smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cnc2c(c1)cc1c3c2cc([N+](=O)[O-])cc3C(=O)N([C@H](C)C[NH2+]CC[NH2+]C[C@@H](C)N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)C1=O ZINC000003931432 561687530 /nfs/dbraw/zinc/68/75/30/561687530.db2.gz HIDLEXMCANMAQH-WOJBJXKFSA-N 2 2 689.685 4.514 1 5 KJBFLP CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996639 561833336 /nfs/dbraw/zinc/83/33/36/561833336.db2.gz BTTAYOKAUFIVBM-VCXVHRGASA-N 2 2 702.878 4.979 1 5 KJBFLP CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996639 561833334 /nfs/dbraw/zinc/83/33/34/561833334.db2.gz BTTAYOKAUFIVBM-VCXVHRGASA-N 2 2 702.878 4.979 1 5 KJBFLP CC[C@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996646 561833325 /nfs/dbraw/zinc/83/33/25/561833325.db2.gz BTTAYOKAUFIVBM-SDZVROEXSA-N 2 2 702.878 4.979 1 5 KJBFLP CC[C@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc21)NC(=O)Cc1c[nH+]cn1Cc1ccc([N+](=O)[O-])cc1 ZINC000026996646 561833323 /nfs/dbraw/zinc/83/33/23/561833323.db2.gz BTTAYOKAUFIVBM-SDZVROEXSA-N 2 2 702.878 4.979 1 5 KJBFLP C[NH+](C)CCn1[nH]c2c3c1ccc(C(=O)NCC[NH+](C)CCNC(=O)c1ccc4c5c([nH]n4CC[NH+](C)C)c4ccccc4[nH+]c51)c3[nH+]c1ccccc21 ZINC000028458102 561924295 /nfs/dbraw/zinc/92/42/95/561924295.db2.gz IXKMQXWLWVIJPI-UHFFFAOYSA-N 5 2 725.902 4.870 1 5 KJBFLP CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+]34CC[NH+](CC3)CC4)cc2)[C@H]1O ZINC000028525240 561931208 /nfs/dbraw/zinc/93/12/08/561931208.db2.gz AEIIUJJQHJHHGW-VSJLXWSYSA-N 2 2 642.927 4.941 1 5 KJBFLP CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+]34CC[NH+](CC3)CC4)cc2)[C@H]1O ZINC000028525241 561931241 /nfs/dbraw/zinc/93/12/41/561931241.db2.gz QYMUFMXHGNOBEK-FZNHDDJXSA-N 2 2 686.980 4.958 1 5 KJBFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000028714035 561954398 /nfs/dbraw/zinc/95/43/98/561954398.db2.gz ZKYTVYVWGGGGKJ-UHFFFAOYSA-N 2 2 545.471 4.690 1 5 KJBFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000028714035 561954397 /nfs/dbraw/zinc/95/43/97/561954397.db2.gz ZKYTVYVWGGGGKJ-UHFFFAOYSA-N 2 2 545.471 4.690 1 5 KJBFLP Cc1cccc2nc3cccc(C(=O)NCC[NH+](C)CCC[N@H+](C)CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029212828 562006015 /nfs/dbraw/zinc/00/60/15/562006015.db2.gz QTPXBZWTQKSIIQ-UHFFFAOYSA-N 2 2 628.781 4.910 1 5 investigational KJBFLP Cc1cccc2nc3cccc(C(=O)NCC[NH+](C)CCC[N@@H+](C)CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029212828 562006013 /nfs/dbraw/zinc/00/60/13/562006013.db2.gz QTPXBZWTQKSIIQ-UHFFFAOYSA-N 2 2 628.781 4.910 1 5 investigational KJBFLP C[C@H](C[NH2+]CC[NH2+]C[C@@H](C)N1C(=O)c2cccc3c4ccccc4cc(c32)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000029406171 