smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]C1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1 ZINC000003922692 561685995 /nfs/dbraw/zinc/68/59/95/561685995.db2.gz LGVOTNOMAMGKRU-XHRNTERESA-N 2 2 701.913 2.841 1 0 KFAFLP [NH3+]C1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1 ZINC000003922692 561685994 /nfs/dbraw/zinc/68/59/94/561685994.db2.gz LGVOTNOMAMGKRU-XHRNTERESA-N 2 2 701.913 2.841 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccc(F)c(F)c3)[C@H](Cc3ccccc3)C2)c1 ZINC000003944389 561689740 /nfs/dbraw/zinc/68/97/40/561689740.db2.gz PUKARVRQDSPFPB-ZEQKJWHPSA-N 2 2 599.704 2.990 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccc(F)c(F)c3)[C@H](Cc3ccccc3)C2)c1 ZINC000003944389 561689738 /nfs/dbraw/zinc/68/97/38/561689738.db2.gz PUKARVRQDSPFPB-ZEQKJWHPSA-N 2 2 599.704 2.990 1 0 KFAFLP CC1(C)C[NH2+]C[C@@](C)(OCc2ccccc2)C(=O)NC(C)(C)C[NH2+]C[C@@](C)(OCc2ccccc2)C(=O)N1 ZINC000005835773 561699076 /nfs/dbraw/zinc/69/90/76/561699076.db2.gz JSBUWPSHJRQPDC-LOYHVIPDSA-N 2 2 524.706 2.920 1 0 KFAFLP CC1(C)C[NH2+]C[C@](C)(OCc2ccccc2)C(=O)NC(C)(C)C[NH2+]C[C@@](C)(OCc2ccccc2)C(=O)N1 ZINC000005835775 561699050 /nfs/dbraw/zinc/69/90/50/561699050.db2.gz JSBUWPSHJRQPDC-RNPORBBMSA-N 2 2 524.706 2.920 1 0 KFAFLP CC1(C)C[NH2+]C[C@](C)(OCc2ccccc2)C(=O)NC(C)(C)C[NH2+]C[C@](C)(OCc2ccccc2)C(=O)N1 ZINC000005835785 561699058 /nfs/dbraw/zinc/69/90/58/561699058.db2.gz JSBUWPSHJRQPDC-KYJUHHDHSA-N 2 2 524.706 2.920 1 0 KFAFLP [NH3+]CC1CC[NH+](CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc(N3CCOCC3)cc2)CC1 ZINC000013492165 561716236 /nfs/dbraw/zinc/71/62/36/561716236.db2.gz UDGMVUGWIIYQOU-UHFFFAOYSA-N 2 2 500.603 2.734 1 0 KFAFLP Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3ccc(I)cc3)cc2)c[nH+]1 ZINC000026163175 561768869 /nfs/dbraw/zinc/76/88/69/561768869.db2.gz CJYLMYWVSLAUFF-IBGZPJMESA-N 2 2 568.437 2.641 1 0 KFAFLP C[NH+]1CCN(c2nc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3nc2N2CC[NH+](C)CC2)CC1 ZINC000026163328 561768872 /nfs/dbraw/zinc/76/88/72/561768872.db2.gz UPCODOUCRPKIOT-UHFFFAOYSA-N 2 2 516.071 2.588 1 0 KFAFLP C[NH+]1CCN(c2nc3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3nc2N2CC[NH+](C)CC2)CC1 ZINC000026172787 561770249 /nfs/dbraw/zinc/77/02/49/561770249.db2.gz MRBCUUPOPCQSIE-UHFFFAOYSA-N 2 2 549.623 2.953 1 0 KFAFLP Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c[nH+]1 ZINC000026183409 561772183 /nfs/dbraw/zinc/77/21/83/561772183.db2.gz MMTSAMHMDBSVAB-IBGZPJMESA-N 2 2 521.437 2.799 1 0 KFAFLP COc1ccccc1OCC[NH+]1CCN(c2ccc(=O)n(CC[NH+]3CCN(c4ccccc4Cl)CC3)n2)CC1 ZINC000026183900 561772292 /nfs/dbraw/zinc/77/22/92/561772292.db2.gz OHUWKOQXGAVKIV-UHFFFAOYSA-N 2 2 553.107 2.929 1 0 KFAFLP C[NH+](C)CCn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026187213 561772836 /nfs/dbraw/zinc/77/28/36/561772836.db2.gz ILSJUWBVGJBUPQ-KRCBVYEFSA-N 2 2 726.949 2.730 1 0 KFAFLP C[NH+](C)CCn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026187213 561772834 /nfs/dbraw/zinc/77/28/34/561772834.db2.gz ILSJUWBVGJBUPQ-KRCBVYEFSA-N 2 2 726.949 2.730 1 0 KFAFLP COc1ccccc1OCC[NH+]1CCN(c2ccc(=O)n(CCC[NH+]3CCN(c4ccccc4OC)CC3)n2)CC1 ZINC000026249267 561773789 /nfs/dbraw/zinc/77/37/89/561773789.db2.gz CVYYPYNUBRBMSQ-UHFFFAOYSA-N 2 2 562.715 2.674 1 0 KFAFLP [NH3+]CCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCn1cc[nH+]c1)C(=O)NCCC1CCCCC1 ZINC000026575980 561799651 /nfs/dbraw/zinc/79/96/51/561799651.db2.gz UIWIBGNKCXMZLN-UIOOFZCWSA-N 2 2 548.773 2.791 1 0 KFAFLP Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nsc(NCCCC[NH3+])c4Cl)cn3C)cn2C)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000026576014 561799900 /nfs/dbraw/zinc/79/99/00/561799900.db2.gz UWOMVFBOGNCHGQ-UHFFFAOYSA-N 2 2 728.280 2.782 1 0 KFAFLP O=C(CC[NH+]1CCN(c2ncccn2)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[NH+]3CCN(c4ncccn4)CC3)ccc1-2 ZINC000026579228 561804267 /nfs/dbraw/zinc/80/42/67/561804267.db2.gz OOKBCIWBXSVSRE-UHFFFAOYSA-N 2 2 646.756 2.780 1 0 KFAFLP C[NH+](C)CCNC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026669961 561812045 /nfs/dbraw/zinc/81/20/45/561812045.db2.gz IXXYABZMVOOTJB-ORYMTKCHSA-N 2 2 715.962 2.800 1 0 KFAFLP C[NH+](C)CCNC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026669961 561812043 /nfs/dbraw/zinc/81/20/43/561812043.db2.gz IXXYABZMVOOTJB-ORYMTKCHSA-N 2 2 715.962 2.800 1 0 KFAFLP [NH3+]C1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1 ZINC000026672370 561812754 /nfs/dbraw/zinc/81/27/54/561812754.db2.gz BIQGFPZYIFLDHW-PRTBYXSSSA-N 2 2 703.885 2.813 1 0 KFAFLP [NH3+]C1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1 ZINC000026672370 561812752 /nfs/dbraw/zinc/81/27/52/561812752.db2.gz BIQGFPZYIFLDHW-PRTBYXSSSA-N 2 2 703.885 2.813 1 0 KFAFLP CN(CCC[NH+](C)C)C[C@H]1O[C@@H](C[N@@H+](C)CCC[NH+](C)C)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N21 ZINC000026752927 561820186 /nfs/dbraw/zinc/82/01/86/561820186.db2.gz GUMXGSLHDHBJAK-KIYFCNKGSA-N 3 2 595.793 2.500 1 0 KFAFLP CN(CCC[NH+](C)C)C[C@H]1O[C@@H](C[N@H+](C)CCC[NH+](C)C)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N21 ZINC000026752927 561820184 /nfs/dbraw/zinc/82/01/84/561820184.db2.gz GUMXGSLHDHBJAK-KIYFCNKGSA-N 3 2 595.793 2.500 1 0 KFAFLP CN(C[C@H]1O[C@@H](C[N@@H+](C)C2CC[NH+](C)CC2)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N21)C1CC[NH+](C)CC1 ZINC000026823935 561821600 /nfs/dbraw/zinc/82/16/00/561821600.db2.gz GTPAICSKPOIEBR-YWFNMOQXSA-N 3 2 619.815 2.785 1 0 KFAFLP CN(C[C@H]1O[C@@H](C[N@H+](C)C2CC[NH+](C)CC2)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N21)C1CC[NH+](C)CC1 ZINC000026823935 561821599 /nfs/dbraw/zinc/82/15/99/561821599.db2.gz GTPAICSKPOIEBR-YWFNMOQXSA-N 3 2 619.815 2.785 1 0 KFAFLP O=C(NCC[NH2+]CC[NH2+]CCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1 ZINC000026978614 561831132 /nfs/dbraw/zinc/83/11/32/561831132.db2.gz FWHUPWYRMXUXKB-UHFFFAOYSA-N 2 2 647.992 2.732 1 0 KFAFLP CN1CC[NH+]=C1c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(O[C@H]3C[NH2+][C@H](C(=O)[O-])C3)c2F)c1 ZINC000027102458 561839087 /nfs/dbraw/zinc/83/90/87/561839087.db2.gz VNQPTQBZRMCGSE-SJORKVTESA-N 2 2 568.537 2.820 1 0 KFAFLP COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CC[NH+](C)CC1)CC4)Cc1cc(OCCC[NH+]2CCN(C)CC2)ccc1-3 ZINC000027195799 561844236 /nfs/dbraw/zinc/84/42/36/561844236.db2.gz ZJTAUMHMRBMGIQ-UHFFFAOYSA-N 2 2 614.791 2.976 1 0 KFAFLP COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CC[NH+](C)CC1)CC4)Cc1cc(OCCCN2CC[NH+](C)CC2)ccc1-3 ZINC000027195799 561844235 /nfs/dbraw/zinc/84/42/35/561844235.db2.gz ZJTAUMHMRBMGIQ-UHFFFAOYSA-N 2 2 614.791 2.976 1 0 KFAFLP CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH+]c[nH]1)C2 ZINC000027313820 561851237 /nfs/dbraw/zinc/85/12/37/561851237.db2.gz UQKPGAVIKWODHF-XOSJJEKJSA-N 2 2 539.746 2.900 1 0 KFAFLP CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CC(=O)N1CC[NH+](C)CC1)Cc1ccccc1 ZINC000027523047 561864753 /nfs/dbraw/zinc/86/47/53/561864753.db2.gz WJQFHRUDUDEEDW-YVNNRUMDSA-N 2 2 652.881 2.683 1 0 KFAFLP CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CC(=O)N1CC[NH+](C)CC1)Cc1ccccc1 ZINC000027523047 561864751 /nfs/dbraw/zinc/86/47/51/561864751.db2.gz WJQFHRUDUDEEDW-YVNNRUMDSA-N 2 2 652.881 2.683 1 0 KFAFLP CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]([NH3+])Cc3c[nH+]c[nH]3)CC2)c2ccccc21 ZINC000027523143 561864890 /nfs/dbraw/zinc/86/48/90/561864890.db2.gz CNEVNNMBIGDVSA-WUFINQPMSA-N 2 2 600.745 2.500 1 0 KFAFLP C[C@@H](NC(=O)CC[NH+]1CCOCC1)C(=O)N1CC[NH+](CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1 ZINC000027740009 561882271 /nfs/dbraw/zinc/88/22/71/561882271.db2.gz SFFKCVGDEXNBPX-HSZRJFAPSA-N 2 2 594.688 2.683 1 0 KFAFLP C[C@@H](NC(=O)CC[NH+]1CCOCC1)C(=O)N1CC[NH+](CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000027744868 561883002 /nfs/dbraw/zinc/88/30/02/561883002.db2.gz BQHLYOPBOIAECI-HSZRJFAPSA-N 2 2 600.736 2.749 1 0 KFAFLP [NH3+]CNC(=O)N1CCC(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027998395 561894178 /nfs/dbraw/zinc/89/41/78/561894178.db2.gz XJVLIHWJSFYQBB-AREMUKBSSA-N 2 2 511.070 2.795 1 0 KFAFLP [NH3+]CNC(=O)N1CCC(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027998400 561894182 /nfs/dbraw/zinc/89/41/82/561894182.db2.gz XJVLIHWJSFYQBB-SANMLTNESA-N 2 2 511.070 2.795 1 0 KFAFLP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[NH+](C2(Cn3cncn3)CCCC2)CC1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000028343832 561914502 /nfs/dbraw/zinc/91/45/02/561914502.db2.gz VIPGFEANJITEBQ-WUFINQPMSA-N 2 2 576.145 2.831 1 0 KFAFLP O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[NH+](C2(Cn3cncn3)CCCC2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000028343842 561914486 /nfs/dbraw/zinc/91/44/86/561914486.db2.gz VIPGFEANJITEBQ-VSGBNLITSA-N 2 2 576.145 2.831 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C[C@@H]([NH3+])Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028373408 561918793 /nfs/dbraw/zinc/91/87/93/561918793.db2.gz FOJSXRONJUPKFM-LSYYVWMOSA-N 2 2 535.714 2.796 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C[C@@H]([NH3+])Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028373408 561918792 /nfs/dbraw/zinc/91/87/92/561918792.db2.gz FOJSXRONJUPKFM-LSYYVWMOSA-N 2 2 535.714 2.796 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccccc3F)[C@@H](Cc3ccccc3)C2)c1 ZINC000028377494 561919477 /nfs/dbraw/zinc/91/94/77/561919477.db2.gz GBBBKJDYCNYZCS-IGKIAQTJSA-N 2 2 581.714 2.851 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccccc3F)[C@@H](Cc3ccccc3)C2)c1 ZINC000028377494 561919476 /nfs/dbraw/zinc/91/94/76/561919476.db2.gz GBBBKJDYCNYZCS-IGKIAQTJSA-N 2 2 581.714 2.851 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1 ZINC000028377505 561919495 /nfs/dbraw/zinc/91/94/95/561919495.db2.gz GBBBKJDYCNYZCS-RPLLCQBOSA-N 2 2 581.714 2.851 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1 ZINC000028377505 561919493 /nfs/dbraw/zinc/91/94/93/561919493.db2.gz GBBBKJDYCNYZCS-RPLLCQBOSA-N 2 2 581.714 2.851 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccccc3F)[C@@H](Cc3ccccc3)C2)c1 ZINC000028384441 561920789 /nfs/dbraw/zinc/92/07/89/561920789.db2.gz GBBBKJDYCNYZCS-SQHAQQRYSA-N 2 2 581.714 2.851 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccccc3F)[C@@H](Cc3ccccc3)C2)c1 ZINC000028384441 561920788 /nfs/dbraw/zinc/92/07/88/561920788.db2.gz GBBBKJDYCNYZCS-SQHAQQRYSA-N 2 2 581.714 2.851 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1 ZINC000028385178 561920999 /nfs/dbraw/zinc/92/09/99/561920999.db2.gz GBBBKJDYCNYZCS-SHQCIBLASA-N 2 2 581.714 2.851 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1 ZINC000028385178 561920997 /nfs/dbraw/zinc/92/09/97/561920997.db2.gz GBBBKJDYCNYZCS-SHQCIBLASA-N 2 2 581.714 2.851 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028386169 561921041 /nfs/dbraw/zinc/92/10/41/561921041.db2.gz KGJULGSPFQYBAN-NAKRPHOHSA-N 2 2 563.724 2.712 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028386169 561921039 /nfs/dbraw/zinc/92/10/39/561921039.db2.gz KGJULGSPFQYBAN-NAKRPHOHSA-N 2 2 563.724 2.712 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000028386175 561921102 /nfs/dbraw/zinc/92/11/02/561921102.db2.gz KGJULGSPFQYBAN-LEAFIULHSA-N 2 2 563.724 2.712 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000028386175 561921100 /nfs/dbraw/zinc/92/11/00/561921100.db2.gz KGJULGSPFQYBAN-LEAFIULHSA-N 2 2 563.724 2.712 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028387386 561921341 /nfs/dbraw/zinc/92/13/41/561921341.db2.gz KGJULGSPFQYBAN-LSYYVWMOSA-N 2 2 563.724 2.712 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028387386 561921339 /nfs/dbraw/zinc/92/13/39/561921339.db2.gz KGJULGSPFQYBAN-LSYYVWMOSA-N 2 2 563.724 2.712 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000028387392 561921372 /nfs/dbraw/zinc/92/13/72/561921372.db2.gz KGJULGSPFQYBAN-LBNVMWSVSA-N 2 2 563.724 2.712 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000028387392 561921370 /nfs/dbraw/zinc/92/13/70/561921370.db2.gz KGJULGSPFQYBAN-LBNVMWSVSA-N 2 2 563.724 2.712 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccc(F)c(F)c3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028387398 561921416 /nfs/dbraw/zinc/92/14/16/561921416.db2.gz PUKARVRQDSPFPB-OZXSUGGESA-N 2 2 599.704 2.990 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccc(F)c(F)c3)[C@@H](Cc3ccccc3)C2)c1 ZINC000028387398 561921414 /nfs/dbraw/zinc/92/14/14/561921414.db2.gz PUKARVRQDSPFPB-OZXSUGGESA-N 2 2 599.704 2.990 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccc(F)c(F)c3)[C@H](Cc3ccccc3)C2)c1 ZINC000028387405 561921459 /nfs/dbraw/zinc/92/14/59/561921459.db2.gz PUKARVRQDSPFPB-JYFHCDHNSA-N 2 2 599.704 2.990 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@@H]([NH3+])Cc3ccc(F)c(F)c3)[C@H](Cc3ccccc3)C2)c1 ZINC000028387405 561921458 /nfs/dbraw/zinc/92/14/58/561921458.db2.gz PUKARVRQDSPFPB-JYFHCDHNSA-N 2 2 599.704 2.990 1 0 KFAFLP [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](C2(CNCC3=CC=CC[NH2+]3)CCCCC2)CC1 ZINC000028457605 561924179 /nfs/dbraw/zinc/92/41/79/561924179.db2.gz LYMBJWACXHASSV-AREMUKBSSA-N 3 2 577.601 2.850 1 0 KFAFLP [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](C2(CNC(=O)C(F)(F)F)CCCCC2)CC1 ZINC000028462671 561925632 /nfs/dbraw/zinc/92/56/32/561925632.db2.gz HNZBQJZOBDROGE-HXUWFJFHSA-N 2 2 580.479 2.895 1 0 KFAFLP COc1cc(-c2cc(SC)n(-c3nc(NCCC[NH+]4CCOCC4)nc(NCCC[NH+]4CCOCC4)n3)n2)cc(OC)c1OC ZINC000028528856 561933419 /nfs/dbraw/zinc/93/34/19/561933419.db2.gz AFZFFVNESNGXQI-UHFFFAOYSA-N 2 2 643.815 2.740 1 0 KFAFLP COc1ccc(-c2cc(SC)n(-c3nc(NCCC[NH+]4CCOCC4)nc(NCCC[NH+]4CCOCC4)n3)n2)cc1OC ZINC000028528974 561933571 /nfs/dbraw/zinc/93/35/71/561933571.db2.gz RCYDAJPHGLGZAA-UHFFFAOYSA-N 2 2 613.789 2.732 1 0 KFAFLP COc1cccc(C(=[NH2+])Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCOCC5)n(C)c4)n(C)c3)n(C)c2)c1 ZINC000028864253 561973121 /nfs/dbraw/zinc/97/31/21/561973121.db2.gz WDFWPNPZCNPPJR-UHFFFAOYSA-N 2 2 629.722 2.715 1 0 KFAFLP [NH3+][C@@H]1CC[N@@H+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C[C@H]1O ZINC000029040639 561990771 /nfs/dbraw/zinc/99/07/71/561990771.db2.gz DRUPVGBBYMYKJN-FGZHOGPDSA-N 2 2 551.554 2.585 1 0 KFAFLP [NH3+][C@@H]1CC[N@H+](Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)C[C@H]1O ZINC000029040639 561990769 /nfs/dbraw/zinc/99/07/69/561990769.db2.gz DRUPVGBBYMYKJN-FGZHOGPDSA-N 2 2 551.554 2.585 1 0 KFAFLP [NH3+][C@@H]1C[C@H]([NH3+])CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)[nH+]c(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)c2)C1 ZINC000029048912 561993882 /nfs/dbraw/zinc/99/38/82/561993882.db2.gz IADVJEPFBAYWDD-MESAYYPLSA-N 5 2 581.725 2.666 1 0 KFAFLP COCC[NH+]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000029129061 562001636 /nfs/dbraw/zinc/00/16/36/562001636.db2.gz PISDRYDPMHRPDI-GHTZIAJQSA-N 2 2 531.082 2.515 1 0 KFAFLP COCC[NH+]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000029129061 562001635 /nfs/dbraw/zinc/00/16/35/562001635.db2.gz PISDRYDPMHRPDI-GHTZIAJQSA-N 2 2 531.082 2.515 1 0 KFAFLP COCC[N@H+]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[NH+](C)CC3)C1 ZINC000029129061 562001634 /nfs/dbraw/zinc/00/16/34/562001634.db2.gz PISDRYDPMHRPDI-GHTZIAJQSA-N 2 2 531.082 2.515 1 0 KFAFLP COCC[N@@H+]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[NH+](C)CC3)C1 ZINC000029129061 562001633 /nfs/dbraw/zinc/00/16/33/562001633.db2.gz PISDRYDPMHRPDI-GHTZIAJQSA-N 2 2 531.082 2.515 1 0 KFAFLP Cn1cc[nH+]c1CC[N@H+]1CC[C@@H](N2CC(=O)N3[C@H](Cc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)OCO4)C2=O)C1 ZINC000029219324 562006900 /nfs/dbraw/zinc/00/69/00/562006900.db2.gz YZGQJZATJHVGNR-YMLOERMTSA-N 2 2 552.635 2.632 1 0 KFAFLP Cn1cc[nH+]c1CC[N@@H+]1CC[C@@H](N2CC(=O)N3[C@H](Cc4c5ccccc5[nH]c4[C@H]3c3ccc4c(c3)OCO4)C2=O)C1 ZINC000029219324 562006898 /nfs/dbraw/zinc/00/68/98/562006898.db2.gz YZGQJZATJHVGNR-YMLOERMTSA-N 2 2 552.635 2.632 1 0 KFAFLP O=C1CN([C@@H]2CC[N@@H+](CCc3[nH]cc[nH+]3)C2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000029219784 562007092 /nfs/dbraw/zinc/00/70/92/562007092.db2.gz YTJGKYQHLWOFEC-XGBAOLAVSA-N 2 2 538.608 2.622 1 0 KFAFLP O=C1CN([C@@H]2CC[N@H+](CCc3[nH]cc[nH+]3)C2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000029219784 562007090 /nfs/dbraw/zinc/00/70/90/562007090.db2.gz YTJGKYQHLWOFEC-XGBAOLAVSA-N 2 2 538.608 2.622 1 0 KFAFLP [NH2+]=C1NC(=[NH2+])N(c2ccc(Cl)cc2)[C@H](C2CCC3(CC2)NC(=[NH2+])NC(=[NH2+])N3c2ccc(Cl)cc2)N1 ZINC000029412033 562021916 /nfs/dbraw/zinc/02/19/16/562021916.db2.gz MFEIPVIKNUIJMW-JPXPCZGSSA-N 4 2 513.437 2.805 1 0 KFAFLP [NH2+]=C1NC(=[NH2+])N(c2ccc(Cl)cc2)[C@@H](C2CCC3(CC2)NC(=[NH2+])NC(=[NH2+])N3c2ccc(Cl)cc2)N1 ZINC000029412036 562021927 /nfs/dbraw/zinc/02/19/27/562021927.db2.gz MFEIPVIKNUIJMW-XJCQOYGMSA-N 4 2 513.437 2.805 1 0 KFAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCCCCCOc2ccc(N3C(=[NH2+])NC(=[NH2+])NC3(C)C)cc2)cc1 ZINC000029416521 562022969 /nfs/dbraw/zinc/02/29/69/562022969.db2.gz VZDJJSBVMFOYLG-UHFFFAOYSA-N 4 2 534.669 2.686 1 0 KFAFLP CSc1ccc(C[NH2+][C@H]2CC[N@@H+](C)C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000034314520 562038702 /nfs/dbraw/zinc/03/87/02/562038702.db2.gz HNYWXTUFPHFELD-LEWJYISDSA-N 2 2 509.598 2.718 1 0 KFAFLP CSc1ccc(C[NH2+][C@H]2CC[N@H+](C)C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000034314520 562038700 /nfs/dbraw/zinc/03/87/00/562038700.db2.gz HNYWXTUFPHFELD-LEWJYISDSA-N 2 2 509.598 2.718 1 0 KFAFLP O=C(C[C@@H]1C[N@@H+](Cc2ccccc2)CCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035270087 562044961 /nfs/dbraw/zinc/04/49/61/562044961.db2.gz IQVGYCFOQODFLE-HSZRJFAPSA-N 2 2 511.586 2.788 1 0 KFAFLP O=C(C[C@@H]1C[N@H+](Cc2ccccc2)CCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035270087 562044960 /nfs/dbraw/zinc/04/49/60/562044960.db2.gz IQVGYCFOQODFLE-HSZRJFAPSA-N 2 2 511.586 2.788 1 0 KFAFLP COc1cc(F)c2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2c1 ZINC000035923260 562045755 /nfs/dbraw/zinc/04/57/55/562045755.db2.gz WYKDVOJJSOHWCG-LHSJRXKWSA-N 2 2 515.586 2.586 1 0 KFAFLP COc1cc(F)c2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2c1 ZINC000035923260 562045754 /nfs/dbraw/zinc/04/57/54/562045754.db2.gz WYKDVOJJSOHWCG-LHSJRXKWSA-N 2 2 515.586 2.586 1 0 KFAFLP [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2[nH+]cccc2CNC(=O)c2ccco2)CC1 ZINC000036284843 562053426 /nfs/dbraw/zinc/05/34/26/562053426.db2.gz NOTCJXSLXLGFJI-JOCHJYFZSA-N 2 2 573.481 2.636 1 0 KFAFLP COc1ccc(CC(=O)NCc2ccc[nH+]c2N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)NC(=O)CC[NH3+])CC2)cc1 ZINC000036285091 562053745 /nfs/dbraw/zinc/05/37/45/562053745.db2.gz QXRYOEKGEZXLRD-HHHXNRCGSA-N 2 2 627.573 2.981 1 0 KFAFLP COc1ccccc1CC(=O)NCc1ccc[nH+]c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CC[NH3+])CC1 ZINC000036285108 562053820 /nfs/dbraw/zinc/05/38/20/562053820.db2.gz BLYGDDVCJKBLAW-AREMUKBSSA-N 2 2 627.573 2.981 1 0 KFAFLP CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H]([NH3+])Cc2c[nH+]cn2C)CC1 ZINC000036286088 562054645 /nfs/dbraw/zinc/05/46/45/562054645.db2.gz GULVVTHHUIIMRL-VSGBNLITSA-N 2 2 559.711 2.956 1 0 KFAFLP CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H]([NH3+])Cc2c[nH+]c[nH]2)CC1 ZINC000036286091 562054653 /nfs/dbraw/zinc/05/46/53/562054653.db2.gz ZQZZWEILEDVQTR-KAYWLYCHSA-N 2 2 545.684 2.945 1 0 KFAFLP CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)CC1 ZINC000036286104 562054609 /nfs/dbraw/zinc/05/46/09/562054609.db2.gz ZQZZWEILEDVQTR-RRPNLBNLSA-N 2 2 545.684 2.945 1 0 KFAFLP COc1cc2c(cc1OCCCCCC(N)=O)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382579 562059915 /nfs/dbraw/zinc/05/99/15/562059915.db2.gz KRYPMHCFNMRGOG-UHFFFAOYSA-N 3 2 513.687 2.711 1 0 KFAFLP COc1cc2c(cc1OCCCCCC(N)=O)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382579 562059913 /nfs/dbraw/zinc/05/99/13/562059913.db2.gz KRYPMHCFNMRGOG-UHFFFAOYSA-N 3 2 513.687 2.711 1 0 KFAFLP CCN(CC(=O)N1CC[NH+](C2CC[NH+](C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040422898 562076158 /nfs/dbraw/zinc/07/61/58/562076158.db2.gz HBBWAOOGJLRAAQ-UHFFFAOYSA-N 2 2 502.663 2.785 1 0 KFAFLP COc1cc(C(C)C)c(Oc2c[nH+]c(NCCN3CC[NH2+]CC3)nc2N)cc1I ZINC000040423683 562076298 /nfs/dbraw/zinc/07/62/98/562076298.db2.gz XSLRIMWVCONACE-UHFFFAOYSA-N 2 2 512.396 2.905 1 0 KFAFLP CSc1ccc(C[NH2+][C@@H]2CC[N@@H+](C)C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040424469 562076456 /nfs/dbraw/zinc/07/64/56/562076456.db2.gz HNYWXTUFPHFELD-NHCUHLMSSA-N 2 2 509.598 2.718 1 0 KFAFLP CSc1ccc(C[NH2+][C@@H]2CC[N@H+](C)C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040424469 562076454 /nfs/dbraw/zinc/07/64/54/562076454.db2.gz HNYWXTUFPHFELD-NHCUHLMSSA-N 2 2 509.598 2.718 1 0 KFAFLP CCSc1ccc(C[NH2+][C@@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040424786 562076394 /nfs/dbraw/zinc/07/63/94/562076394.db2.gz RTSIROWBBFPFHQ-RTWAWAEBSA-N 2 2 509.598 2.766 1 0 KFAFLP CCSc1ccc(C[NH2+][C@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040424788 562076450 /nfs/dbraw/zinc/07/64/50/562076450.db2.gz RTSIROWBBFPFHQ-SFTDATJTSA-N 2 2 509.598 2.766 1 0 KFAFLP CCSc1ccc(C[NH2+][C@@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040424790 562076480 /nfs/dbraw/zinc/07/64/80/562076480.db2.gz RTSIROWBBFPFHQ-NHCUHLMSSA-N 2 2 509.598 2.766 1 0 KFAFLP CCSc1ccc(C[NH2+][C@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040424792 562076383 /nfs/dbraw/zinc/07/63/83/562076383.db2.gz RTSIROWBBFPFHQ-LEWJYISDSA-N 