smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)c21 ZINC000003662166 552407583 /nfs/dbraw/zinc/40/75/83/552407583.db2.gz LIUAIMHYWCNBLG-UHFFFAOYSA-N 1 2 539.471 2.988 10 0 KFAELO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009831433 553309350 /nfs/dbraw/zinc/30/93/50/553309350.db2.gz ODJUSGJPWMBSDS-UHFFFAOYSA-N 1 2 511.561 2.908 10 0 KFAELO CC(C)OCCCn1c2nnc(CCC(=O)N3CCN(c4cccc[nH+]4)CC3)n2c2ccccc2c1=O ZINC000009831625 553309793 /nfs/dbraw/zinc/30/97/93/553309793.db2.gz DRTNCGIDXJTYTP-UHFFFAOYSA-N 1 2 503.607 2.536 10 0 KFAELO O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009968872 553321902 /nfs/dbraw/zinc/32/19/02/553321902.db2.gz PQJRIHYQUMTLBS-UHFFFAOYSA-N 1 2 507.598 2.963 10 0 KFAELO O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2cccc[nH+]2)CC1 ZINC000017434312 561755277 /nfs/dbraw/zinc/75/52/77/561755277.db2.gz IUKUYUNGBMIDQD-UHFFFAOYSA-N 1 2 547.475 2.656 10 0 KFAELO CC(=O)N[C@H](CS(=O)(=O)c1cccc2cccnc21)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@H+]1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026731914 561816748 /nfs/dbraw/zinc/81/67/48/561816748.db2.gz CBVONKNRKVRZIS-HLCMLFPZSA-N 1 2 709.935 2.712 10 0 KFAELO CC(=O)N[C@H](CS(=O)(=O)c1cccc2cccnc21)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026731914 561816746 /nfs/dbraw/zinc/81/67/46/561816746.db2.gz CBVONKNRKVRZIS-HLCMLFPZSA-N 1 2 709.935 2.712 10 0 KFAELO CC(=O)N[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@H+]1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026735080 561817297 /nfs/dbraw/zinc/81/72/97/561817297.db2.gz KEAKEWINSNWPIW-UDQVHHHJSA-N 1 2 708.944 2.853 10 0 KFAELO CC(=O)N[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[N@@H+]1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026735080 561817296 /nfs/dbraw/zinc/81/72/96/561817296.db2.gz KEAKEWINSNWPIW-UDQVHHHJSA-N 1 2 708.944 2.853 10 0 KFAELO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F ZINC000026736388 561817491 /nfs/dbraw/zinc/81/74/91/561817491.db2.gz GCXUQJZQTKASDY-GQQCNCLLSA-N 1 2 730.847 2.846 10 0 KFAELO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)NC(=O)C(F)(F)F ZINC000026736388 561817490 /nfs/dbraw/zinc/81/74/90/561817490.db2.gz GCXUQJZQTKASDY-GQQCNCLLSA-N 1 2 730.847 2.846 10 0 KFAELO O=C(Cc1ccccc1)N(CC[NH+]1CCOCC1)C[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCO1 ZINC000034686249 553988483 /nfs/dbraw/zinc/98/84/83/553988483.db2.gz SYZJNISJEQTXAW-XMMPIXPASA-N 1 2 519.564 2.950 10 0 KFAELO O=C(Cc1ccccc1)N(CC[NH+]1CCOCC1)C[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCO1 ZINC000034686250 553988469 /nfs/dbraw/zinc/98/84/69/553988469.db2.gz SYZJNISJEQTXAW-DEOSSOPVSA-N 1 2 519.564 2.950 10 0 KFAELO O=C(c1ccccc1Cl)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926272 554098669 /nfs/dbraw/zinc/09/86/69/554098669.db2.gz VKGRRSNQMICVQD-UHFFFAOYSA-N 1 2 511.001 2.847 10 0 KFAELO CCOC(=O)[C@@H]1CCCN(C(=O)c2coc(CN(CC[NH+]3CCOCC3)Cc3ccc(F)cc3F)n2)C1 ZINC000036061511 554161539 /nfs/dbraw/zinc/16/15/39/554161539.db2.gz UAJYLJJNWDGLLQ-HXUWFJFHSA-N 1 2 520.577 2.703 10 0 KFAELO CCOC(=O)[C@H]1CCCN(C(=O)c2coc(CN(CC[NH+]3CCOCC3)Cc3ccc(F)cc3F)n2)C1 ZINC000036061512 554161592 /nfs/dbraw/zinc/16/15/92/554161592.db2.gz UAJYLJJNWDGLLQ-FQEVSTJZSA-N 1 2 520.577 2.703 10 0 KFAELO C[C@@H]1C[NH2+][C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 ZINC000043206251 562647050 /nfs/dbraw/zinc/64/70/50/562647050.db2.gz WGYPAJVJMXQXTR-ABNZCKJZSA-N 1 2 538.664 2.598 10 0 investigational KFAELO CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC[NH+]2CCN(c3ccccc3)CC2)C[C@H]1C ZINC000059503701 554399542 /nfs/dbraw/zinc/39/95/42/554399542.db2.gz HYFABAXGXZKVMD-QGZVFWFLSA-N 1 2 521.481 2.847 10 0 KFAELO CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCC[NH+]2CCN(c3ccccc3)CC2)C[C@@H]1C