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+])NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000003831642 561683385 /nfs/dbraw/zinc/68/33/85/561683385.db2.gz NTVCMEJZWNSEFW-ICSRJNTNSA-N 1 0 504.613 -0.151 1 0 in-vitro KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)[C@H]1O ZINC000003831747 561683546 /nfs/dbraw/zinc/68/35/46/561683546.db2.gz XYHQRSYCQQCWPT-BRFLTPSNSA-N 1 0 510.642 -0.669 1 0 KBAFRO NC(=[NH2+])c1ccc(C(=O)NCCC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000003928997 561687040 /nfs/dbraw/zinc/68/70/40/561687040.db2.gz LPSZHFPBWDHEJS-FQEVSTJZSA-N 1 0 564.603 -0.681 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)[C@@H]1O ZINC000003929024 561687018 /nfs/dbraw/zinc/68/70/18/561687018.db2.gz XYHQRSYCQQCWPT-WSRJKRBPSA-N 1 0 510.642 -0.669 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000003931576 561687606 /nfs/dbraw/zinc/68/76/06/561687606.db2.gz GHFQOKIBYCHIHD-UFYCRDLUSA-N 1 0 583.698 -0.583 1 0 KBAFRO CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CC[NH2+]CC2)cc1 ZINC000003939543 561689055 /nfs/dbraw/zinc/68/90/55/561689055.db2.gz XLGGPHXVLBTVEQ-HUSNPGIHSA-N 1 0 617.744 -0.048 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O)C(=O)c1nccs1 ZINC000004423866 561694885 /nfs/dbraw/zinc/69/48/85/561694885.db2.gz FPCUFEVBLCPBFN-KRWDZBQOSA-N 1 0 535.652 -0.252 1 0 KBAFRO NC(=[NH2+])NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000013436161 561711837 /nfs/dbraw/zinc/71/18/37/561711837.db2.gz MHSALEQAXYJWDB-PMACEKPBSA-N 1 0 504.613 -0.151 1 0 KBAFRO COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013438841 561712251 /nfs/dbraw/zinc/71/22/51/561712251.db2.gz FHSUBJCOLTZQHR-GOSISDBHSA-N 1 0 505.553 -0.026 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1=O)C(=O)c1nccs1 ZINC000013487889 561715359 /nfs/dbraw/zinc/71/53/59/561715359.db2.gz GSRWMFGBDLHGBU-INIZCTEOSA-N 1 0 521.625 -0.393 1 0 KBAFRO CC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N2 ZINC000013779739 561728931 /nfs/dbraw/zinc/72/89/31/561728931.db2.gz KBOUBUUAJBEAQB-PMACEKPBSA-N 1 0 530.582 -0.847 1 0 KBAFRO NC(=[NH2+])c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)[O-])C(=O)[C@@H]2CCCNC(=O)CCCCC[NH3+])cc1 ZINC000013863396 561735001 /nfs/dbraw/zinc/73/50/01/561735001.db2.gz HEXCCYKMNAWVOC-IBGZPJMESA-N 1 0 531.614 -0.760 1 0 KBAFRO CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000014946692 561744098 /nfs/dbraw/zinc/74/40/98/561744098.db2.gz CQDJIIXNDSGOQR-FBPBVXOASA-N 1 0 625.768 -0.547 1 0 KBAFRO CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000014946693 561744091 /nfs/dbraw/zinc/74/40/91/561744091.db2.gz CQDJIIXNDSGOQR-FKEBYFGASA-N 1 0 625.768 -0.547 1 0 KBAFRO C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO ZINC000014951934 553522440 /nfs/dbraw/zinc/52/24/40/553522440.db2.gz HPZJMUBDEAMBFI-WTOYTKOKSA-N 1 0 513.595 -0.939 1 0 KBAFRO C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CC[S@@](C)=O ZINC000017654525 561757613 /nfs/dbraw/zinc/75/76/13/561757613.db2.gz HYZHONGSQNXMPH-UNDJJGEDSA-N 1 0 603.742 -0.802 1 0 KBAFRO C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CC[S@](C)=O ZINC000017654528 561757617 /nfs/dbraw/zinc/75/76/17/561757617.db2.gz HYZHONGSQNXMPH-YJRDZJJMSA-N 1 0 603.742 -0.802 1 0 KBAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C ZINC000017655295 561757973 /nfs/dbraw/zinc/75/79/73/561757973.db2.gz XQQUSYWGKLRJRA-RABCQHRBSA-N 1 0 528.695 -0.156 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026013187 561766038 /nfs/dbraw/zinc/76/60/38/561766038.db2.gz CTXGNVJCRWBEHO-HUVRVWIJSA-N 1 0 655.838 -0.802 1 0 KBAFRO CN1C(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]1Cc1ccccc1 ZINC000026181454 561771825 /nfs/dbraw/zinc/77/18/25/561771825.db2.gz VOICTBLLXAGMMO-BJESRGMDSA-N 1 0 552.632 -0.913 1 0 KBAFRO NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](C2CCCCC2)C(=O)N1 ZINC000026183353 561772153 /nfs/dbraw/zinc/77/21/53/561772153.db2.gz NWGQJLUMVGAMDN-IIZPIQPGSA-N 1 0 530.626 -0.918 1 0 KBAFRO NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1 ZINC000026183945 561772250 /nfs/dbraw/zinc/77/22/50/561772250.db2.gz UCNKQZQIXSIGBL-BJESRGMDSA-N 1 0 552.632 -0.865 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N32)[C@@H]1O ZINC000026287030 561779953 /nfs/dbraw/zinc/77/99/53/561779953.db2.gz LXEWVHHMNPEWLX-JLCRNFDHSA-N 1 0 506.629 -0.189 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@@H]2CC[C@@H]3CCC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N32)[C@H]1O ZINC000026287037 561779917 /nfs/dbraw/zinc/77/99/17/561779917.db2.gz LXEWVHHMNPEWLX-MFPFFRNPSA-N 1 0 506.629 -0.189 1 0 KBAFRO CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)NC(C)(C)C(N)=O ZINC000026474489 561790757 /nfs/dbraw/zinc/79/07/57/561790757.db2.gz KJFBXOHWDAFQAP-WDSOQIARSA-N 1 0 520.631 -0.158 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026477348 561791340 /nfs/dbraw/zinc/79/13/40/561791340.db2.gz BIXAXSICRKZREV-PMVMPFDFSA-N 1 0 558.705 -0.582 1 0 KBAFRO NC(=[NH2+])c1ccc(C(=O)NCCCC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026490517 561793317 /nfs/dbraw/zinc/79/33/17/561793317.db2.gz AXOYCPJVYBANCB-NRFANRHFSA-N 1 0 578.630 -0.291 1 0 KBAFRO NC(=[NH2+])Cc1ccc(C(=O)NCCC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026494793 561794138 /nfs/dbraw/zinc/79/41/38/561794138.db2.gz SPMRMQJRTQZMCZ-NRFANRHFSA-N 1 0 578.630 -0.487 1 0 KBAFRO CC(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O ZINC000026495836 561794324 /nfs/dbraw/zinc/79/43/24/561794324.db2.gz