smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O ZINC000004217603 561694534 /nfs/dbraw/zinc/69/45/34/561694534.db2.gz ZHAGGRWTJXROKV-SMIHKQSGSA-N 1 2 505.575 1.085 10 0 in-man KDAELO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O ZINC000004217603 561694533 /nfs/dbraw/zinc/69/45/33/561694533.db2.gz ZHAGGRWTJXROKV-SMIHKQSGSA-N 1 2 505.575 1.085 10 0 in-man KDAELO CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000013759572 561727516 /nfs/dbraw/zinc/72/75/16/561727516.db2.gz TZVQRMYLYQNBOA-VXKWHMMOSA-N 1 2 504.628 1.630 10 0 in-vivo KDAELO CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C[NH+]1CCN(C)CC1)OCCO3 ZINC000022010625 561758922 /nfs/dbraw/zinc/75/89/22/561758922.db2.gz RVFGKBWWUQOIOU-NDEPHWFRSA-N 1 2 518.570 1.598 10 0 investigational KDAELO 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)NS(C)(=O)=O ZINC000026740906 561818125 /nfs/dbraw/zinc/81/81/25/561818125.db2.gz LYXPKYLWOJGHAC-CMMBNUEMSA-N 1 2 712.932 1.716 10 0 KDAELO 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)NS(C)(=O)=O ZINC000026740906 561818123 /nfs/dbraw/zinc/81/81/23/561818123.db2.gz LYXPKYLWOJGHAC-CMMBNUEMSA-N 1 2 712.932 1.716 10 0 KDAELO CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000027412506 561856560 /nfs/dbraw/zinc/85/65/60/561856560.db2.gz TZVQRMYLYQNBOA-FGZHOGPDSA-N 1 2 504.628 1.630 10 0 in-vivo KDAELO CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000027412512 561856535 /nfs/dbraw/zinc/85/65/35/561856535.db2.gz TZVQRMYLYQNBOA-FCHUYYIVSA-N 1 2 504.628 1.630 10 0 in-vivo KDAELO CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000027412516 561856566 /nfs/dbraw/zinc/85/65/66/561856566.db2.gz TZVQRMYLYQNBOA-YADHBBJMSA-N 1 2 504.628 1.630 10 0 in-vivo KDAELO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](CCO)CC3)ccc1OCC)[nH]c2=S ZINC000034039433 553980324 /nfs/dbraw/zinc/98/03/24/553980324.db2.gz XZVSAQIQEGFWQS-UHFFFAOYSA-N 1 2 520.681 1.969 10 0 in-vitro KDAELO CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)N4CC[NH+](Cc5ccccc5)CC4)cc3)nc2c1=O ZINC000035923133 554097114 /nfs/dbraw/zinc/09/71/14/554097114.db2.gz HHNGYTVWOXXKET-UHFFFAOYSA-N 1 2 508.604 1.996 10 0 in-vivo KDAELO Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@H](C)NC(=O)CNC(=O)OCc3ccccc3)ccc12 ZINC000071788400 553638824 /nfs/dbraw/zinc/63/88/24/553638824.db2.gz PUURKLXXNPHIFZ-MBSDFSHPSA-N 1 2 574.594 1.922 10 0 KDAELO Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3c[nH+]c[nH]3)NC(=O)[C@H](C)NC(=O)CNC(=O)OCc3ccccc3)ccc12 ZINC000071788400 553638822 /nfs/dbraw/zinc/63/88/22/553638822.db2.gz PUURKLXXNPHIFZ-MBSDFSHPSA-N 1 2 574.594 1.922 10 0 KDAELO O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(NC(CO)CO)cc1C[NH2+]CC2=O)NCc1ccccc1 ZINC000077261659 553655254 /nfs/dbraw/zinc/65/52/54/553655254.db2.gz NQXHQVQNKCBEFK-GOTSBHOMSA-N 