2 2 509.598 2.766 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C[C@@H]([NH3+])Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000040533551 562077784 /nfs/dbraw/zinc/07/77/84/562077784.db2.gz FOJSXRONJUPKFM-LBNVMWSVSA-N 2 2 535.714 2.796 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C[C@@H]([NH3+])Cc3ccccc3)[C@H](Cc3ccccc3)C2)c1 ZINC000040533551 562077783 /nfs/dbraw/zinc/07/77/83/562077783.db2.gz FOJSXRONJUPKFM-LBNVMWSVSA-N 2 2 535.714 2.796 1 0 KFAFLP O=C(Cn1ccc(=O)[nH]c1=O)NCCC[NH2+]CCC[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000040899586 562083380 /nfs/dbraw/zinc/08/33/80/562083380.db2.gz POXCCPABFLSAKR-UHFFFAOYSA-N 2 2 525.653 2.604 1 0 KFAFLP Cc1[nH+]cc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)CC[NH+](C)C)CC4)cc3)n2)n1C(C)C ZINC000040917546 562084113 /nfs/dbraw/zinc/08/41/13/562084113.db2.gz SFQJTSXHVUPLIV-UHFFFAOYSA-N 2 2 512.684 2.986 1 0 KFAFLP [NH3+][C@@H](CC(=O)NC1(c2nc3ccc(OCC[NH+]4CCOCC4)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F ZINC000042806892 562089986 /nfs/dbraw/zinc/08/99/86/562089986.db2.gz IYUPXGCAYGHRFG-LJQANCHMSA-N 2 2 626.723 2.905 1 0 KFAFLP COc1nc2c(cc1F)ncc(Cl)c2CC[NH+]1CCC([NH2+]Cc2ccc3c(n2)NC(=O)CO3)CC1 ZINC000045228291 562659466 /nfs/dbraw/zinc/65/94/66/562659466.db2.gz KOCBQGCRZJYDRP-UHFFFAOYSA-N 2 2 500.962 2.954 1 0 KFAFLP O[C@@H](C[NH2+]CC[NH2+]C[C@H](O)COC(c1ccco1)c1ccco1)COC(c1ccco1)c1ccco1 ZINC000045259855 562660058 /nfs/dbraw/zinc/66/00/58/562660058.db2.gz WRZSVYUHKOUXQN-PMACEKPBSA-N 2 2 500.548 2.872 1 0 KFAFLP O[C@H](C[NH2+]CC[NH2+]C[C@@H](O)COC(c1ccco1)c1ccco1)COC(c1ccco1)c1ccco1 ZINC000045286077 562660215 /nfs/dbraw/zinc/66/02/15/562660215.db2.gz WRZSVYUHKOUXQN-WOJBJXKFSA-N 2 2 500.548 2.872 1 0 KFAFLP Clc1ccc2c(NCCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)[nH+]3)cc[nH+]c2c1 ZINC000045353585 562661751 /nfs/dbraw/zinc/66/17/51/562661751.db2.gz HNYSQAKKIQLFFG-UHFFFAOYSA-N 2 2 528.061 2.568 1 0 KFAFLP CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC[NH+]2CC(O)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C ZINC000049599991 562665010 /nfs/dbraw/zinc/66/50/10/562665010.db2.gz PLTSBEYMHCROKV-WZWQPEBYSA-N 2 2 622.844 2.937 1 0 KFAFLP CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(C2CCCCC2)[nH+]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000049694937 562670006 /nfs/dbraw/zinc/67/00/06/562670006.db2.gz QMSJLLJTHQWFNS-ZEQRLZLVSA-N 2 2 582.750 2.958 1 0 KFAFLP CC(C)(C)OC(=O)N[C@@H](Cc1c[nH+]c(C2CCCCC2)[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000049694937 562670005 /nfs/dbraw/zinc/67/00/05/562670005.db2.gz QMSJLLJTHQWFNS-ZEQRLZLVSA-N 2 2 582.750 2.958 1 0 KFAFLP C[C@@H](NC(=O)c1cc(C[NH2+]C[C@]([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 ZINC000049777137 562679698 /nfs/dbraw/zinc/67/96/98/562679698.db2.gz MFFYKCUQFUTDCE-NGOKVRLYSA-N 2 2 542.677 2.735 1 0 KFAFLP CC(=O)N1CC[NH+](CCSc2cc(-c3nn(C[C@H](O)C[NH+]4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1 ZINC000049780800 562682221 /nfs/dbraw/zinc/68/22/21/562682221.db2.gz ICPBGKIKHDNXQD-XMMPIXPASA-N 2 2 672.840 2.990 1 0 KFAFLP CC(=O)N1CC[NH+](CCSc2cc(-c3nn(C[C@@H](O)C[NH+]4CCCCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2C(F)(F)F)CC1 ZINC000049780801 562682288 /nfs/dbraw/zinc/68/22/88/562682288.db2.gz ICPBGKIKHDNXQD-DEOSSOPVSA-N 2 2 672.840 2.990 1 0 KFAFLP COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(OC)c(OC)c(OC)c2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049803687 562686223 /nfs/dbraw/zinc/68/62/23/562686223.db2.gz OWEQRTRVPQJODG-VIZCGCQYSA-N 2 2 671.803 2.576 1 0 KFAFLP COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049808115 562686553 /nfs/dbraw/zinc/68/65/53/562686553.db2.gz AWBFHCILUNNXIQ-IXCJQBJRSA-N 2 2 581.725 2.550 1 0 KFAFLP COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049808116 562686530 /nfs/dbraw/zinc/68/65/30/562686530.db2.gz AWBFHCILUNNXIQ-IAPPQJPRSA-N 2 2 581.725 2.550 1 0 KFAFLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(C)cc2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049808120 562686588 /nfs/dbraw/zinc/68/65/88/562686588.db2.gz SCAIPMVBSKFBQW-LMSSTIIKSA-N 2 2 595.752 2.859 1 0 KFAFLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(OC)cc2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049853420 562688848 /nfs/dbraw/zinc/68/88/48/562688848.db2.gz BLEKHENMFCIHBA-LMSSTIIKSA-N 2 2 611.751 2.559 1 0 KFAFLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(OC)c(OC)c(OC)c2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049853467 562688954 /nfs/dbraw/zinc/68/89/54/562688954.db2.gz OWEQRTRVPQJODG-YZNIXAGQSA-N 2 2 671.803 2.576 1 0 KFAFLP COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(C)cc2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049853473 562688920 /nfs/dbraw/zinc/68/89/20/562688920.db2.gz SCAIPMVBSKFBQW-PXJZQJOASA-N 2 2 595.752 2.859 1 0 KFAFLP COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(OC)cc2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049853478 562688949 /nfs/dbraw/zinc/68/89/49/562688949.db2.gz BLEKHENMFCIHBA-YTMVLYRLSA-N 2 2 611.751 2.559 1 0 KFAFLP COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccc(OC)cc2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049853479 562688911 /nfs/dbraw/zinc/68/89/11/562688911.db2.gz BLEKHENMFCIHBA-PXJZQJOASA-N 2 2 611.751 2.559 1 0 KFAFLP COC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccc(OC)cc2)N1c1nc(N2CC[NH+](C)CC2)nc(N2CC[NH+](C)CC2)n1 ZINC000049853492 562688907 /nfs/dbraw/zinc/68/89/07/562688907.db2.gz BLEKHENMFCIHBA-XRKRLSELSA-N 2 2 611.751 2.559 1 0 KFAFLP NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)[NH2+]C[C@H](Cc2c[nH+]c[nH]2)NC(=O)CCCCCCCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000049952367 562695789 /nfs/dbraw/zinc/69/57/89/562695789.db2.gz VFJZBZLGBBBPQI-RONNFESSSA-N 3 2 738.938 2.908 1 0 in-vivo KFAFLP O=C(C[C@H]1C[N@@H+](Cc2ccccc2)CCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000058491936 562698207 /nfs/dbraw/zinc/69/82/07/562698207.db2.gz IQVGYCFOQODFLE-QHCPKHFHSA-N 2 2 511.586 2.788 1 0 KFAFLP O=C(C[C@H]1C[N@H+](Cc2ccccc2)CCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000058491936 562698206 /nfs/dbraw/zinc/69/82/06/562698206.db2.gz IQVGYCFOQODFLE-QHCPKHFHSA-N 2 2 511.586 2.788 1 0 KFAFLP COc1cc2c(cc1OCCOCC[NH+]1CCCC1)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058548759 562699177 /nfs/dbraw/zinc/69/91/77/562699177.db2.gz UAJNLENNIUUUJI-UHFFFAOYSA-N 4 2 541.741 2.778 1 0 KFAFLP COc1cc2c(cc1OCCOCC[NH+]1CCCC1)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058548759 562699176 /nfs/dbraw/zinc/69/91/76/562699176.db2.gz UAJNLENNIUUUJI-UHFFFAOYSA-N 4 2 541.741 2.778 1 0 KFAFLP O=C(C1CC[NH+](Cc2ccncc2)CC1)N1CCC(n2c3ccccc3n(CC[NH+]3CCOCC3)c2=O)CC1 ZINC000058576257 562699708 /nfs/dbraw/zinc/69/97/08/562699708.db2.gz CULSXUUODLMOSV-UHFFFAOYSA-N 2 2 532.689 2.606 1 0 KFAFLP Cc1cc(C(C)(C)c2ccc(OC[C@H](O)C[NH+]3CCOCC3)c(C)c2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000064513305 562706357 /nfs/dbraw/zinc/70/63/57/562706357.db2.gz WKRDRHHPTCROSQ-VSGBNLITSA-N 2 2 542.717 2.773 1 0 KFAFLP