562020707 /nfs/dbraw/zinc/02/07/07/562020707.db2.gz VAONIWCBKNXYMU-NHCUHLMSSA-N 2 2 629.673 4.903 1 5 KJBFLP COc1ccc2cc3c4c(cccc4C(=O)N([C@H](C)C[NH2+]CC[NH2+]C[C@@H](C)N4C(=O)c5cccc6cc([N+](=O)[O-])cc(c65)C4=O)C3=O)c2c1 ZINC000029408458 562021211 /nfs/dbraw/zinc/02/12/11/562021211.db2.gz OZDKHRQMGGLLFT-NHCUHLMSSA-N 2 2 659.699 4.911 1 5 KJBFLP COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC ZINC000049112034 562664560 /nfs/dbraw/zinc/66/45/60/562664560.db2.gz ZWSYVXUTWLOAGF-IBGZPJMESA-N 2 2 520.593 4.875 1 5 KJBFLP COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@H]([NH3+])Cc5c[nH]c6ccccc56)c4)cc3c2cc1OC ZINC000049113709 562664660 /nfs/dbraw/zinc/66/46/60/562664660.db2.gz ZWSYVXUTWLOAGF-LJQANCHMSA-N 2 2 520.593 4.875 1 5 KJBFLP O=[N+]([O-])c1cccc(CN(CC[NH2+]CCCO)Cc2cccc(C[NH+](Cc3cccc([N+](=O)[O-])c3)Cc3cccc([N+](=O)[O-])c3)n2)c1 ZINC000049925443 562694739 /nfs/dbraw/zinc/69/47/39/562694739.db2.gz MPJIBMOXDFIANN-UHFFFAOYSA-N 2 2 643.701 4.983 1 5 KJBFLP C[C@@](C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)(c1cccs1)[NH+]1CCCCC1 ZINC000068197050 562715910 /nfs/dbraw/zinc/71/59/10/562715910.db2.gz NSUXHNATZRCPHE-VEERZVHFSA-N 2 2 507.680 4.852 1 5 KJBFLP C[C@@](C(=O)O[C@H]1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000073402700 562738642 /nfs/dbraw/zinc/73/86/42/562738642.db2.gz KBKMJOUMILUGRZ-DAUOMQBBSA-N 2 2 501.651 4.790 1 5 KJBFLP O=C(CC[NH+]1CCOCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CC[NH+]6CCOCC6)cc5)c4[nH]c23)cc1 ZINC000095543528 562757341 /nfs/dbraw/zinc/75/73/41/562757341.db2.gz LWHACTWEBUGWHF-UHFFFAOYSA-N 2 2 745.837 4.508 1 5 KJBFLP CC(C)(C)n1nnnc1[C@H]([NH2+]CCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590262 562775219 /nfs/dbraw/zinc/77/52/19/562775219.db2.gz DRNDJPCKZDMODY-WXVAWEFUSA-N 2 2 633.113 4.503 1 5 KJBFLP CC(C)(C)n1nnnc1[C@@H]([NH2+]CCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590263 562775233 /nfs/dbraw/zinc/77/52/33/562775233.db2.gz DRNDJPCKZDMODY-CUNXSJBXSA-N 2 2 633.113 4.503 1 5 KJBFLP CC(C)(C)n1nnnc1[C@H]([NH2+]CCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590678 562775301 /nfs/dbraw/zinc/77/53/01/562775301.db2.gz SNGUPXVBRMILDQ-NEKDWFFYSA-N 2 2 647.140 4.893 1 5 KJBFLP COc1ccc2[nH+]c3c4c(ccc3C(=O)NCC[NH+](C)CCNC(=O)c3ccc5c6c([nH]n5CC[NH+](C)C)c5cc(OC)ccc5[nH+]c63)n(CC[NH+](C)C)[nH]c4c2c1 ZINC000095606650 562782270 /nfs/dbraw/zinc/78/22/70/562782270.db2.gz DROAUCVRULHZGI-UHFFFAOYSA-N 5 2 785.954 4.887 1 5 KJBFLP Cc1cc[n+](CCC(=O)Nc2ccc3[nH+]c4ccc(NC(=O)CC[n+]5ccc(C)cc5)cc4cc3c2)cc1 ZINC000096284091 562795017 /nfs/dbraw/zinc/79/50/17/562795017.db2.gz GXABKJAVKCXMHV-UHFFFAOYSA-P 3 2 505.622 4.637 1 5 KJBFLP