GZJOXRLEIDCONE-MMDZAOKXSA-N 1 0 621.739 -0.093 1 0 KBAFRO NC(=[NH2+])c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)[O-])C(=O)[C@@H]2CCCNC(=O)c2ccc(CC[NH3+])cc2)cc1 ZINC000026498940 561794899 /nfs/dbraw/zinc/79/48/99/561794899.db2.gz BHZIQZMBWNBMHP-QFIPXVFZSA-N 1 0 565.631 -0.464 1 0 KBAFRO NC(=[NH2+])Nc1ccc(C(=O)NCCC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(C(N)=[NH2+])cc2)cc1 ZINC000026499328 561795012 /nfs/dbraw/zinc/79/50/12/561795012.db2.gz UEVHHDSUCFIQCL-FQEVSTJZSA-N 1 0 579.618 -0.660 1 0 KBAFRO CC(C)(C)NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026505449 561796414 /nfs/dbraw/zinc/79/64/14/561796414.db2.gz NPWQUBQFCLYMIT-MLNNCEHLSA-N 1 0 531.654 -0.013 1 0 KBAFRO CC(C)(C)NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026505454 561796424 /nfs/dbraw/zinc/79/64/24/561796424.db2.gz NPWQUBQFCLYMIT-CZYKHXBRSA-N 1 0 531.654 -0.013 1 0 KBAFRO CC(C)(C)NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026509314 561796913 /nfs/dbraw/zinc/79/69/13/561796913.db2.gz NPWQUBQFCLYMIT-CLAROIROSA-N 1 0 531.654 -0.013 1 0 KBAFRO CC(C)(C)NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026509317 561797080 /nfs/dbraw/zinc/79/70/80/561797080.db2.gz NPWQUBQFCLYMIT-YUMYIRISSA-N 1 0 531.654 -0.013 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3C[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@@H]1O ZINC000026575103 561799004 /nfs/dbraw/zinc/79/90/04/561799004.db2.gz GYZAJGLGNWNLGL-IPJJNNNSSA-N 1 0 514.608 -0.144 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3C[C@@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@@H]1O ZINC000026575105 561799056 /nfs/dbraw/zinc/79/90/56/561799056.db2.gz GYZAJGLGNWNLGL-JQVVWYNYSA-N 1 0 514.608 -0.144 1 0 KBAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000026575580 561799318 /nfs/dbraw/zinc/79/93/18/561799318.db2.gz HNNLSZAQRSQVDA-OBWLXNIXSA-N 1 0 738.887 -0.728 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026576526 561800346 /nfs/dbraw/zinc/80/03/46/561800346.db2.gz QCCTZRNPYVEBMS-QKUYTOGTSA-N 1 0 734.899 -0.144 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CC[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026576527 561800333 /nfs/dbraw/zinc/80/03/33/561800333.db2.gz OXWYOXOSDBBYHH-MYSYHGOYSA-N 1 0 720.872 -0.534 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CCc2ccccc2)NC(=O)CC[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026577457 561801509 /nfs/dbraw/zinc/80/15/09/561801509.db2.gz XDKBIIKZYGYEED-JZVHMONDSA-N 1 0 734.899 -0.144 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026577746 561802272 /nfs/dbraw/zinc/80/22/72/561802272.db2.gz VFVFLKRKMYHHLU-ZIUUJSQJSA-N 1 0 706.845 -0.924 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)CC[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026578062 561802646 /nfs/dbraw/zinc/80/26/46/561802646.db2.gz BPCGPYGLDUPFLT-IIZANFQQSA-N 1 0 738.862 -0.395 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CCc2ccccc2)NC(=O)C[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026578239 561802865 /nfs/dbraw/zinc/80/28/65/561802865.db2.gz YSOAKAANVXIINQ-RULDIGERSA-N 1 0 720.872 -0.534 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)C[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026578409 561803205 /nfs/dbraw/zinc/80/32/05/561803205.db2.gz UWOVGWHELOQIAH-ZIUUJSQJSA-N 1 0 724.835 -0.785 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026579327 561804528 /nfs/dbraw/zinc/80/45/28/561804528.db2.gz RQIFYTAAHPOYSP-KRCBVYEFSA-N 1 0 729.843 -0.621 1 0 KBAFRO CC(C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026580258 561805622 /nfs/dbraw/zinc/80/56/22/561805622.db2.gz CILVUQVEJXWSLG-IUCIOQMXSA-N 1 0 573.695 -0.114 1 0 KBAFRO CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026643702 561807105 /nfs/dbraw/zinc/80/71/05/561807105.db2.gz DVYSSPAXLPNYII-IUCIOQMXSA-N 1 0 573.695 -0.114 1 0 KBAFRO CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000026650122 561808154 /nfs/dbraw/zinc/80/81/54/561808154.db2.gz NFKCSPGOCJJZES-IUCIOQMXSA-N 1 0 573.695 -0.114 1 0 KBAFRO CC(C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026656931 561809490 /nfs/dbraw/zinc/80/94/90/561809490.db2.gz SKPGIIHRBIYZJE-IUCIOQMXSA-N 1 0 573.695 -0.114 1 0 KBAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSCCCCCC(=O)N[C@@H](CC[NH3+])C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)NCCCCc1ccccc1)[C@@H](C)O ZINC000026674767 561813632 /nfs/dbraw/zinc/81/36/32/561813632.db2.gz CSAFWPHXHMAQMV-SLONIWEISA-N 1 0 749.976 -0.377 1 0 KBAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)C1=O ZINC000026737014 561817642 /nfs/dbraw/zinc/81/76/42/561817642.db2.gz ZTFYCHKQLUDFKU-QHAWAJNXSA-N 1 0 541.653 -0.288 1 0 KBAFRO Cn1nnnc1C(=O)[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)C1CCC([NH3+])CC1 ZINC000026738981 581095705 /nfs/dbraw/zinc/09/57/05/581095705.db2.gz DFDTTXLYOCLPSE-LLFJQJLDSA-N 1 0 558.665 -0.400 1 0 KBAFRO CC(C)C[C@@H](CS(N)(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000026820549 561821005 /nfs/dbraw/zinc/82/10/05/561821005.db2.gz SCRRFMBDOXLAHG-XWGVYQGASA-N 1 0 604.730 -0.959 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CCNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026820561 561820972 /nfs/dbraw/zinc/82/09/72/561820972.db2.gz RHDGGFYJFFQNGH-HJOGWXRNSA-N 1 0 604.730 -0.959 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNS(=O)(=O)CCNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026822178 561821322 /nfs/dbraw/zinc/82/13/22/561821322.db2.gz RHNKXSASVMRTEA-HJOGWXRNSA-N 1 0 604.730 -0.959 1 0 KBAFRO CC(C)C[C@H](NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000026826829 561822077 /nfs/dbraw/zinc/82/20/77/561822077.db2.gz VBYZTXVWNAFRJB-XWGVYQGASA-N 1 0 604.730 -0.959 1 0 KBAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026828757 561822533 /nfs/dbraw/zinc/82/25/33/561822533.db2.gz FGCBZBMPOFJXID-FKWFRFQNSA-N 1 0 701.789 -0.668 1 0 KBAFRO NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1 ZINC000026831850 561823110 /nfs/dbraw/zinc/82/31/10/561823110.db2.gz MVRHQFUASVSYDB-XQUALCHDSA-N 1 0 566.659 -0.475 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CNC1=O ZINC000026832430 561823173 /nfs/dbraw/zinc/82/31/73/561823173.db2.gz ZFQXNDKIZMFUPG-HBMCJLEFSA-N 1 0 558.039 -0.322 1 0 KBAFRO CN1C(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@@H]1Cc1ccccc1 ZINC000026836059 561824316 /nfs/dbraw/zinc/82/43/16/561824316.db2.gz YFXZEQULKBEFGO-XQUALCHDSA-N 1 0 566.659 -0.523 1 0 KBAFRO NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)N1 ZINC000026836062 561824321 /nfs/dbraw/zinc/82/43/21/561824321.db2.gz MVRHQFUASVSYDB-CJRSTVEYSA-N 1 0 566.659 -0.475 1 0 KBAFRO NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1 ZINC000026837340 561824794 /nfs/dbraw/zinc/82/47/94/561824794.db2.gz YAHJIURYXALSGX-MYDTUXCISA-N 1 0 552.632 -0.865 1 0 KBAFRO Cc1ccccc1C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC1=O ZINC000026837941 561824895 /nfs/dbraw/zinc/82/48/95/561824895.db2.gz ASBSMCWBIMOGPZ-XQUALCHDSA-N 1 0 566.659 -0.557 1 0 KBAFRO NC(=O)[C@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)NC2(Cc3ccccc3C2)C(=O)N1 ZINC000026839163 561825229 /nfs/dbraw/zinc/82/52/29/561825229.db2.gz YFKXNEKIMXIPLT-ZRBLBEILSA-N 1 0 564.643 -0.939 1 0 in-vivo KBAFRO NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026839420 561825256 /nfs/dbraw/zinc/82/52/56/561825256.db2.gz YAHJIURYXALSGX-GPJHCHHRSA-N 1 0 552.632 -0.865 1 0 KBAFRO C[C@]1(Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCNC(=O)CC[C@@H](C(N)=O)NC1=O ZINC000026839424 561825339 /nfs/dbraw/zinc/82/53/39/561825339.db2.gz HRGPVCMZQOXBLO-UJUOIFIWSA-N 1 0 566.659 -0.475 1 0 KBAFRO NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N1 ZINC000026840939 561825680 /nfs/dbraw/zinc/82/56/80/561825680.db2.gz VTIVDGJRPYSBSH-XQUALCHDSA-N 1 0 564.643 -0.639 1 0 KBAFRO CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000026843691 561826141 /nfs/dbraw/zinc/82/61/41/561826141.db2.gz OZCYEUQSRGBLKF-HJOGWXRNSA-N 1 0 568.675 -0.501 1 0 KBAFRO CC(C)C[C@@H](C(N)=O)N1CN(C(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](Cc2ccccc2)C1=O ZINC000026845406 561826378 /nfs/dbraw/zinc/82/63/78/561826378.db2.gz DCKGMGBQOKQQDP-HJOGWXRNSA-N 1 0 566.659 -0.366 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1CN(C(=O)CNC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CC1=O)C(N)=O ZINC000026845414 561826373 /nfs/dbraw/zinc/82/63/73/561826373.db2.gz HOQWNXUMXBJTHL-HJOGWXRNSA-N 1 0 566.659 -0.366 1 0 KBAFRO CC(C)C[C@H]1C(=O)NCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000026847382 561826795 /nfs/dbraw/zinc/82/67/95/561826795.db2.gz REJPFBIOPFMJLO-HJOGWXRNSA-N 1 0 566.659 -0.448 1 0 KBAFRO CNC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000026849886 561827080 /nfs/dbraw/zinc/82/70/80/561827080.db2.gz CCYHHOCDPQOMRI-SDHOMARFSA-N 1 0 582.702 -0.159 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CN(C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CC1=O)C(N)=O ZINC000026935228 561827366 /nfs/dbraw/zinc/82/73/66/561827366.db2.gz ISLCYSSGWCRYTB-HJOGWXRNSA-N 1 0 566.659 -0.366 1 0 KBAFRO CC(C)C[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000026938238 561827890 /nfs/dbraw/zinc/82/78/90/561827890.db2.gz OLCYMKSEROAQAM-HJOGWXRNSA-N 1 0 568.675 -0.420 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H]3Cc4ccccc4CN3)CC(=O)N21)C(=O)c1nccs1 ZINC000026948467 561828711 /nfs/dbraw/zinc/82/87/11/561828711.db2.gz TVPBMEFOUZJGDP-WOZUAGRISA-N 1 0 566.688 -0.010 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](O)Cc3ccccc3)CC(=O)N21)C(=O)c1nccs1 ZINC000026969115 561830225 /nfs/dbraw/zinc/83/02/25/561830225.db2.gz KPBDRMQYVCVFCA-YRPNKDGESA-N 1 0 555.661 -0.121 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](O)Cc3ccccc3)CC(=O)N21)C(=O)c1nccs1 ZINC000026969122 561830215 /nfs/dbraw/zinc/83/02/15/561830215.db2.gz KPBDRMQYVCVFCA-MUGJNUQGSA-N 1 0 555.661 -0.121 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@H]2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)[C@@H]1O ZINC000026981712 561831356 /nfs/dbraw/zinc/83/13/56/561831356.db2.gz XYHQRSYCQQCWPT-LVEJAMMSSA-N 1 0 510.642 -0.669 1 0 KBAFRO COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@@H]([C@H](O)[C@H](NCCCNC(=O)[C@H]([NH3+])CC(C)C)C(=O)OC(C)(C)C)[C@@H](O)[C@H]3O)c2=O)cc1 ZINC000027074505 561834018 /nfs/dbraw/zinc/83/40/18/561834018.db2.gz GBWUIAXBZNFBGW-AVIUASQQSA-N 1 0 663.769 -0.773 1 0 KBAFRO COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H]([C@H](O)[C@H](NCCCNC(=O)[C@H]([NH3+])CC(C)C)C(=O)OC(C)(C)C)[C@@H](O)[C@H]3O)c2=O)cc1 ZINC000027074512 561834007 /nfs/dbraw/zinc/83/40/07/561834007.db2.gz GBWUIAXBZNFBGW-WCMRHHCASA-N 1 0 663.769 -0.773 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc3ccccc3n2)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027094699 561837841 /nfs/dbraw/zinc/83/78/41/561837841.db2.gz RMSOJTRFERBDMB-NYULUDCUSA-N 1 0 624.724 -0.248 