.db2.gz LSWNFDFVEDZTIH-YRTUYQHASA-N 2 2 502.615 2.445 50 0 biogenic KEAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCO[C@H](c2ccccc2)C1 ZINC000085876705 553688860 /nfs/dbraw/zinc/68/88/60/553688860.db2.gz LSWNFDFVEDZTIH-YRTUYQHASA-N 2 2 502.615 2.445 50 0 biogenic KEAALP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000085876712 553688975 /nfs/dbraw/zinc/68/89/75/553688975.db2.gz LSWNFDFVEDZTIH-SBQVMTCPSA-N 2 2 502.615 2.445 50 0 biogenic KEAALP Cn1c(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[N@@H+]1CCO[C@@H](c2ccccc2)C1 ZINC000085876712 553688972 /nfs/dbraw/zinc/68/89/72/553688972.db2.gz LSWNFDFVEDZTIH-SBQVMTCPSA-N 2 2 502.615 2.445 50 0 biogenic KEAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCO[C@@H](c2ccccc2)C1 ZINC000085876712 553688969 /nfs/dbraw/zinc/68/89/69/553688969.db2.gz LSWNFDFVEDZTIH-SBQVMTCPSA-N 2 2 502.615 2.445 50 0 biogenic KEAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCO[C@@H](c2ccccc2)C1 ZINC000085876712 553688967 /nfs/dbraw/zinc/68/89/67/553688967.db2.gz LSWNFDFVEDZTIH-SBQVMTCPSA-N 2 2 502.615 2.445 50 0 biogenic KEAALP COc1ccccc1N1CC[NH+](Cc2c(O)c(=O)cc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2C)CC1 ZINC000085876817 553688827 /nfs/dbraw/zinc/68/88/27/553688827.db2.gz BUPPOPPRPDCLIK-YADHBBJMSA-N 2 2 531.657 2.203 50 0 biogenic KEAALP COc1ccccc1N1CC[NH+](Cc2c(O)c(=O)cc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)n2C)CC1 ZINC000085876817 553688825 /nfs/dbraw/zinc/68/88/25/553688825.db2.gz BUPPOPPRPDCLIK-YADHBBJMSA-N 2 2 531.657 2.203 50 0 biogenic KEAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccccc2)CC1 ZINC000085877933 553689276 /nfs/dbraw/zinc/68/92/76/553689276.db2.gz UUHCCWBRDQMOPB-RPWUZVMVSA-N 2 2 545.684 2.069 50 0 biogenic KEAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccccc2)CC1 ZINC000085877933 553689273 /nfs/dbraw/zinc/68/92/73/553689273.db2.gz UUHCCWBRDQMOPB-RPWUZVMVSA-N 2 2 545.684 2.069 50 0 biogenic KEAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000085879680 553689980 /nfs/dbraw/zinc/68/99/80/553689980.db2.gz PMRVMNPDOIPRHP-PKTZIBPZSA-N 2 2 563.674 2.208 50 0 biogenic KEAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccc(F)cc2)CC1 ZINC000085879680 553689976 /nfs/dbraw/zinc/68/99/76/553689976.db2.gz PMRVMNPDOIPRHP-PKTZIBPZSA-N 2 2 563.674 2.208 50 0 biogenic KEAALP C[C@H](O)C[NH+]1CCC(C[NH+](CC(=O)NCc2ccccc2F)CC(=O)NCc2ccccc2F)CC1 ZINC000096422179 553754166 /nfs/dbraw/zinc/75/41/66/553754166.db2.gz DKGSOPVLDNOOMM-FQEVSTJZSA-N 2 2 502.606 2.292 50 0 KEAALP C[C@@H](O)C[NH+]1CCC(C[NH+](CC(=O)NCc2ccccc2F)CC(=O)NCc2ccccc2F)CC1 ZINC000096422180 553754571 /nfs/dbraw/zinc/75/45/71/553754571.db2.gz DKGSOPVLDNOOMM-HXUWFJFHSA-N 2 2 502.606 2.292 50 0 KEAALP O=C(c1ccccc1)N1CC[NH+](C[C@@H](O)COc2ccc(OC[C@H](O)C[NH+]3CCN(C(=O)c4ccccc4)CC3)cc2)CC1 ZINC000098050594 554175488 /nfs/dbraw/zinc/17/54/88/554175488.db2.gz RBYBEOWVHIHZLA-LOYHVIPDSA-N 2 2 602.732 2.082 50 0 KEAALP O=C(c1ccccc1)N1CC[NH+](C[C@H](O)COc2ccc(OC[C@@H](O)C[NH+]3CCN(C(=O)c4ccccc4)CC3)cc2)CC1 ZINC000098050595 554175478 /nfs/dbraw/zinc/17/54/78/554175478.db2.gz RBYBEOWVHIHZLA-KYJUHHDHSA-N 2 2 602.732 2.082 50 0 KEAALP CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2nc(N3CC[NH+](C)CC3)cc(C)[nH+]2)CC1 ZINC000100957087 554540170 /nfs/dbraw/zinc/54/01/70/554540170.db2.gz