smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000013487528 562989442 /nfs/dbraw/zinc/98/94/42/562989442.db2.gz FZJHXKMITTVIBA-DVNJHFJZSA-N 2 1 433.512 1.792 1 0 IDAFMP NC(=O)[C@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095583504 563188333 /nfs/dbraw/zinc/18/83/33/563188333.db2.gz CAIYLCVURWLDCG-OAHLLOKOSA-N 2 1 427.896 1.252 1 0 IDAFMP CN1CC[N@H+]2C[C@H](NC(=O)c3ccc(C(=O)N4CCC([NH+]5CCCC5)CC4)cc3)C[C@@H]2C1 ZINC000096284342 563197288 /nfs/dbraw/zinc/19/72/88/563197288.db2.gz XJDDEFAOESHKGJ-FYYLOGMGSA-N 2 1 439.604 1.505 1 0 IDAFMP C[N@@H+]1CCN2C[C@H](NC(=O)c3ccc(C(=O)N4CCC([NH+]5CCCC5)CC4)cc3)C[C@@H]2C1 ZINC000096284342 563197290 /nfs/dbraw/zinc/19/72/90/563197290.db2.gz XJDDEFAOESHKGJ-FYYLOGMGSA-N 2 1 439.604 1.505 1 0 IDAFMP C[N@H+]1CCN2C[C@H](NC(=O)c3ccc(C(=O)N4CCC([NH+]5CCCC5)CC4)cc3)C[C@@H]2C1 ZINC000096284342 563197292 /nfs/dbraw/zinc/19/72/92/563197292.db2.gz XJDDEFAOESHKGJ-FYYLOGMGSA-N 2 1 439.604 1.505 1 0 IDAFMP [NH3+]CCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)cc[nH+]3)s2)c1 ZINC000034840685 563088148 /nfs/dbraw/zinc/08/81/48/563088148.db2.gz TWDABHIMTXVQHI-UHFFFAOYSA-N 2 1 425.518 1.869 1 0 in-vitro IDAFMP COc1ccc2[nH+]ccc(N3CC[C@@H]([NH2+]CCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000035801616 563090020 /nfs/dbraw/zinc/09/00/20/563090020.db2.gz PKSTXACHNLNDBB-MRXNPFEDSA-N 2 1 449.515 1.322 1 0 IDAFMP COc1ccc2[nH+]ccc(N3CC[C@H]([NH2+]CCNCc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000045302740 563129620 /nfs/dbraw/zinc/12/96/20/563129620.db2.gz RNYXCUVREHDUPX-INIZCTEOSA-N 2 1 436.516 1.763 1 0 IDAFMP C[C@@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000095583616 563188303 /nfs/dbraw/zinc/18/83/03/563188303.db2.gz VEWPUFBIMQZXRG-CQSZACIVSA-N 2 1 442.545 1.537 1 0 IDAFMP CC[N@@H+](C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1 ZINC000071296724 563161789 /nfs/dbraw/zinc/16/17/89/563161789.db2.gz CKEQDVRUHBABNQ-SFTDATJTSA-N 2 1 428.581 1.245 1 0 IDAFMP CC[N@H+](C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 ZINC000071296724 563161791 /nfs/dbraw/zinc/16/17/91/563161791.db2.gz CKEQDVRUHBABNQ-SFTDATJTSA-N 2 1 428.581 1.245 1 0 IDAFMP CC[N@@H+](C)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 ZINC000071296724 563161792 /nfs/dbraw/zinc/16/17/92/563161792.db2.gz CKEQDVRUHBABNQ-SFTDATJTSA-N 2 1 428.581 1.245 1 0 IDAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@@H+](CCc2cccc(OC)c2)C1)C(C)(C)C ZINC000082149865 563173076 /nfs/dbraw/zinc/17/30/76/563173076.db2.gz MAJXWKOVYWMCLN-HFSMHLIXSA-N 2 1 432.609 1.957 1 0 IDAFMP O=C(Cc1ccccc1O)NCCC[NH2+]CC[NH2+]CCCNC(=O)Cc1ccccc1O ZINC000095596293 563191536 /nfs/dbraw/zinc/19/15/36/563191536.db2.gz OHUYBUZSRKTHHM-UHFFFAOYSA-N 2 1 442.560 1.075 1 0 IDAFMP C[NH+]1CCN(C(=O)COc2ccc(OCC[NH2+]C[C@@H](O)COc3ccccc3)cc2)CC1 ZINC000029475303 563080847 /nfs/dbraw/zinc/08/08/47/563080847.db2.gz MBHLEPHMXIJIEA-HXUWFJFHSA-N 2 1 443.544 1.248 1 0 IDAFMP