Cc1cc(C(C)(C)c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)c(C)c2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000064513307 562706400 /nfs/dbraw/zinc/70/64/00/562706400.db2.gz WKRDRHHPTCROSQ-HNRBIFIRSA-N 2 2 542.717 2.773 1 0 KFAFLP Cc1cc(C(C)(C)c2ccc(OC[C@@H](O)C[NH+]3CCOCC3)c(C)c2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000064513311 562706354 /nfs/dbraw/zinc/70/63/54/562706354.db2.gz WKRDRHHPTCROSQ-NSOVKSMOSA-N 2 2 542.717 2.773 1 0 KFAFLP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)([C@@H]2CCOC2)C1 ZINC000066065982 562709227 /nfs/dbraw/zinc/70/92/27/562709227.db2.gz LGKYDMFQLBZHJX-ILJOYBHNSA-N 2 2 526.600 2.718 1 0 KFAFLP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)([C@H]2CCOC2)C1 ZINC000066065983 562709253 /nfs/dbraw/zinc/70/92/53/562709253.db2.gz LGKYDMFQLBZHJX-FEFHMDPLSA-N 2 2 526.600 2.718 1 0 KFAFLP COCC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)CC[C@@H]([NH2+][C@H]2CCOC[C@H]2OC)C1 ZINC000066078360 562710409 /nfs/dbraw/zinc/71/04/09/562710409.db2.gz GXYWKFBKGZKVJL-OOICKAIWSA-N 2 2 514.589 2.718 1 0 KFAFLP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)([C@H](O)C(F)(F)F)C1 ZINC000066080380 562710735 /nfs/dbraw/zinc/71/07/35/562710735.db2.gz UZRULJNSSUAOBU-NBIWHTTOSA-N 2 2 554.532 2.605 1 0 KFAFLP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)([C@@H](O)C(F)(F)F)C1 ZINC000066080382 562710702 /nfs/dbraw/zinc/71/07/02/562710702.db2.gz UZRULJNSSUAOBU-AKVSHQRBSA-N 2 2 554.532 2.605 1 0 KFAFLP CCOC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)CC[C@@H]([NH2+][C@H]2CCOC[C@H]2OC)C1 ZINC000066097176 562710745 /nfs/dbraw/zinc/71/07/45/562710745.db2.gz FNJQBCZQRYMDNK-WHLIWEHUSA-N 2 2 514.589 2.718 1 0 KFAFLP Nc1c(C(=O)NCCCN2CC[NH+](CCCNC(=O)c3c[nH+]c4ccccc4c3N)CC2)c[nH+]c2ccccc12 ZINC000066252722 562714852 /nfs/dbraw/zinc/71/48/52/562714852.db2.gz GAVHCYBBNHWJGZ-UHFFFAOYSA-N 3 2 540.672 2.505 1 0 KFAFLP CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@]2(CCN(c3[nH+]cnc(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071329542 562718918 /nfs/dbraw/zinc/71/89/18/562718918.db2.gz BDOPKJRMCXOBQZ-QCDSWUKFSA-N 2 2 586.803 2.934 1 0 KFAFLP CCOCCN(C[C@@H](O)C[N@@H+]1CCC[C@]2(CCN(c3[nH+]cnc(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071329542 562718917 /nfs/dbraw/zinc/71/89/17/562718917.db2.gz BDOPKJRMCXOBQZ-QCDSWUKFSA-N 2 2 586.803 2.934 1 0 KFAFLP CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@]2(CCN(c3nc[nH+]c(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071329542 562718916 /nfs/dbraw/zinc/71/89/16/562718916.db2.gz BDOPKJRMCXOBQZ-QCDSWUKFSA-N 2 2 586.803 2.934 1 0 KFAFLP CCOCCN(C[C@@H](O)C[N@@H+]1CCC[C@]2(CCN(c3nc[nH+]c(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071329542 562718915 /nfs/dbraw/zinc/71/89/15/562718915.db2.gz BDOPKJRMCXOBQZ-QCDSWUKFSA-N 2 2 586.803 2.934 1 0 KFAFLP COc1ccc(CN2CC[NH+](CCOc3ccc(C(=O)NC(N)=[NH2+])cc3NC(=O)c3ccsc3)CC2)c(OC)c1OC ZINC000072114723 562722777 /nfs/dbraw/zinc/72/27/77/562722777.db2.gz GDOXGNMBTADPHG-UHFFFAOYSA-N 2 2 596.710 2.846 1 0 KFAFLP COc1ccc(CN2CC[NH+](CCOc3ccc(C(=O)NC(N)=[NH2+])cc3NC(=O)c3cccs3)CC2)c(OC)c1OC ZINC000072115043 562722884 /nfs/dbraw/zinc/72/28/84/562722884.db2.gz DJNNIAKTOAOWIO-UHFFFAOYSA-N 2 2 596.710 2.846 1 0 KFAFLP COc1ccc(C(=O)Nc2cc(C(=O)NC(N)=[NH2+])ccc2OCC[NH+]2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1 ZINC000072116360 562723079 /nfs/dbraw/zinc/72/30/79/562723079.db2.gz VKQUNAQDPJXNJU-UHFFFAOYSA-N 2 2 620.707 2.793 1 0 KFAFLP [NH3+][C@@H](Cc1ccc2ccccc2c1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c[nH+]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072118647 562723565 /nfs/dbraw/zinc/72/35/65/562723565.db2.gz ZKDCRLGGBVAUDA-OCBJUFRSSA-N 2 2 591.716 2.706 1 0 KFAFLP [NH3+][C@@H](Cc1ccc2ccccc2c1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH+]c[nH]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072118647 562723564 /nfs/dbraw/zinc/72/35/64/562723564.db2.gz ZKDCRLGGBVAUDA-OCBJUFRSSA-N 2 2 591.716 2.706 1 0 KFAFLP [NH3+][C@@H](CCc1ccc(Cl)cc1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH+]c[nH]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072142923 562729677 /nfs/dbraw/zinc/72/96/77/562729677.db2.gz VUVNDJGAKQLXFP-PFBJBMPXSA-N 2 2 590.128 2.597 1 0 KFAFLP O=C(CC[NH+]1CCCC1)Nc1cc2cc(NC(=O)CC[NH+]3CCCC3)cc3c2c(c1)C(=O)N(CC[NH+]1CCOCC1)C3=O ZINC000073160268 562734033 /nfs/dbraw/zinc/73/40/33/562734033.db2.gz VQZRDDLVQOBVER-UHFFFAOYSA-N 3 2 590.725 2.617 1 0 KFAFLP CCCCOc1ncc(S(=O)(=O)N2CC[NH+](CC)CC2)cc1-c1nc2c(CC)n(C3CC[NH+](C)CC3)nc2c(=O)[nH]1 ZINC000073198898 562735895 /nfs/dbraw/zinc/73/58/95/562735895.db2.gz PAACLERUPHTROS-UHFFFAOYSA-N 2 2 586.763 2.928 1 0 KFAFLP O=C(CC[NH+]1CCCC1)Nc1cc2cc(NC(=O)CC[NH+]3CCCC3)cc3c2c(c1)C(=O)N(CC[NH+]1CCN(C(=O)CC[NH+]2CCCC2)CC1)C3=O ZINC000082137937 562739043 /nfs/dbraw/zinc/73/90/43/562739043.db2.gz YNKDYCZQEPLUCX-UHFFFAOYSA-N 4 2 714.912 2.915 1 0 KFAFLP CCOC(=O)c1c(O)c(C(c2c(Cl)cccc2Cl)c2c(O)c(C(=O)OCC)c(N3CC[NH+](C)CC3)[nH]c2=O)c(=O)[nH]c1N1CC[NH+](C)CC1 ZINC000082186018 562742360 /nfs/dbraw/zinc/74/23/60/562742360.db2.gz WKIWQXWKYRFBMU-UHFFFAOYSA-N 2 2 719.623 2.818 1 0 KFAFLP [NH3+]CCCC[C@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCCCn2cc[nH+]c2)cc1)C(=O)NCCC1CCCCC1 ZINC000084462629 562743202 /nfs/dbraw/zinc/74/32/02/562743202.db2.gz QSFWBOGPTYXSHE-VMPREFPWSA-N 2 2 582.790 2.626 1 0 KFAFLP CC1(CO/C(C(=O)Nc2cccc(Cl)c2)=C(/C=[NH2+])N2CCN(S(=O)(=O)NCc3cc[nH+]c(N)c3)CC2)CC1 ZINC000084651909 562746371 /nfs/dbraw/zinc/74/63/71/562746371.db2.gz RPGYKKMLMMHOJA-RVUSSSHYSA-N 2 2 562.096 2.586 1 0 KFAFLP C[NH+](C)CC(=O)Nc1ccc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc1F ZINC000084654027 562747085 /nfs/dbraw/zinc/74/70/85/562747085.db2.gz MPFKNFHORVXLRK-PSUQPPDWSA-N 2 2 519.683 2.730 1 0 KFAFLP c1ccc(-c2nnc(Sc3ccnc(N4CCN(c5cc[nH+]cc5)CC4)n3)n2CC[NH+]2CCOCC2)cc1 ZINC000084687306 562748871 /nfs/dbraw/zinc/74/88/71/562748871.db2.gz NNSHLOZZVQXSTE-UHFFFAOYSA-N 2 2 529.674 2.940 1 0 KFAFLP c1ccc(Cc2nnc(Sc3ccnc(N4CCN(c5cc[nH+]cc5)CC4)n3)n2CC[NH+]2CCOCC2)cc1 ZINC000084687976 562749082 /nfs/dbraw/zinc/74/90/82/562749082.db2.gz LLFYWQYFPUKNQG-UHFFFAOYSA-N 2 2 543.701 2.864 1 0 KFAFLP c1coc(-c2nnc(Sc3ccnc(N4CCN(c5cc[nH+]cc5)CC4)n3)n2CC[NH+]2CCOCC2)c1 ZINC000084732874 562751867 /nfs/dbraw/zinc/75/18/67/562751867.db2.gz OPLVHEAIRKOLEA-UHFFFAOYSA-N 2 2 519.635 2.533 1 0 KFAFLP C[C@@H]1[NH2+][C@H](C[C@H](O)[C@@H]2CCCCCC[C@@](O)(CC(=O)[O-])C[NH2+][C@]3(C)C[C@@H](Cc4cccc(c4)C2)N[C@H]([NH3+])C3)CC[C@H]1O ZINC000085487875 560075967 /nfs/dbraw/zinc/07/59/67/560075967.db2.gz BQHCMGWMRJLGIG-QSQNZYKQSA-N 2 2 588.834 2.585 1 0 biogenic,in-vitro KFAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1 ZINC000085562706 562753299 /nfs/dbraw/zinc/75/32/99/562753299.db2.gz LGPMJPUQRGVCNV-XFCANUNOSA-N 2 2 769.954 2.777 1 0 KFAFLP C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2cc(N)[nH+]cc2CC(=O)N2CC(C[NH2+]C)C2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594630 565151804 /nfs/dbraw/zinc/15/18/04/565151804.db2.gz UGWZXNNQIFCUIT-FNTGSPMTSA-N 2 2 604.704 2.557 1 0 biogenic,in-vitro KFAFLP