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc3ccccc3n2)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027094709 561837845 /nfs/dbraw/zinc/83/78/45/561837845.db2.gz RMSOJTRFERBDMB-FMGHJNRGSA-N 1 0 624.724 -0.248 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnnc3ccccc32)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027094716 561837859 /nfs/dbraw/zinc/83/78/59/561837859.db2.gz UOXKNDNZAKELCW-KHVXQDHOSA-N 1 0 625.712 -0.853 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnnc3ccccc32)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027094722 561837843 /nfs/dbraw/zinc/83/78/43/561837843.db2.gz UOXKNDNZAKELCW-QSEAXJEQSA-N 1 0 625.712 -0.853 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027095277 561837895 /nfs/dbraw/zinc/83/78/95/561837895.db2.gz GQEZDXGTCFMBOT-NMMYMHLASA-N 1 0 653.560 -0.639 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cncc(Br)c2)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027095286 561837824 /nfs/dbraw/zinc/83/78/24/561837824.db2.gz GQEZDXGTCFMBOT-JXALWOEJSA-N 1 0 653.560 -0.639 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc32)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027095296 561837830 /nfs/dbraw/zinc/83/78/30/561837830.db2.gz QOUHPSXNVOIMNN-IWHLBADBSA-N 1 0 624.724 -0.248 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2nccc3ccccc32)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027095310 561837880 /nfs/dbraw/zinc/83/78/80/561837880.db2.gz QOUHPSXNVOIMNN-AWVRMFGXSA-N 1 0 624.724 -0.248 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027097651 561838261 /nfs/dbraw/zinc/83/82/61/561838261.db2.gz DGWWRNPLRMXAPU-NYULUDCUSA-N 1 0 624.724 -0.248 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2cnc3ccccc3c2)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027097660 561838269 /nfs/dbraw/zinc/83/82/69/561838269.db2.gz DGWWRNPLRMXAPU-FMGHJNRGSA-N 1 0 624.724 -0.248 1 0 KBAFRO Cc1cnc(C(=O)NCC[C@@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)cn1 ZINC000027098354 561838191 /nfs/dbraw/zinc/83/81/91/561838191.db2.gz JXPPFBLPIXIHCM-YDIMBITNSA-N 1 0 569.623 -0.891 1 0 KBAFRO Cc1cnc(C(=O)NCC[C@@H](NC(=O)OCc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)cn1 ZINC000027098362 561838197 /nfs/dbraw/zinc/83/81/97/561838197.db2.gz JXPPFBLPIXIHCM-IMWIBFENSA-N 1 0 569.623 -0.891 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccccc2)NS(=O)(=O)Cc2ccccc2)[C@@H]1O ZINC000027098998 561838395 /nfs/dbraw/zinc/83/83/95/561838395.db2.gz SSNXEKHNHBWYSV-CZSZKKDXSA-N 1 0 573.676 -0.797 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccccc2)NS(=O)(=O)Cc2ccccc2)[C@H]1O ZINC000027099006 561838415 /nfs/dbraw/zinc/83/84/15/561838415.db2.gz SSNXEKHNHBWYSV-TYBLODHISA-N 1 0 573.676 -0.797 1 0 KBAFRO CC(C)C[C@@H]1C[NH2+][C@@H](CC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N1 ZINC000027189722 561843285 /nfs/dbraw/zinc/84/32/85/561843285.db2.gz DNOKLFORSDRELW-GQZMCTKHSA-N 1 0 745.882 -0.443 1 0 KBAFRO CC(C)OC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027194642 561844097 /nfs/dbraw/zinc/84/40/97/561844097.db2.gz HBXGGCPENRAIDU-SXWKCWPCSA-N 1 0 566.681 -0.155 1 0 KBAFRO CC(C)OC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)C1=O ZINC000027194648 561844093 /nfs/dbraw/zinc/84/40/93/561844093.db2.gz HBXGGCPENRAIDU-JTAQYXEDSA-N 1 0 566.681 -0.155 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027197475 561844527 /nfs/dbraw/zinc/84/45/27/561844527.db2.gz OXIJPFTXSOSKGQ-ZXYZSCNASA-N 1 0 724.823 -0.296 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027197481 561844492 /nfs/dbraw/zinc/84/44/92/561844492.db2.gz OXIJPFTXSOSKGQ-VZNYXHRGSA-N 1 0 724.823 -0.296 1 0 KBAFRO CCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027200460 561845065 /nfs/dbraw/zinc/84/50/65/561845065.db2.gz WVANINVYBRHJAG-SXWKCWPCSA-N 1 0 566.681 -0.154 1 0 KBAFRO CCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)C1=O ZINC000027200466 561845039 /nfs/dbraw/zinc/84/50/39/561845039.db2.gz WVANINVYBRHJAG-JTAQYXEDSA-N 1 0 566.681 -0.154 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2CCCC[C@H](N3C(=O)c4ccccc4CS3(=O)=O)C2=O)[C@@H]1O ZINC000027201793 561845190 /nfs/dbraw/zinc/84/51/90/561845190.db2.gz UMNHQMCBYLHVMV-ZWOKBUDYSA-N 1 0 506.585 -0.854 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2CCCC[C@H](N3C(=O)c4ccccc4CS3(=O)=O)C2=O)[C@H]1O ZINC000027201797 561845246 /nfs/dbraw/zinc/84/52/46/561845246.db2.gz UMNHQMCBYLHVMV-ABSDTBQOSA-N 1 0 506.585 -0.854 1 0 KBAFRO COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)C1=O ZINC000027205944 561845930 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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000027411208 561856424 /nfs/dbraw/zinc/85/64/24/561856424.db2.gz REJKQYPODASCGT-KRCBVYEFSA-N 1 0 719.865 -0.327 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000027412924 561856635 /nfs/dbraw/zinc/85/66/35/561856635.db2.gz XUPZYPNFMNHZAF-KRCBVYEFSA-N 1 0 735.864 -0.622 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000027413974 561856820 /nfs/dbraw/zinc/85/68/20/561856820.db2.gz YJUSHEJAQMRDDV-FWEHEUNISA-N 1 0 685.848 -0.524 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000027415179 561856911 /nfs/dbraw/zinc/85/69/11/561856911.db2.gz OYMOSKSNUXLABN-CQJMVLFOSA-N 1 0 703.888 -0.817 1 0 KBAFRO 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ZINC000027843751 561885349 /nfs/dbraw/zinc/88/53/49/561885349.db2.gz USOMDFGGPGKLNS-MRXNPFEDSA-N 1 0 536.640 -0.811 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(N)cc2)CC1=O)C(=O)c1nccs1 