COc1ccc2[nH+]ccc(N3CC[C@H]([NH2+]CCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000035801615 563089977 /nfs/dbraw/zinc/08/99/77/563089977.db2.gz PKSTXACHNLNDBB-INIZCTEOSA-N 2 1 449.515 1.322 1 0 IDAFMP C[NH+]1CCN(C(=O)COc2ccc(OCC[NH2+]C[C@H](O)COc3ccccc3)cc2)CC1 ZINC000029475308 563080856 /nfs/dbraw/zinc/08/08/56/563080856.db2.gz MBHLEPHMXIJIEA-FQEVSTJZSA-N 2 1 443.544 1.248 1 0 IDAFMP C[NH+](C)CCNC(=O)C(=O)N1CCN(CCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000045348952 563132123 /nfs/dbraw/zinc/13/21/23/563132123.db2.gz RYACZBSCHKMRAH-UHFFFAOYSA-N 2 1 432.956 1.122 1 0 IDAFMP C[NH+]1CCN(C(=O)N2CCCN(C(=O)C[C@H]([NH3+])Cc3cc(F)c(F)cc3F)CC2)CC1 ZINC000040935837 563112763 /nfs/dbraw/zinc/11/27/63/563112763.db2.gz OOEOYGMQPMLDKV-MRXNPFEDSA-N 2 1 441.498 1.266 1 0 IDAFMP [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC[NH+]1CCCC1 ZINC000071318413 563162026 /nfs/dbraw/zinc/16/20/26/563162026.db2.gz IZDWVFLREQYHFQ-VXKWHMMOSA-N 2 1 440.592 1.389 1 0 IDAFMP C[C@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1ccc(S(C)(=O)=O)cc1 ZINC000095583615 563188291 /nfs/dbraw/zinc/18/82/91/563188291.db2.gz VEWPUFBIMQZXRG-AWEZNQCLSA-N 2 1 442.545 1.537 1 0 IDAFMP C[C@]1(C(=O)[O-])CSC(c2ccc(OCCCC[NH2+]CCC[NH2+]CCC[NH3+])cc2O)=N1 ZINC000013645801 562998697 /nfs/dbraw/zinc/99/86/97/562998697.db2.gz YRLQOLBACURLEL-OAQYLSRUSA-N 2 1 438.594 1.806 1 0 IDAFMP O=S1CCC[NH2+]CCN(Cc2ccc(CNCc3ccccn3)cc2)CC[NH2+]CCC1 ZINC000022451161 563025584 /nfs/dbraw/zinc/02/55/84/563025584.db2.gz WMSHQWUDUYNZGN-UHFFFAOYSA-N 2 1 443.661 1.895 1 0 IDAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@@H+](CCc2ccc(OC)cc2)C1)C(C)(C)C ZINC000073389836 563172733 /nfs/dbraw/zinc/17/27/33/563172733.db2.gz ATHKJBIDRCZNEI-HFSMHLIXSA-N 2 1 432.609 1.957 1 0 IDAFMP COc1ccc2[nH+]ccc(N3CC[C@@H]([NH2+]CCNCc4cc5c(cn4)OCCO5)C3)c2n1 ZINC000045302741 563129617 /nfs/dbraw/zinc/12/96/17/563129617.db2.gz RNYXCUVREHDUPX-MRXNPFEDSA-N 2 1 436.516 1.763 1 0 IDAFMP NC(=O)[C@@H](NC(=O)C1([NH3+])CCN(c2[nH+]cnc3[nH]ccc32)CC1)c1ccc(Cl)cc1 ZINC000095583503 563188322 /nfs/dbraw/zinc/18/83/22/563188322.db2.gz CAIYLCVURWLDCG-HNNXBMFYSA-N 2 1 427.896 1.252 1 0 IDAFMP C[NH+](C)CCNc1ncnc2c1ncn2[C@H]1C[N@H+](CCc2ccccc2)C[C@@H](CO)O1 ZINC000061908648 563149061 /nfs/dbraw/zinc/14/90/61/563149061.db2.gz WCWBSFPCGODGID-RBUKOAKNSA-N 2 1 425.537 1.234 3 0 IDAFMP C[NH+](C)CCNc1ncnc2c1ncn2[C@H]1C[N@@H+](CCc2ccccc2)C[C@@H](CO)O1 ZINC000061908648 563149062 /nfs/dbraw/zinc/14/90/62/563149062.db2.gz WCWBSFPCGODGID-RBUKOAKNSA-N 2 1 425.537 1.234 3 0 IDAFMP Nc1[nH]c2cc3c(cc2[nH+]1)N(Cc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1)CCC3 ZINC000003779346 132267881 /nfs/dbraw/zinc/26/78/81/132267881.db2.gz AIIOEPGQXVDMBH-UHFFFAOYSA-N 2 1 426.546 1.692 1 0 IDAFMP Cc1cnc(C[NH2+]Cc2ccc(CN3CCC[NH2+]CCNCCC[NH2+]CC3)cc2)cn1 ZINC000022875129 563025731 /nfs/dbraw/zinc/02/57/31/563025731.db2.gz NNODTJWTZJJMFX-UHFFFAOYSA-N 3 1 425.625 1.439 1 0 IDAFMP