C/C=C(/CO)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(Cc3cc[nH+]c(N)c3)c2O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595224 565152616 /nfs/dbraw/zinc/15/26/16/565152616.db2.gz ZSSAQSQAXCIWGP-ZXJOZYNTSA-N 2 2 602.644 2.713 1 0 biogenic,in-vitro KFAFLP C/C=C(/CO)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(Cc3cc[nH+]c(N)c3)c2O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595224 565152610 /nfs/dbraw/zinc/15/26/10/565152610.db2.gz ZSSAQSQAXCIWGP-ZXJOZYNTSA-N 2 2 602.644 2.713 1 0 biogenic,in-vitro KFAFLP C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595285 560063977 /nfs/dbraw/zinc/06/39/77/560063977.db2.gz CFSIVJZJMGUEQG-AULUXHQESA-N 2 2 523.586 2.762 1 0 biogenic,in-vitro KFAFLP C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(O)c-3c2=O)O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595285 560063975 /nfs/dbraw/zinc/06/39/75/560063975.db2.gz CFSIVJZJMGUEQG-AULUXHQESA-N 2 2 523.586 2.762 1 0 biogenic,in-vitro KFAFLP C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595291 560063958 /nfs/dbraw/zinc/06/39/58/560063958.db2.gz VQOGSVOGZIHHLZ-AULUXHQESA-N 2 2 523.586 2.762 1 0 biogenic,in-vitro KFAFLP C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(O)c-3c2=O)O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595291 560063957 /nfs/dbraw/zinc/06/39/57/560063957.db2.gz VQOGSVOGZIHHLZ-AULUXHQESA-N 2 2 523.586 2.762 1 0 biogenic,in-vitro KFAFLP C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(Cc3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595300 560063852 /nfs/dbraw/zinc/06/38/52/560063852.db2.gz CNPIEABFWWMFEI-QCAOPDAVSA-N 2 2 523.586 2.740 1 0 biogenic,in-vitro KFAFLP C/C=C(/C[NH2+]CC)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(Cc3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595300 560063851 /nfs/dbraw/zinc/06/38/51/560063851.db2.gz CNPIEABFWWMFEI-QCAOPDAVSA-N 2 2 523.586 2.740 1 0 biogenic,in-vitro KFAFLP C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(Cc3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595306 560063871 /nfs/dbraw/zinc/06/38/71/560063871.db2.gz COFRCQCMDYJBLZ-QCAOPDAVSA-N 2 2 523.586 2.740 1 0 biogenic,in-vitro KFAFLP C/C=C(/CC[NH2+]C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(Cc3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595306 560063869 /nfs/dbraw/zinc/06/38/69/560063869.db2.gz COFRCQCMDYJBLZ-QCAOPDAVSA-N 2 2 523.586 2.740 1 0 biogenic,in-vitro KFAFLP C[NH2+]CC(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c3c2CCCO3)CC[NH2+]CC1 ZINC000085596794 560063261 /nfs/dbraw/zinc/06/32/61/560063261.db2.gz CRHRLPLYEWRWEG-UWUFEASWSA-N 2 2 520.667 2.634 1 0 biogenic,in-vitro KFAFLP CNC(=[NH2+])N[C@H](CCCC(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC2CCCC2)c1)CCn1cc[nH+]c1 ZINC000085626983 291761197 /nfs/dbraw/zinc/76/11/97/291761197.db2.gz BFNMIZOHFCOUQJ-ISKFKSNPSA-O 2 2 542.701 2.772 1 0 biogenic,in-vitro KFAFLP CNC(=[NH2+])NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(O[C@@H]3CC[NH2+][C@H](C[NH2+]C)C3)c2)OC(C)=O)CC[C@H]1C ZINC000085628121 291761584 /nfs/dbraw/zinc/76/15/84/291761584.db2.gz HFCNRUAEDLJGIZ-FVAYYFBDSA-N 3 2 561.768 2.522 1 0 biogenic,in-vitro KFAFLP Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCC[NH+]5CCN(C)CC5)n(C)c4)cc3)cc2)cc1C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000095543848 562757478 /nfs/dbraw/zinc/75/74/78/562757478.db2.gz RUQFWSQWNSZFDS-UHFFFAOYSA-N 2 2 792.986 2.834 1 0 KFAFLP Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCC[NH+]5CCN(C)CC5)n(C)c4)cc3)cc2)cc1C(=O)NCCCN1CC[NH+](C)CC1 ZINC000095543848 562757477 /nfs/dbraw/zinc/75/74/77/562757477.db2.gz RUQFWSQWNSZFDS-UHFFFAOYSA-N 2 2 792.986 2.834 1 0 KFAFLP Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCCN5CC[NH+](C)CC5)n(C)c4)cc3)cc2)cc1C(=O)NCCCN1CC[NH+](C)CC1 ZINC000095543848 562757476 /nfs/dbraw/zinc/75/74/76/562757476.db2.gz RUQFWSQWNSZFDS-UHFFFAOYSA-N 2 2 792.986 2.834 1 0 KFAFLP CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)C[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548252 562759182 /nfs/dbraw/zinc/75/91/82/562759182.db2.gz AYXFOEUUYPIYEV-GCVCKQQLSA-N 2 2 773.013 2.892 1 0 KFAFLP CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)C[N@@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548252 562759181 /nfs/dbraw/zinc/75/91/81/562759181.db2.gz AYXFOEUUYPIYEV-GCVCKQQLSA-N 2 2 773.013 2.892 1 0 KFAFLP CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)C[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548253 562759206 /nfs/dbraw/zinc/75/92/06/562759206.db2.gz AYXFOEUUYPIYEV-DMAMRVJRSA-N 2 2 773.013 2.892 1 0 KFAFLP CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)C[N@@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548253 562759205 /nfs/dbraw/zinc/75/92/05/562759205.db2.gz AYXFOEUUYPIYEV-DMAMRVJRSA-N 2 2 773.013 2.892 1 0 KFAFLP CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)C[N@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548254 562759191 /nfs/dbraw/zinc/75/91/91/562759191.db2.gz AYXFOEUUYPIYEV-SYHTYIPGSA-N 2 2 773.013 2.892 1 0 KFAFLP CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)C[N@@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548254 562759190 /nfs/dbraw/zinc/75/91/90/562759190.db2.gz AYXFOEUUYPIYEV-SYHTYIPGSA-N 2 2 773.013 2.892 1 0 KFAFLP CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)C[N@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548255 562759196 /nfs/dbraw/zinc/75/91/96/562759196.db2.gz AYXFOEUUYPIYEV-KJTKZBPOSA-N 2 2 773.013 2.892 1 0 KFAFLP CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)C[N@@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000095548255 562759195 /nfs/dbraw/zinc/75/91/95/562759195.db2.gz AYXFOEUUYPIYEV-KJTKZBPOSA-N 2 2 773.013 2.892 1 0 KFAFLP Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@@H+]4CC[C@@H](OCCN5CC[NH+](C)CC5)C4)cc3)nn3cccc23)n[nH]1 ZINC000095553184 562760882 /nfs/dbraw/zinc/76/08/82/562760882.db2.gz UMXZZNNMKDFYAG-HSZRJFAPSA-N 2 2 590.758 2.932 1 0 KFAFLP Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@H+]4CC[C@@H](OCCN5CC[NH+](C)CC5)C4)cc3)nn3cccc23)n[nH]1 ZINC000095553184 562760881 /nfs/dbraw/zinc/76/08/81/562760881.db2.gz UMXZZNNMKDFYAG-HSZRJFAPSA-N 2 2 590.758 2.932 1 0 KFAFLP CC[C@H](C)[C@@H]1NC(=O)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc2ccc(O)cc2)[NH2+]C[C@H](C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O ZINC000095559480 562762764 /nfs/dbraw/zinc/76/27/64/562762764.db2.gz QLPFLAINYVXMOS-PCRIPJHCSA-N 2 2 665.876 2.531 1 0 KFAFLP [NH3+][C@@H](CC(=O)NC1(c2cccc(-n3cc[nH+]c3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F ZINC000095559566 562762791 /nfs/dbraw/zinc/76/27/91/562762791.db2.gz RHBXPICEDSBUNF-GOSISDBHSA-N 2 2 506.550 2.770 1 0 KFAFLP [NH3+]C1(C(=O)N[C@H](CCC[NH+]2CCOCC2)c2ccc(Cl)cc2)CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000095585889 562773770 /nfs/dbraw/zinc/77/37/70/562773770.db2.gz BAVQTLJQZAGNJY-JOCHJYFZSA-N 3 2 512.058 2.879 1 0 KFAFLP [NH3+]C1(C(=O)N[C@@H](CCC[NH+]2CCOCC2)c2ccc(Cl)cc2)CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000095585890 562773747 /nfs/dbraw/zinc/77/37/47/562773747.db2.gz BAVQTLJQZAGNJY-QFIPXVFZSA-N 