1 2 524.662 1.885 10 0 KDAELO COC(=O)[C@H]1O[C@@H](Oc2cnc3c(c2)Cc2ccccc2[C@H]2C[N@H+](C)CCN32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077300746 553660592 /nfs/dbraw/zinc/66/05/92/553660592.db2.gz QGEFHCWNPPXYSE-FUDVWEAWSA-N 1 2 597.621 1.551 10 0 in-vitro KDAELO COC(=O)[C@H]1O[C@@H](Oc2cnc3c(c2)Cc2ccccc2[C@H]2C[N@@H+](C)CCN32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077300746 553660591 /nfs/dbraw/zinc/66/05/91/553660591.db2.gz QGEFHCWNPPXYSE-FUDVWEAWSA-N 1 2 597.621 1.551 10 0 in-vitro KDAELO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@@H+](Cc2ccc(C(F)(F)F)cc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976675 553972253 /nfs/dbraw/zinc/97/22/53/553972253.db2.gz VNGAPQAYHQCXHF-FUUVIJHQSA-N 1 2 676.689 1.036 10 0 KDAELO COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)[N@H+](Cc2ccc(C(F)(F)F)cc2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976675 553972251 /nfs/dbraw/zinc/97/22/51/553972251.db2.gz VNGAPQAYHQCXHF-FUUVIJHQSA-N 1 2 676.689 1.036 10 0 KDAELO COC(=O)[C@H]([C@@H](C)O)[C@@H]1NC(C(=O)OCOC(=O)C(C)(C)C)=C(SC2CN(C3=[NH+]CCS3)C2)[C@@H]1C ZINC000101697017 554831203 /nfs/dbraw/zinc/83/12/03/554831203.db2.gz RCIMVZWCHLOZJH-RRCSTGOVSA-N 1 2 529.681 1.586 10 0 in-vitro KDAELO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2cccc(Cl)c2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21 ZINC000108318006 571423352 /nfs/dbraw/zinc/42/33/52/571423352.db2.gz KYQPOPFWDSRQFY-LUFNOOMBSA-N 1 2 582.119 1.212 10 0 KDAELO O=S1(=O)NC[C@H](O)C[N@H+](Cc2cccc(Cl)c2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21 ZINC000108318006 571423351 /nfs/dbraw/zinc/42/33/51/571423351.db2.gz KYQPOPFWDSRQFY-LUFNOOMBSA-N 1 2 582.119 1.212 10 0 KDAELO O=S1(=O)NC[C@H](O)C[N@@H+](Cc2ccccc2F)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21 ZINC000108318112 571423349 /nfs/dbraw/zinc/42/33/49/571423349.db2.gz CZWRCKYPNSMSPP-WFCWEMFUSA-N 1 2 557.644 1.924 10 0 KDAELO O=S1(=O)NC[C@H](O)C[N@H+](Cc2ccccc2F)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3cccnc3)ccc21 ZINC000108318112 571423348 /nfs/dbraw/zinc/42/33/48/571423348.db2.gz CZWRCKYPNSMSPP-WFCWEMFUSA-N 1 2 557.644 1.924 10 0 KDAELO CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C(=O)NCCNC(=O)NC2CCN(c4cccc[nH+]4)CC2)nc3NCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000150664074 571528486 /nfs/dbraw/zinc/52/84/86/571528486.db2.gz ZOTHAEBAWXWVID-FDVDZDDFSA-N 1 2 777.887 1.919 10 0 KDAELO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000150666541 562849012 /nfs/dbraw/zinc/84/90/12/562849012.db2.gz QSBGWDDCOJYQGY-UBFUHMFGSA-N 1 2 774.920 1.187 10 0 KDAELO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000150666541 562849011 /nfs/dbraw/zinc/84/90/11/562849011.db2.gz QSBGWDDCOJYQGY-UBFUHMFGSA-N 1 2 774.920 1.187 10 0 KDAELO