ZINC000027843768 561885293 /nfs/dbraw/zinc/88/52/93/561885293.db2.gz USOMDFGGPGKLNS-INIZCTEOSA-N 1 0 536.640 -0.811 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1=O)C(=O)c1nccs1 ZINC000027844830 561885376 /nfs/dbraw/zinc/88/53/76/561885376.db2.gz GSRWMFGBDLHGBU-MRXNPFEDSA-N 1 0 521.625 -0.393 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)[C@H](CO)C1=O)C(=O)c1nccs1 ZINC000027848885 561885874 /nfs/dbraw/zinc/88/58/74/561885874.db2.gz HGRCOLNLPYSFLT-ZWKOTPCHSA-N 1 0 565.678 -0.891 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3nonc32)CC1=O)C(=O)c1nccs1 ZINC000027850549 561885925 /nfs/dbraw/zinc/88/59/25/561885925.db2.gz JJRYZBCRPZTUNJ-CQSZACIVSA-N 1 0 563.622 -0.857 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc3nonc32)CC1=O)C(=O)c1nccs1 ZINC000027850557 561885950 /nfs/dbraw/zinc/88/59/50/561885950.db2.gz JJRYZBCRPZTUNJ-AWEZNQCLSA-N 1 0 563.622 -0.857 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(NO)cc2)CC1=O)C(=O)c1nccs1 ZINC000027851556 561886123 /nfs/dbraw/zinc/88/61/23/561886123.db2.gz CVSGRNFJWWRTEX-MRXNPFEDSA-N 1 0 552.639 -0.592 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(NO)cc2)CC1=O)C(=O)c1nccs1 ZINC000027851563 561886101 /nfs/dbraw/zinc/88/61/01/561886101.db2.gz CVSGRNFJWWRTEX-INIZCTEOSA-N 1 0 552.639 -0.592 1 0 KBAFRO COC(=O)C[C@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c2nccs2)CCN1S(=O)(=O)Cc1ccccc1 ZINC000027855603 561886509 /nfs/dbraw/zinc/88/65/09/561886509.db2.gz OVBHVFLKMRIMFI-OALUTQOASA-N 1 0 607.715 -0.320 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1=O)C(=O)c1nccs1 ZINC000027857877 561886698 /nfs/dbraw/zinc/88/66/98/561886698.db2.gz OIEQSNATGGDMEX-MRXNPFEDSA-N 1 0 539.615 -0.254 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1=O)C(=O)c1nccs1 ZINC000027857883 561886734 /nfs/dbraw/zinc/88/67/34/561886734.db2.gz OIEQSNATGGDMEX-INIZCTEOSA-N 1 0 539.615 -0.254 1 0 KBAFRO CC(C)[C@H](NC(=O)[C@@H](NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CC1)C(C)C)C(=O)NCC(N)=O ZINC000027873117 561888333 /nfs/dbraw/zinc/88/83/33/561888333.db2.gz WLTQGLAJZYXPPJ-CYPKUTQSSA-N 1 0 736.871 -0.974 1 0 KBAFRO Cn1cc(NC=O)nc1C(=O)NCCCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCC[NH+](C)C)n2)n1 ZINC000027884205 561889344 /nfs/dbraw/zinc/88/93/44/561889344.db2.gz DTKJCRGREMORNU-UHFFFAOYSA-N 1 0 570.615 -0.852 1 0 KBAFRO CNS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)c1=O ZINC000028000542 561894711 /nfs/dbraw/zinc/89/47/11/561894711.db2.gz GZQAVBWKRJZVED-FXAWDEMLSA-N 1 0 505.601 -0.698 1 0 KBAFRO CNS(=O)(=O)Nc1c(CCc2ccccc2)ccn(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)c1=O ZINC000028000547 561894710 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561997656 /nfs/dbraw/zinc/99/76/56/561997656.db2.gz GJNJUHMPYZAMBU-HNNXBMFYSA-N 1 0 509.614 -0.489 1 0 in-vivo KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(=O)N[C@@H](CCc1ccccc1)C(N)=O ZINC000029219409 562006891 /nfs/dbraw/zinc/00/68/91/562006891.db2.gz IJOHXWFQXNULRI-ACRUOGEOSA-N 1 0 597.725 -0.193 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000029219731 562007116 /nfs/dbraw/zinc/00/71/16/562007116.db2.gz ANZXICRKKYOVMY-ZMVGRULKSA-N 1 0 586.715 -0.666 1 0 in-vivo KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(=O)N[C@H](C(N)=O)c1ccccc1 ZINC000029220515 562007099 /nfs/dbraw/zinc/00/70/99/562007099.db2.gz BINWWXFRVLPIPV-FHWLQOOXSA-N 1 0 569.671 -0.453 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1nc(N)n[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000029221272 562007242 /nfs/dbraw/zinc/00/72/42/562007242.db2.gz SDCKEYCWYCHOSX-UFYCRDLUSA-N 1 0 599.697 -0.878 1 0 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562013948 /nfs/dbraw/zinc/01/39/48/562013948.db2.gz AKYCNGLBGGKTAX-SMDWYZRVSA-N 1 0 560.673 -0.126 1 0 KBAFRO COC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000029333443 562014088 /nfs/dbraw/zinc/01/40/88/562014088.db2.gz GFSQQKCPLXCYPT-XZRQDUICSA-N 1 0 560.673 -0.079 1 0 KBAFRO COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000029333448 562014144 /nfs/dbraw/zinc/01/41/44/562014144.db2.gz GFSQQKCPLXCYPT-YHSDCZCDSA-N 1 0 560.673 -0.079 1 0 KBAFRO C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000029334561 562014218 /nfs/dbraw/zinc/01/42/18/562014218.db2.gz FOWRITAUQAONCE-DSGSYCMMSA-N 1 0 545.662 -0.767 1 0 KBAFRO C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000029334566 562014221 /nfs/dbraw/zinc/01/42/21/562014221.db2.gz FOWRITAUQAONCE-DPGSDTEDSA-N 1 0 545.662 -0.767 1 0 KBAFRO CNC(=[NH2+])N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC ZINC000029335276 562014178 /nfs/dbraw/zinc/01/41/78/562014178.db2.gz ZSOUCXHBVUTCNF-FIHJCKNVSA-N 1 0 616.741 -0.294 1 0 KBAFRO CNC(=[NH2+])N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OC ZINC000029335280 562014186 /nfs/dbraw/zinc/01/41/86/562014186.db2.gz ZSOUCXHBVUTCNF-OMHRWBDDSA-N 1 0 616.741 -0.294 1 0 KBAFRO Nc1nc2c(ncn2CC(=O)Nc2ccc3c(c2)C(=O)NCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](Cc2ccc(O)cc2)CO3)c(=O)[nH]1 ZINC000029390591 562017287 /nfs/dbraw/zinc/01/72/87/562017287.db2.gz KQJAHSRHHBVCLD-NQIIRXRSSA-N 1 0 646.665 -0.881 1 0 KBAFRO Nc1ncnc2c1ncn2CC(=O)Nc1ccc2c(c1)C(=O)NCCC(=O)N[C@@H](CC[NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)CO2 ZINC000029390594 562017268 /nfs/dbraw/zinc/01/72/68/562017268.db2.gz GEQWBXBDSOILOP-KNQAVFIVSA-N 1 0 630.666 -0.174 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)NC[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000029402946 