ZINC000059503702 554399639 /nfs/dbraw/zinc/39/96/39/554399639.db2.gz HYFABAXGXZKVMD-KRWDZBQOSA-N 1 2 521.481 2.847 10 0 KFAELO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000067898848 291768228 /nfs/dbraw/zinc/76/82/28/291768228.db2.gz UBOTWRNUWMIITD-GSFMPAGWSA-N 1 2 555.807 2.994 10 0 biogenic KFAELO C[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H]1CC[C@@]2(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000067898849 554535259 /nfs/dbraw/zinc/53/52/59/554535259.db2.gz UBOTWRNUWMIITD-CMLSFTRASA-N 1 2 555.807 2.994 10 0 biogenic KFAELO C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)Nc1ccc2ccccc2c1 ZINC000071788442 553639229 /nfs/dbraw/zinc/63/92/29/553639229.db2.gz NSTUGGBZPGMBQT-DFBJGRDBSA-N 1 2 542.596 2.660 10 0 KFAELO C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)Nc1ccc2ccccc2c1 ZINC000071788442 553639225 /nfs/dbraw/zinc/63/92/25/553639225.db2.gz NSTUGGBZPGMBQT-DFBJGRDBSA-N 1 2 542.596 2.660 10 0 KFAELO COC(=O)[C@H]1O[C@@H](Oc2cc3cc[nH+]c(Cc4ccc(OC)c(OC)c4)c3cc2OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077286735 553658472 /nfs/dbraw/zinc/65/84/72/553658472.db2.gz ZWGPYACNADIBPB-SIKAAIQYSA-N 1 2 641.626 2.923 10 0 in-vitro KFAELO CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@@H](C)C(=O)[O-])[C@H](CNc1ccc(C(N)=[NH2+])cc1)[N@H+]2C ZINC000089228500 553693445 /nfs/dbraw/zinc/69/34/45/553693445.db2.gz YKLUXYAMSGHBJX-FPWIQGANSA-N 1 2 503.607 2.807 10 0 KFAELO CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@@H](C)C(=O)[O-])[C@H](CNc1ccc(C(N)=[NH2+])cc1)[N@@H+]2C ZINC000089228500 553693443 /nfs/dbraw/zinc/69/34/43/553693443.db2.gz YKLUXYAMSGHBJX-FPWIQGANSA-N 1 2 503.607 2.807 10 0 KFAELO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O ZINC000095545803 562758298 /nfs/dbraw/zinc/75/82/98/562758298.db2.gz UEIIUHMWGABPPS-CYNCVGHESA-N 1 2 745.002 2.730 10 0 KFAELO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O ZINC000095545803 562758297 /nfs/dbraw/zinc/75/82/97/562758297.db2.gz UEIIUHMWGABPPS-CYNCVGHESA-N 1 2 745.002 2.730 10 0 KFAELO CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000100470876 562807127 /nfs/dbraw/zinc/80/71/27/562807127.db2.gz CBVCZFGXHXORBI-UILQWOSNSA-N 1 2 613.803 2.867 10 0 KFAELO CC(C)(C)NC(=O)[C@H]1CN(Cc2cccnc2)CC[N@@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000100470876 562807126 /nfs/dbraw/zinc/80/71/26/562807126.db2.gz CBVCZFGXHXORBI-UILQWOSNSA-N 1 2 613.803 2.867 10 0 KFAELO CC(C)(C)NC(=O)[C@H]1C[N@@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000100470876 562807125 /nfs/dbraw/zinc/80/71/25/562807125.db2.gz CBVCZFGXHXORBI-UILQWOSNSA-N 1 2 613.803 2.867 10 0 KFAELO CC(C)(C)NC(=O)[C@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000100470876 562807124 /nfs/dbraw/zinc/80/71/24/562807124.db2.gz CBVCZFGXHXORBI-UILQWOSNSA-N 1 2 613.803 2.867 10 0 KFAELO CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@H](C)C(=O)[O-])[C@H](CNc1ccc(C(N)=[NH2+])cc1)[N@H+]2C ZINC000101782226 554838567 /nfs/dbraw/zinc/83/85/67/554838567.db2.gz YKLUXYAMSGHBJX-NQTLKNRLSA-N 1 2 503.607 2.807 10 0 KFAELO CC[C@]12CC=C(N(C=O)c3ccccn3)C=C1N([C@H](C)C(=O)[O-])[C@H](CNc1ccc(C(N)=[NH2+])cc1)[N@@H+]2C ZINC000101782226 554838564 /nfs/dbraw/zinc/83/85/64/554838564.db2.gz YKLUXYAMSGHBJX-NQTLKNRLSA-N 1 2 503.607 2.807 10 0 KFAELO CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2C[N@@H+](Cc2ccccn2)CC3=O)CC1 ZINC000107429102 571420160 /nfs/dbraw/zinc/42/01/60/571420160.db2.gz YGSSOWXEZQPEQS-UIOOFZCWSA-N 1 2 547.700 2.802 10 0 KFAELO CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2C[N@H+](Cc2ccccn2)CC3=O)CC1 ZINC000107429102 571420159 /nfs/dbraw/zinc/42/01/59/571420159.db2.gz YGSSOWXEZQPEQS-UIOOFZCWSA-N 1 2 547.700 2.802 10 0 KFAELO