IPDJJFGDYLXFRF-UHFFFAOYSA-N 2 2 539.500 2.209 50 0 KEAALP COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000101692251 554830737 /nfs/dbraw/zinc/83/07/37/554830737.db2.gz XZDNXLKSBDZDEP-QFIPXVFZSA-N 2 2 551.109 2.444 50 0 KEAALP COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000101692251 554830733 /nfs/dbraw/zinc/83/07/33/554830733.db2.gz XZDNXLKSBDZDEP-QFIPXVFZSA-N 2 2 551.109 2.444 50 0 KEAALP COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000101692258 554830836 /nfs/dbraw/zinc/83/08/36/554830836.db2.gz XZDNXLKSBDZDEP-JOCHJYFZSA-N 2 2 551.109 2.444 50 0 KEAALP COc1ccc(Cl)cc1S(=O)(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000101692258 554830835 /nfs/dbraw/zinc/83/08/35/554830835.db2.gz XZDNXLKSBDZDEP-JOCHJYFZSA-N 2 2 551.109 2.444 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c(OC)c1OC ZINC000102599435 554977511 /nfs/dbraw/zinc/97/75/11/554977511.db2.gz ARAJFQPHPAOHIP-QFIPXVFZSA-N 2 2 540.661 2.260 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c(OC)c1OC ZINC000102599435 554977510 /nfs/dbraw/zinc/97/75/10/554977510.db2.gz ARAJFQPHPAOHIP-QFIPXVFZSA-N 2 2 540.661 2.260 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c(OC)c1OC ZINC000102599440 554977482 /nfs/dbraw/zinc/97/74/82/554977482.db2.gz ARAJFQPHPAOHIP-JOCHJYFZSA-N 2 2 540.661 2.260 50 0 KEAALP COc1ccc(C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c(OC)c1OC ZINC000102599440 554977481 /nfs/dbraw/zinc/97/74/81/554977481.db2.gz ARAJFQPHPAOHIP-JOCHJYFZSA-N 2 2 540.661 2.260 50 0 KEAALP C[C@](NC(=O)NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)(C(=O)N1CC[NH+](Cc2ccccc2)CC1)C1CC1 ZINC000102844327 555084116 /nfs/dbraw/zinc/08/41/16/555084116.db2.gz OOCOWZUNTJNLTD-WJOKGBTCSA-N 2 2 546.716 2.143 50 0 KEAALP C[C@@](NC(=O)NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)(C(=O)N1CC[NH+](Cc2ccccc2)CC1)C1CC1 ZINC000102844330 555084191 /nfs/dbraw/zinc/08/41/91/555084191.db2.gz OOCOWZUNTJNLTD-HKBQPEDESA-N 2 2 546.716 2.143 50 0 KEAALP O=c1n(C[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)c2ccccc2n1C[C@@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000103559838 555448392 /nfs/dbraw/zinc/44/83/92/555448392.db2.gz LIQWPQFTKPEFJH-MEKGRNQZSA-N 2 2 598.792 2.160 50 0 KEAALP O=c1cc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1O ZINC000225406348 571775498 /nfs/dbraw/zinc/77/54/98/571775498.db2.gz OBLBPEZLHUSAHF-YADHBBJMSA-N 2 2 546.624 2.173 50 0 KEAALP O=c1cc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1O ZINC000225406348 571775494 /nfs/dbraw/zinc/77/54/94/571775494.db2.gz OBLBPEZLHUSAHF-YADHBBJMSA-N 2 2 546.624 2.173 50 0 KEAALP O=c1cc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CC[NH+](CCOc3ccc(F)cc3)CC2)c1O ZINC000253414897 572289138 /nfs/dbraw/zinc/28/91/38/572289138.db2.gz YZJBUJCGVCNPKH-YADHBBJMSA-N 2 2 550.631 2.462 50 0 KEAALP O=c1cc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CC[NH+](CCOc3ccc(F)cc3)CC2)c1O ZINC000253414897 572289136 /nfs/dbraw/zinc/28/91/36/572289136.db2.gz YZJBUJCGVCNPKH-YADHBBJMSA-N 2 2 550.631 2.462 50 0 KEAALP CC(C)[C@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)COc2cccc(c2)CC2(CNC1=O)CC[NH+](Cc1ccc(-n3cc[nH+]c3)cc1)CC2 ZINC000952856660 1066366157 /nfs/dbraw/zinc/36/61/57/1066366157.db2.gz PEKTXQVYZLDHLM-MZCDEXMASA-N 2 2 701.869 2.059 50 0 KEAALP