562019970 /nfs/dbraw/zinc/01/99/70/562019970.db2.gz XGMGJFOBJHKLFV-DNNFQJJYSA-N 1 0 687.839 -0.853 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)NC[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000029402954 562020002 /nfs/dbraw/zinc/02/00/02/562020002.db2.gz XGMGJFOBJHKLFV-HXMJGAELSA-N 1 0 687.839 -0.853 1 0 KBAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C=CC2(CC[NH2+]CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21 ZINC000029414703 562022626 /nfs/dbraw/zinc/02/26/26/562022626.db2.gz SWLUFMTUHVXVFW-SFTDATJTSA-N 1 0 546.584 -0.009 1 0 KBAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C=CC2(CC[NH2+]CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21 ZINC000029414706 562022608 /nfs/dbraw/zinc/02/26/08/562022608.db2.gz SWLUFMTUHVXVFW-LEWJYISDSA-N 1 0 546.584 -0.009 1 0 KBAFRO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C=CC2(CC[NH2+]CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21 ZINC000029417187 562023157 /nfs/dbraw/zinc/02/31/57/562023157.db2.gz SWLUFMTUHVXVFW-RTWAWAEBSA-N 1 0 546.584 -0.009 1 0 KBAFRO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1C=CC2(CC[NH2+]CC2)n2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)n21 ZINC000029417190 562023166 /nfs/dbraw/zinc/02/31/66/562023166.db2.gz SWLUFMTUHVXVFW-NHCUHLMSSA-N 1 0 546.584 -0.009 1 0 KBAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000029464356 562023694 /nfs/dbraw/zinc/02/36/94/562023694.db2.gz DFCJPPDAOZROBS-FKWFRFQNSA-N 1 0 685.790 -0.373 1 0 KBAFRO COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@@H]1[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CO)C(C)C)C(C)C ZINC000029467196 562024605 /nfs/dbraw/zinc/02/46/05/562024605.db2.gz AOOFLSKVUSMNKF-NSZWGDNYSA-N 1 0 704.866 -0.725 1 0 KBAFRO CCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000029469428 562025147 /nfs/dbraw/zinc/02/51/47/562025147.db2.gz SWTCHVOMBVYISR-CMOCDZPBSA-N 1 0 524.622 -0.586 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000029474333 562026240 /nfs/dbraw/zinc/02/62/40/562026240.db2.gz RIVBVZUKJJRGME-NHKCCNDQSA-N 1 0 590.722 -0.013 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-] ZINC000029475033 562026305 /nfs/dbraw/zinc/02/63/05/562026305.db2.gz GBCUJDRDVDJJEL-ASHRYJKQSA-N 1 0 590.722 -0.013 1 0 KBAFRO C[N@H+]1C=c2ccccc2=C(C(=O)NCCOC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2(C)C)C1 ZINC000029479155 562026883 /nfs/dbraw/zinc/02/68/83/562026883.db2.gz XUSAGBLNIJPSFR-DPZBCOQUSA-N 1 0 548.665 -0.030 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)NCc1ccccc1 ZINC000029479440 562026866 /nfs/dbraw/zinc/02/68/66/562026866.db2.gz VQGQHRLYXULVQP-BTZUNAOZSA-N 1 0 681.839 -0.121 1 0 KBAFRO CCOC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000029487127 562028596 /nfs/dbraw/zinc/02/85/96/562028596.db2.gz OZEBXTYCBGVBFU-OAWJWMJGSA-N 1 0 582.654 -0.207 1 0 KBAFRO CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)[C@H](CO)NC(=O)C[NH3+])CC2)c2ccccc21 ZINC000029560033 562032766 /nfs/dbraw/zinc/03/27/66/562032766.db2.gz ZEBMTNNIQUPOPE-XZOQPEGZSA-N 1 0 587.699 -0.536 1 0 KBAFRO COc1cccc(CNS(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(CCO)CC2)c1OC ZINC000029564017 562033991 /nfs/dbraw/zinc/03/39/91/562033991.db2.gz MCGHMSKEUCQJSD-NRFANRHFSA-N 1 0 548.666 -0.340 1 0 KBAFRO COc1cccc(CNS(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(CCO)CC2)c1OC ZINC000029564021 562033998 /nfs/dbraw/zinc/03/39/98/562033998.db2.gz MCGHMSKEUCQJSD-OAQYLSRUSA-N 1 0 548.666 -0.340 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@@H]2COc3ccccc3O2)CC1 ZINC000029566385 562034531 /nfs/dbraw/zinc/03/45/31/562034531.db2.gz FVKCBESADNNACK-NHCUHLMSSA-N 1 0 544.634 -0.164 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@@H]2COc3ccccc3O2)CC1 ZINC000029566389 562034556 /nfs/dbraw/zinc/03/45/56/562034556.db2.gz FVKCBESADNNACK-RTWAWAEBSA-N 1 0 544.634 -0.164 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2cccc(N)c2)CC1 ZINC000029566886 562034551 /nfs/dbraw/zinc/03/45/51/562034551.db2.gz KNVFSTACESVAIL-JOCHJYFZSA-N 1 0 515.640 -0.179 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2cccc(N)c2)CC1 ZINC000029566890 562034533 /nfs/dbraw/zinc/03/45/33/562034533.db2.gz KNVFSTACESVAIL-QFIPXVFZSA-N 1 0 515.640 -0.179 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000029567551 562034795 /nfs/dbraw/zinc/03/47/95/562034795.db2.gz BMLODZSLVFEPSD-OAQYLSRUSA-N 1 0 544.634 -0.032 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000029567555 562034755 /nfs/dbraw/zinc/03/47/55/562034755.db2.gz BMLODZSLVFEPSD-NRFANRHFSA-N 1 0 544.634 -0.032 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2ccc(CO)cc2)CC1 ZINC000029568567 562034888 /nfs/dbraw/zinc/03/48/88/562034888.db2.gz UEWBWQQYEJUQGW-JOCHJYFZSA-N 1 0 516.624 -0.311 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2ccc(CO)cc2)CC1 ZINC000029568571 562034913 /nfs/dbraw/zinc/03/49/13/562034913.db2.gz UEWBWQQYEJUQGW-QFIPXVFZSA-N 1 0 516.624 -0.311 1 0 KBAFRO C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCO ZINC000034966217 554033287 /nfs/dbraw/zinc/03/32/87/554033287.db2.gz HPZJMUBDEAMBFI-MTNREXPMSA-N 1 0 513.595 -0.939 1 0 in-vitro KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3C[C@@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@H]1O ZINC000036107593 562047200 /nfs/dbraw/zinc/04/72/00/562047200.db2.gz GYZAJGLGNWNLGL-NNMXDRDESA-N 1 0 514.608 -0.144 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3C[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@H]1O