3 2 512.058 2.879 1 0 KFAFLP CCCC[C@H]([NH2+]CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCCCNC(N)=[NH2+] ZINC000095588197 562774546 /nfs/dbraw/zinc/77/45/46/562774546.db2.gz IQQGMTSHHHLGKA-SVBPBHIXSA-N 3 2 565.763 2.678 1 0 KFAFLP CC(C)C[C@H]([NH2+]CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCCCNC(N)=[NH2+] ZINC000095588366 562774647 /nfs/dbraw/zinc/77/46/47/562774647.db2.gz PNEYHPSLBDGYKQ-SVBPBHIXSA-N 3 2 565.763 2.534 1 0 KFAFLP C[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccccc1 ZINC000095590109 562775189 /nfs/dbraw/zinc/77/51/89/562775189.db2.gz YNIXHDNHDNHWDP-LDVROUIZSA-N 2 2 550.725 2.676 1 0 KFAFLP NC(=[NH2+])NCCCCNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccccc1)[NH2+]CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000095591295 562775558 /nfs/dbraw/zinc/77/55/58/562775558.db2.gz AHLWJMOCQKPSES-KYJUHHDHSA-N 3 2 599.780 2.730 1 0 KFAFLP CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2cccc(-c3ccc(N)[nH+]c3)c2)CC1 ZINC000096175801 562792035 /nfs/dbraw/zinc/79/20/35/562792035.db2.gz CTACEOWUUWZAJV-MHZLTWQESA-N 2 2 605.765 2.659 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccc(F)c(F)c3)[C@@H](Cc3ccccc3)C2)c1 ZINC000096901970 562797206 /nfs/dbraw/zinc/79/72/06/562797206.db2.gz PUKARVRQDSPFPB-BVAGGSTKSA-N 2 2 599.704 2.990 1 0 KFAFLP CS(=O)(=O)Nc1cccc(NC(=O)C[N@@H+]2CCN(C(=O)C[C@H]([NH3+])Cc3ccc(F)c(F)c3)[C@@H](Cc3ccccc3)C2)c1 ZINC000096901970 562797205 /nfs/dbraw/zinc/79/72/05/562797205.db2.gz PUKARVRQDSPFPB-BVAGGSTKSA-N 2 2 599.704 2.990 1 0 KFAFLP CNc1[nH+]c2ccccc2n1-c1nc2c(nc(C[NH+]3CCC(C(C)(C)O)CC3)n2C)c(N2CCOCC2)n1 ZINC000096915717 562801095 /nfs/dbraw/zinc/80/10/95/562801095.db2.gz KWGVPWHASHLSHP-UHFFFAOYSA-N 2 2 519.654 2.563 1 0 KFAFLP COc1ccc2cc3[n+](cc2c1OCCOCCOCC[NH+]1CCOCC1)CCc1cc2c(cc1-3)OCO2 ZINC000096934148 562803777 /nfs/dbraw/zinc/80/37/77/562803777.db2.gz JZOVSDZJALNSFH-UHFFFAOYSA-N 2 2 523.606 2.832 1 0 KFAFLP C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(=O)c(=O)c1NCC[NH+](C)C ZINC000101127230 562809377 /nfs/dbraw/zinc/80/93/77/562809377.db2.gz RGLLJHCUQKTKGW-GOSISDBHSA-N 2 2 558.054 2.904 1 0 KFAFLP C[C@@H]1C[N@H+](Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(=O)c(=O)c1NCC[NH+](C)C ZINC000101127230 562809376 /nfs/dbraw/zinc/80/93/76/562809376.db2.gz RGLLJHCUQKTKGW-GOSISDBHSA-N 2 2 558.054 2.904 1 0 KFAFLP O=C1NC(=O)C(c2nn(CCC[NH+]3CCOCC3)c3ncccc23)=C1c1cn(CCCn2cc[nH+]c2)c2ccccc12 ZINC000103233907 562818520 /nfs/dbraw/zinc/81/85/20/562818520.db2.gz BOPFKGWHXAFXQK-UHFFFAOYSA-N 2 2 564.650 2.962 1 0 KFAFLP Cc1ccc(-c2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)[nH+]2)cc1 ZINC000103297383 562824608 /nfs/dbraw/zinc/82/46/08/562824608.db2.gz JDYRZNQYSSNNMJ-DQEYMECFSA-N 2 2 590.729 2.885 1 0 KFAFLP Cc1ccc(-c2[nH]c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)c[nH+]2)cc1 ZINC000103297383 562824607 /nfs/dbraw/zinc/82/46/07/562824607.db2.gz JDYRZNQYSSNNMJ-DQEYMECFSA-N 2 2 590.729 2.885 1 0 KFAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c(-c2ccc(C(C)(C)C)cc2)[nH+]1)NC(=O)OC(C)(C)C ZINC000103297987 562824690 /nfs/dbraw/zinc/82/46/90/562824690.db2.gz HMPSDOQOQUDRNT-SFTDATJTSA-N 2 2 557.696 2.731 1 0 KFAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH+]c(-c2ccc(C(C)(C)C)cc2)[nH]1)NC(=O)OC(C)(C)C ZINC000103297987 562824689 /nfs/dbraw/zinc/82/46/89/562824689.db2.gz HMPSDOQOQUDRNT-SFTDATJTSA-N 2 2 557.696 2.731 1 0 KFAFLP COc1ccc(-c2[nH]c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)c[nH+]2)cc1 ZINC000103298075 562824722 /nfs/dbraw/zinc/82/47/22/562824722.db2.gz FTXFFEUOKRAMLC-DQEYMECFSA-N 2 2 606.728 2.586 1 0 KFAFLP COc1ccc(-c2[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)[nH+]2)cc1 ZINC000103298075 562824721 /nfs/dbraw/zinc/82/47/21/562824721.db2.gz FTXFFEUOKRAMLC-DQEYMECFSA-N 2 2 606.728 2.586 1 0 KFAFLP C[C@@H]1[NH2+][C@H](CC[C@@H]2CCC[C@H](CO)CC[C@@](O)(CC(=O)[O-])C[NH2+][C@@]3(C)C[C@H]([NH3+])N[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000103572534 565197020 /nfs/dbraw/zinc/19/70/20/565197020.db2.gz PQGJCJKVQTZUEW-PBERFPMLSA-N 2 2 602.861 2.833 1 0 biogenic,in-vitro KFAFLP CCc1nc(C(N)=O)c(Nc2ccc(N3CC[NH+](C4CC[NH+](C)CC4)CC3)c(C)c2)nc1NC1CCOCC1 ZINC000113476533 562826449 /nfs/dbraw/zinc/82/64/49/562826449.db2.gz MAIDOSCAFTWGAL-UHFFFAOYSA-N 2 2 536.725 2.997 1 0 KFAFLP CS(=O)(=O)N1CC[NH+](CCOc2ccc(Nc3ccc(CC[NH2+]C[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1 ZINC000114570150 562828312 /nfs/dbraw/zinc/82/83/12/562828312.db2.gz RIXSFNWLADAXSB-PMERELPUSA-N 2 2 621.760 2.799 1 0 KFAFLP Cc1cc(NC(=O)c2n[nH]cc2C[N@H+]2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)n(CC[NH+](C)C)n1 ZINC000115174078 562828785 /nfs/dbraw/zinc/82/87/85/562828785.db2.gz OUVHVYXSNDBYAJ-QGZVFWFLSA-N 2 2 519.576 2.853 1 0 KFAFLP Cc1cc(NC(=O)c2n[nH]cc2C[N@@H+]2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)n(CC[NH+](C)C)n1 ZINC000115174078 562828784 /nfs/dbraw/zinc/82/87/84/562828784.db2.gz OUVHVYXSNDBYAJ-QGZVFWFLSA-N 2 2 519.576 2.853 1 0 KFAFLP CCN(C)C(=O)c1ccc(CNc2nc(NCCN3CC[NH+](C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)[nH+]2)cc1 ZINC000140413642 562833078 /nfs/dbraw/zinc/83/30/78/562833078.db2.gz QRTSVJFTKXAQHR-UHFFFAOYSA-N 2 2 603.772 2.815 1 0 KFAFLP CCN(C)C(=O)c1ccc(CNc2nc(N3CC[NH+](C)CC3)nc(N3CCc4ccccc4C3)[nH+]2)cc1 ZINC000140872800 562833324 /nfs/dbraw/zinc/83/33/24/562833324.db2.gz VFSVPMSJAJZZHP-UHFFFAOYSA-N 2 2 500.651 2.890 1 0 KFAFLP CCN(C)C(=O)c1ccc(CNc2nc(N3CC[NH+](C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)[nH+]2)cc1 ZINC000140895597 562833321 /nfs/dbraw/zinc/83/33/21/562833321.db2.gz TWBAAPGODFMHCM-UHFFFAOYSA-N 2 2 560.703 2.907 1 0 KFAFLP COc1cc2c(cc1OC)CN(c1nc(NCCN3CC[NH+](C)CC3)nc(NCc3ccccc3)[nH+]1)CC2 ZINC000141098775 562833477 /nfs/dbraw/zinc/83/34/77/562833477.db2.gz YWYWVKRYAFRKOY-UHFFFAOYSA-N 2 2 518.666 2.723 1 0 KFAFLP C[NH+]1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC[NH+]6CCOCC6)ccn5)n4)ccc3[nH]2)CC1 ZINC000144203635 562835886 /nfs/dbraw/zinc/83/58/86/562835886.db2.gz XRVVQEFQKPVPNM-UHFFFAOYSA-N 2 2 542.644 2.862 1 0 KFAFLP C[NH+]1CCN(CC[NH+]2CCN(C(=O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 ZINC000144206860 562835930 /nfs/dbraw/zinc/83/59/30/562835930.db2.gz HKDWMAXYVMIUTE-UHFFFAOYSA-N 2 2 525.661 2.769 1 0 KFAFLP CSc1ccc(C[NH2+][C@@H]2CC[N@@H+](C)C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000147906459 562839785 /nfs/dbraw/zinc/83/97/85/562839785.db2.gz HNYWXTUFPHFELD-RTWAWAEBSA-N 2 2 509.598 2.718 1 0 KFAFLP CSc1ccc(C[NH2+][C@@H]2CC[N@H+](C)C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000147906459 562839784 /nfs/dbraw/zinc/83/97/84/562839784.db2.gz HNYWXTUFPHFELD-RTWAWAEBSA-N 2 2 509.598 2.718 1 0 KFAFLP CSc1ccc(C[NH2+][C@H]2CC[N@@H+](C)C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000147907545 562839811 /nfs/dbraw/zinc/83/98/11/562839811.db2.gz HNYWXTUFPHFELD-SFTDATJTSA-N 2 2 509.598 2.718 1 0 KFAFLP CSc1ccc(C[NH2+][C@H]2CC[N@H+](C)C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000147907545 562839810 /nfs/dbraw/zinc/83/98/10/562839810.db2.gz HNYWXTUFPHFELD-SFTDATJTSA-N 2 2 509.598 2.718 1 0 KFAFLP COc1ccc(-n2cc(C[NH+](C)C)nn2)cc1C(=O)NCCCC[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000169344544 562861400 /nfs/dbraw/zinc/86/14/00/562861400.db2.gz BOQDDCJRPWRTEM-UHFFFAOYSA-N 2 2 522.650 2.923 1 0 KFAFLP COc1c(Br)cc(/C=C/C(=O)NCCC[NH+](CCC[NH3+])CCC[NH3+])cc1Br ZINC000169346616 562861824 /nfs/dbraw/zinc/86/18/24/562861824.db2.gz XVQKYAKJXWIWOR-AATRIKPKSA-N 3 2 506.283 2.739 1 0 KFAFLP CCOCCN(C[C@@H](O)C[N@@H+]1CCC[C@@]2(CCN(c3[nH+]cnc(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169348053 562862111 /nfs/dbraw/zinc/86/21/11/562862111.db2.gz BDOPKJRMCXOBQZ-SETSBSEESA-N 2 2 586.803 2.934 1 0 KFAFLP CCOCCN(C[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3nc[nH+]c(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169348053 562862110 /nfs/dbraw/zinc/86/21/10/562862110.db2.gz BDOPKJRMCXOBQZ-SETSBSEESA-N 2 2 586.803 2.934 1 0 KFAFLP CCOCCN(C[C@@H](O)C[N@@H+]1CCC[C@@]2(CCN(c3nc[nH+]c(N)c3C3CC3)C2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000169348053 562862109 /nfs/dbraw/zinc/86/21/09/562862109.db2.gz BDOPKJRMCXOBQZ-SETSBSEESA-N 2 2 586.803 2.934 1 0 KFAFLP CC(C)[N@@H+](CCCNC(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000169702057 562868130 /nfs/dbraw/zinc/86/81/30/562868130.db2.gz JHPZZWSSEJCBRJ-NZCWTCFWSA-N 2 2 579.706 2.729 1 0 KFAFLP CC(C)[N@H+](CCCNC(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000169702057 562868129 /nfs/dbraw/zinc/86/81/29/562868129.db2.gz JHPZZWSSEJCBRJ-NZCWTCFWSA-N 2 2 579.706 2.729 1 0 KFAFLP CC(C)[N@@H+](CCCNC(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000169702058 562868152 /nfs/dbraw/zinc/86/81/52/562868152.db2.gz JHPZZWSSEJCBRJ-ICLZECGLSA-N 2 2 579.706 2.729 1 0 KFAFLP CC(C)[N@H+](CCCNC(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000169702058 562868151 /nfs/dbraw/zinc/86/81/51/562868151.db2.gz JHPZZWSSEJCBRJ-ICLZECGLSA-N 2 2 579.706 2.729 1 0 KFAFLP CN(CCNc1cc[nH+]c2cc(Cl)ccc12)CC[NH2+]Cc1cn(CCn2c(=O)[nH]c3ccccc3c2=O)nn1 ZINC000299860988 562893100 /nfs/dbraw/zinc/89/31/00/562893100.db2.gz KGYSFWBYBOYESH-UHFFFAOYSA-N 2 2 548.051 2.729 1 0 KFAFLP C[N@@H+](CCNCc1cn(CCn2c(=O)[nH]c3ccccc3c2=O)nn1)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000299860988 562893099 /nfs/dbraw/zinc/89/30/99/562893099.db2.gz KGYSFWBYBOYESH-UHFFFAOYSA-N 2 2 548.051 2.729 1 0 KFAFLP C[N@H+](CCNCc1cn(CCn2c(=O)[nH]c3ccccc3c2=O)nn1)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000299860988 562893098 /nfs/dbraw/zinc/89/30/98/562893098.db2.gz KGYSFWBYBOYESH-UHFFFAOYSA-N 2 2 548.051 2.729 1 0 KFAFLP CN(C)c1ccc2c(c1)C[NH+](C)[C@@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]1O6)C2 ZINC000299872031 562895815 /nfs/dbraw/zinc/89/58/15/562895815.db2.gz ZTDNIZYKQQFUSZ-HKMPHQCPSA-N 2 2 558.723 2.564 1 0 KFAFLP CN(C)c1ccc2c(c1)C[NH+](C)[C@@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]1O6)C2 ZINC000299872031 562895814 /nfs/dbraw/zinc/89/58/14/562895814.db2.gz ZTDNIZYKQQFUSZ-HKMPHQCPSA-N 2 2 558.723 2.564 1 0 KFAFLP CN(C)c1ccc2c(c1)C[N@H+](C)[C@@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[NH+]4CC3CC3)[C@H]1O6)C2 ZINC000299872031 562895813 /nfs/dbraw/zinc/89/58/13/562895813.db2.gz ZTDNIZYKQQFUSZ-HKMPHQCPSA-N 2 2 558.723 2.564 1 0 KFAFLP CN(C)c1ccc2c(c1)C[N@@H+](C)[C@@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[NH+]4CC3CC3)[C@H]1O6)C2 ZINC000299872031 562895812 /nfs/dbraw/zinc/89/58/12/562895812.db2.gz ZTDNIZYKQQFUSZ-HKMPHQCPSA-N 2 2 558.723 2.564 1 0 KFAFLP CN(C)c1ccc2c(c1)C[NH+](C)[C@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]1O6)C2 ZINC000299872032 562895830 /nfs/dbraw/zinc/89/58/30/562895830.db2.gz ZTDNIZYKQQFUSZ-ZYGGORIISA-N 2 2 558.723 2.564 1 0 KFAFLP CN(C)c1ccc2c(c1)C[NH+](C)[C@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]1O6)C2 ZINC000299872032 562895829 /nfs/dbraw/zinc/89/58/29/562895829.db2.gz ZTDNIZYKQQFUSZ-ZYGGORIISA-N 2 2 558.723 2.564 1 0 KFAFLP CN(C)c1ccc2c(c1)C[N@H+](C)[C@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[NH+]4CC3CC3)[C@H]1O6)C2 ZINC000299872032 562895828 /nfs/dbraw/zinc/89/58/28/562895828.db2.gz ZTDNIZYKQQFUSZ-ZYGGORIISA-N 2 2 558.723 2.564 1 0 KFAFLP CN(C)c1ccc2c(c1)C[N@@H+](C)[C@H](C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[NH+]4CC3CC3)[C@H]1O6)C2 ZINC000299872032 562895827 /nfs/dbraw/zinc/89/58/27/562895827.db2.gz ZTDNIZYKQQFUSZ-ZYGGORIISA-N 2 2 558.723 2.564 1 0 KFAFLP COc1ccc(COc2ccc(Cn3c(N)[nH+]c4cc(N5CC[N@@H+](C)CC5=O)ccc43)cc2OC)cn1 ZINC000473215531 562904112 /nfs/dbraw/zinc/90/41/12/562904112.db2.gz ZBLNHHKDOCIERP-UHFFFAOYSA-N 2 2 502.575 2.767 1 0 KFAFLP COc1ccc(COc2ccc(Cn3c(N)[nH+]c4cc(N5CC[N@H+](C)CC5=O)ccc43)cc2OC)cn1 ZINC000473215531 562904111 /nfs/dbraw/zinc/90/41/11/562904111.db2.gz ZBLNHHKDOCIERP-UHFFFAOYSA-N 2 2 502.575 2.767 1 0 KFAFLP Nc1ncc(-c2cc(N3CC[C@H]([N@H+]4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)[nH+]2)cc1OC(F)F ZINC000653684756 562906454 /nfs/dbraw/zinc/90/64/54/562906454.db2.gz HDOALZLERNSOGD-JYJNAYRXSA-N 2 2 509.508 2.619 1 0 KFAFLP Nc1ncc(-c2cc(N3CC[C@H]([N@@H+]4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)[nH+]2)cc1OC(F)F ZINC000653684756 562906453 /nfs/dbraw/zinc/90/64/53/562906453.db2.gz HDOALZLERNSOGD-JYJNAYRXSA-N 2 2 509.508 2.619 1 0 KFAFLP Nc1ncc(-c2cc(N3CC[C@@H]([N@H+]4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)[nH+]2)cc1OC(F)F ZINC000653684757 562906446 /nfs/dbraw/zinc/90/64/46/562906446.db2.gz HDOALZLERNSOGD-PMPSAXMXSA-N 2 2 509.508 2.619 1 0 KFAFLP Nc1ncc(-c2cc(N3CC[C@@H]([N@@H+]4C[C@@H]5C[C@H]4CO5)C3)nc(N3CCC(F)(F)C3)[nH+]2)cc1OC(F)F ZINC000653684757 562906445 /nfs/dbraw/zinc/90/64/45/562906445.db2.gz HDOALZLERNSOGD-PMPSAXMXSA-N 2 2 509.508 2.619 1 0 KFAFLP C[NH+]1CCN(C(=O)C[NH2+][C@H]2C[C@@H]2c2cccc(OCC[C@H](NC(=O)c3ccccc3)C(=O)NCc3ccccc3)c2)CC1 ZINC000653757415 562911038 /nfs/dbraw/zinc/91/10/38/562911038.db2.gz UYZLAIWZJQKILP-AYQJTBPPSA-N 2 2 583.733 2.790 1 0 KFAFLP C[NH+]1CCN(C(=O)C[NH2+][C@H]2C[C@H]2c2cccc(OCC[C@H](NC(=O)c3ccccc3)C(=O)NCc3ccccc3)c2)CC1 ZINC000653757416 562911025 /nfs/dbraw/zinc/91/10/25/562911025.db2.gz UYZLAIWZJQKILP-CHQNGUEUSA-N 2 2 583.733 2.790 1 0 KFAFLP C[NH+]1CCN(C(=O)C[NH2+][C@@H]2C[C@@H]2c2cccc(OCC[C@H](NC(=O)c3ccccc3)C(=O)NCc3ccccc3)c2)CC1 ZINC000653757417 562911072 /nfs/dbraw/zinc/91/10/72/562911072.db2.gz UYZLAIWZJQKILP-MJSOWUPRSA-N 2 2 583.733 2.790 1 0 KFAFLP C[NH+]1CCN(C(=O)C[NH2+][C@@H]2C[C@H]2c2cccc(OCC[C@H](NC(=O)c3ccccc3)C(=O)NCc3ccccc3)c2)CC1 ZINC000653757418 562911114 /nfs/dbraw/zinc/91/11/14/562911114.db2.gz UYZLAIWZJQKILP-RWSKJCERSA-N 2 2 583.733 2.790 1 0 KFAFLP C[NH+](C)C1(C(=O)Nc2cccc(NS(C)(=O)=O)c2)CCN(c2[nH+]cnc3[nH]c4c(c32)CCCC4)CC1 ZINC000653853293 562915646 /nfs/dbraw/zinc/91/56/46/562915646.db2.gz LPHIVAHXWKFNCZ-UHFFFAOYSA-N 2 2 511.652 2.748 1 0 KFAFLP COc1cc(-c2nn(CC[NH+]3CCC([NH+](C)C)CC3)c3nc[nH+]c(N)c23)ccc1CC(=O)OC(C)(C)C ZINC000653871491 562916408 /nfs/dbraw/zinc/91/64/08/562916408.db2.gz BAIXSQGNLALLTR-UHFFFAOYSA-N 3 2 509.655 2.994 1 0 KFAFLP COc1cc(-c2nn(CC[NH+]3CCC([NH+](C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)OC(C)(C)C ZINC000653871491 562916407 /nfs/dbraw/zinc/91/64/07/562916407.db2.gz BAIXSQGNLALLTR-UHFFFAOYSA-N 2 2 509.655 2.994 1 0 KFAFLP