ZINC000036107595 562047153 /nfs/dbraw/zinc/04/71/53/562047153.db2.gz GYZAJGLGNWNLGL-CNNODRBYSA-N 1 0 514.608 -0.144 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@H]3Cc4ccccc4CN3)CC(=O)N21)C(=O)c1nccs1 ZINC000036107607 562047169 /nfs/dbraw/zinc/04/71/69/562047169.db2.gz TVPBMEFOUZJGDP-BURNTYAHSA-N 1 0 566.688 -0.010 1 0 KBAFRO NC(=[NH2+])N1CCC[C@H](NC(=O)[C@H]2CS[C@H]3CC[C@H](NS(=O)(=O)Cc4ccccc4)C(=O)N23)[C@H]1O ZINC000036107620 562047183 /nfs/dbraw/zinc/04/71/83/562047183.db2.gz XYHQRSYCQQCWPT-YUAHOQAQSA-N 1 0 510.642 -0.669 1 0 KBAFRO CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=O)CCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000036184819 562050404 /nfs/dbraw/zinc/05/04/04/562050404.db2.gz JDOSPTGVHAVBLK-USXZWKKNSA-N 1 0 552.694 -0.380 1 0 KBAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000036215424 562051133 /nfs/dbraw/zinc/05/11/33/562051133.db2.gz VBWDWSVVPKNCGW-XERFRFFQSA-N 1 0 617.707 -0.027 1 0 KBAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000036215433 562051158 /nfs/dbraw/zinc/05/11/58/562051158.db2.gz UYMRSRTZOVHZOJ-OJJQZRKESA-N 1 0 578.670 -0.509 1 0 KBAFRO NC(=O)[C@H]1CCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000036216396 562051424 /nfs/dbraw/zinc/05/14/24/562051424.db2.gz RIGPFFUSPNYWOF-AFXVXQJMSA-N 1 0 552.632 -0.865 1 0 KBAFRO NC(=O)[C@@H]1CCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000036216404 562051410 /nfs/dbraw/zinc/05/14/10/562051410.db2.gz RIGPFFUSPNYWOF-GPJHCHHRSA-N 1 0 552.632 -0.865 1 0 KBAFRO COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000036221769 562051434 /nfs/dbraw/zinc/05/14/34/562051434.db2.gz GFSQQKCPLXCYPT-HOPOBJBCSA-N 1 0 560.673 -0.079 1 0 KBAFRO COC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000036221771 562051590 /nfs/dbraw/zinc/05/15/90/562051590.db2.gz GFSQQKCPLXCYPT-IVZMSGACSA-N 1 0 560.673 -0.079 1 0 KBAFRO C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000036221777 562051641 /nfs/dbraw/zinc/05/16/41/562051641.db2.gz FOWRITAUQAONCE-RPDXPDAUSA-N 1 0 545.662 -0.767 1 0 KBAFRO C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000036221779 562051608 /nfs/dbraw/zinc/05/16/08/562051608.db2.gz FOWRITAUQAONCE-MPZAPHTCSA-N 1 0 545.662 -0.767 1 0 KBAFRO CSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000036286713 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C[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O ZINC000049776302 562679334 /nfs/dbraw/zinc/67/93/34/562679334.db2.gz KSQLRHSLMODJAS-OQVMAISDSA-N 1 0 644.733 -0.317 1 0 in-vivo KBAFRO C[C@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O ZINC000049780045 562681310 /nfs/dbraw/zinc/68/13/10/562681310.db2.gz KSQLRHSLMODJAS-ABXDHCHGSA-N 1 0 644.733 -0.317 1 0 in-vivo KBAFRO CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=CS(=O)(=O)c1ccccc1)CC(N)=O ZINC000049780172 562681419 /nfs/dbraw/zinc/68/14/19/562681419.db2.gz SLQVNIGLXPZJHW-IDXUTYTMSA-N 1 0 662.814 -0.376 1 0 KBAFRO Nc1ccn([C@H]2C[C@H](O[P@@](=O)(NCCCC[NH3+])O[C@H]3C[C@H](n4cnc5c4ncnc5N)O[C@@H]3CO)[C@@H](CO)O2)c(=O)n1 ZINC000049780702 562682137 /nfs/dbraw/zinc/68/21/37/562682137.db2.gz SIQZAFGIILEUOC-SSPWMFNUSA-N 1 0 610.569 -0.986 1 0 KBAFRO 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C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC1=O ZINC000049833011 562687421 /nfs/dbraw/zinc/68/74/21/562687421.db2.gz QQWQYHBNRPWHMR-QFVISEIPSA-N 1 0 644.733 -0.317 1 0 KBAFRO CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000049833238 562687598 /nfs/dbraw/zinc/68/75/98/562687598.db2.gz OEIMARJIXOFKDN-NHKCCNDQSA-N 1 0 653.851 -0.395 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049833360 562687729 /nfs/dbraw/zinc/68/77/29/562687729.db2.gz LXCVSUGXYZYZOF-OWNCGHDPSA-N 1 0 689.859 -0.538 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049833399 562687741 /nfs/dbraw/zinc/68/77/41/562687741.db2.gz RCSALSKUUAULNH-JSDGYEMZSA-N 1 0 715.897 -0.148 1 0 KBAFRO CCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-])[C@@H](C)CC ZINC000049841235 562688121 /nfs/dbraw/zinc/68/81/21/562688121.db2.gz LOOILCWRIBDWCF-NKJINAAHSA-N 1 0 703.886 -0.148 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049841491 562688420 /nfs/dbraw/zinc/68/84/20/562688420.db2.gz UAAJEFWKPVVRBT-JSDGYEMZSA-N 1 0 741.895 -0.982 1 0 KBAFRO C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000049888685 562691384 /nfs/dbraw/zinc/69/13/84/562691384.db2.gz NFJQZMWJNWWIEX-MFMILTCTSA-N 1 0 532.623 -0.794 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049889159 562691838 /nfs/dbraw/zinc/69/18/38/562691838.db2.gz HUISUDRZJSGSGZ-SXHFUQTBSA-N 1 0 703.886 -0.292 1 0 KBAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049889438 562692095 /nfs/dbraw/zinc/69/20/95/562692095.db2.gz NBONRIOTXHNHPH-ZXYZSCNASA-N 1 0 699.817 -0.065 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000049898510 562692604 /nfs/dbraw/zinc/69/26/04/562692604.db2.gz UZPBFJKTKLBILR-RSYUGDCRSA-N 1 0 671.891 -0.688 1 0 KBAFRO CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000049918251 562694651 /nfs/dbraw/zinc/69/46/51/562694651.db2.gz RTUPVYFBOKHCIZ-ZYDWWTBCSA-N 1 0 677.803 -0.286 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(N)=O ZINC000049938408 562695280 /nfs/dbraw/zinc/69/52/80/562695280.db2.gz PJVSDMRRKHQALP-OWPZRPAKSA-N 1 0 725.888 -0.093 1 0 KBAFRO C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O ZINC000049942443 562695517 /nfs/dbraw/zinc/69/55/17/562695517.db2.gz QQWQYHBNRPWHMR-OQVMAISDSA-N 1 0 644.733 -0.317 1 0 KBAFRO COC(=O)[C@@H]1C/C=C\COc2ccc(cc2)C[C@@H](NC(C)=O)C(=O)N[C@H](CCCCNC(N)=[NH2+])C(=O)N1 ZINC000058537873 562698746 /nfs/dbraw/zinc/69/87/46/562698746.db2.gz NKDKMFLJZKAJNP-ALXHTQABSA-N 1 0 516.599 -0.132 1 0 KBAFRO [NH2+]=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O ZINC000058582912 562700053 /nfs/dbraw/zinc/70/00/53/562700053.db2.gz UEOCUCBATCYYRO-GJYCSCSHSA-N 1 0 735.791 -0.131 1 0 KBAFRO COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCC[C@H](C(N)=[NH2+])[C@H]2O)C1=O ZINC000058651338 562701345 /nfs/dbraw/zinc/70/13/45/562701345.db2.gz OGPZZSRTWGPAJE-VNYTWHDVSA-N 1 0 537.639 -0.145 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)CCCCCC(=O)N[C@H](Cc2ccc(O)cc2)CN(CC(N)=O)C1=O ZINC000064416946 562705064 /nfs/dbraw/zinc/70/50/64/562705064.db2.gz MDZNCIDYBYKRFD-MJGOQNOKSA-N 1 0 503.604 -0.554 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)CCCCCC(=O)N[C@@H](Cc2ccc(O)cc2)CN(CC(N)=O)C1=O ZINC000064416948 562705039 /nfs/dbraw/zinc/70/50/39/562705039.db2.gz MDZNCIDYBYKRFD-HKUYNNGSSA-N 1 0 503.604 -0.554 1 0 KBAFRO C[C@H](NC(=O)CN(CCNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000064527262 562706824 /nfs/dbraw/zinc/70/68/24/562706824.db2.gz IFBPJLLORRRMFE-LNLFQRSKSA-N 1 0 522.603 -0.708 1 0 KBAFRO CC(C)OC(=O)[C@@H](CO[P@]1(=O)CO[C@@H](Cn2cnc3c2nc(N)nc3N)CO1)NC(=O)[C@@H]([NH3+])C(C)C ZINC000064539814 562707610 /nfs/dbraw/zinc/70/76/10/562707610.db2.gz DUNXKVFMHGQXKD-NGWTYAELSA-N 1 0 528.507 -0.007 1 0 KBAFRO CC(C)OC(=O)[C@@H](CO[P@@]1(=O)CO[C@@H](Cn2cnc3c2nc(N)nc3N)CO1)NC(=O)[C@@H]([NH3+])C(C)C ZINC000064539815 562707596 /nfs/dbraw/zinc/70/75/96/562707596.db2.gz DUNXKVFMHGQXKD-ZHZZNDMPSA-N 1 0 528.507 -0.007 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCOC[NH3+])C(=O)NCC(=O)[O-] ZINC000066075775 562710033 /nfs/dbraw/zinc/71/00/33/562710033.db2.gz KJZNZFYFSBSEJD-MUGJNUQGSA-N 1 0 544.694 -0.570 1 0 KBAFRO COC/C=C1\C[N@@H+]2[C@H]3C[C@]45c6c(cc7c(c6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OCO7)N=C4OC[C@H]3[C@H]1C[C@H]25 ZINC000071295697 562717320 /nfs/dbraw/zinc/71/73/20/562717320.db2.gz ZXOASSJPZSDCOJ-JDVSSZFKSA-N 1 0 544.557 -0.429 1 0 KBAFRO CCO[P@@](=O)(CO[C@H](CO)Cn1ccc(N)nc1=O)OC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)OC ZINC000072106993 562721149 /nfs/dbraw/zinc/72/11/49/562721149.db2.gz FYXORXDMXAUFJA-ZARCOVISSA-N 1 0 507.481 -0.952 1 0 KBAFRO CCO[P@](=O)(CO[C@H](CO)Cn1ccc(N)nc1=O)OC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)OC ZINC000072106994 562721126 /nfs/dbraw/zinc/72/11/26/562721126.db2.gz FYXORXDMXAUFJA-OMIOHXSQSA-N 1 0 507.481 -0.952 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072122856 562724630 /nfs/dbraw/zinc/72/46/30/562724630.db2.gz HQAUWHJHJSFZOL-LSXSSXCESA-N 1 0 715.897 -0.053 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072122945 562724639 /nfs/dbraw/zinc/72/46/39/562724639.db2.gz BLMNEXIOLBBCMK-NPJMLQJUSA-N 1 0 675.832 -0.928 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072123375 562724698 /nfs/dbraw/zinc/72/46/98/562724698.db2.gz ZFGWFTMPRRFTJN-IRAXVNTPSA-N 1 0 689.859 -0.540 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072124858 562725152 /nfs/dbraw/zinc/72/51/52/562725152.db2.gz AGRKAECIPYPARG-KEOOTSPTSA-N 1 0 644.774 -0.392 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccnc1N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072126785 562725404 /nfs/dbraw/zinc/72/54/04/562725404.db2.gz NOCNMOCUENBFSI-GZHRSXPSSA-N 1 0 689.863 -0.780 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(N)nc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072126822 562725426 /nfs/dbraw/zinc/72/54/26/562725426.db2.gz FZHMCIGNLYTREM-OPTWNZHXSA-N 1 0 689.863 -0.780 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccnc(N)c1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072127036 562725603 /nfs/dbraw/zinc/72/56/03/562725603.db2.gz VTQRIDGIUMNLQH-OPTWNZHXSA-N 1 0 689.863 -0.780 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1csc(N)n1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072127633 562725738 /nfs/dbraw/zinc/72/57/38/562725738.db2.gz OWFXUHQZBUORSA-LUVDPRQJSA-N 1 0 695.892 -0.719 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cccc(N)n1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072127634 562725706 /nfs/dbraw/zinc/72/57/06/562725706.db2.gz KVIFFFNKCITKAV-OPTWNZHXSA-N 1 0 689.863 -0.780 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(N)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000072127635 562725737 /nfs/dbraw/zinc/72/57/37/562725737.db2.gz HIPQBJQFUKXPFP-HNRCJHGASA-N 1 0 688.875 -0.175 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000072129832 562726467 /nfs/dbraw/zinc/72/64/67/562726467.db2.gz GLOGZGJBCQXGGG-MDAZJAFHSA-N 1 0 731.896 -0.348 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000072131643 562726709 /nfs/dbraw/zinc/72/67/09/562726709.db2.gz SCMSMSCMAVVGFP-MDAZJAFHSA-N 1 0 731.896 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KBAFRO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)CCO1 ZINC000095608332 562783482 /nfs/dbraw/zinc/78/34/82/562783482.db2.gz CQKVNPXXMLGRSE-LNALEXQMSA-N 1 0 760.959 -0.003 1 0 KBAFRO [NH3+]CC[C@@H]1CN(C(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)CCO1 ZINC000095608333 562783464 /nfs/dbraw/zinc/78/34/64/562783464.db2.gz CQKVNPXXMLGRSE-GGJJTXTCSA-N 1 0 760.959 -0.003 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)C(C)C ZINC000095610597 562784510 /nfs/dbraw/zinc/78/45/10/562784510.db2.gz XSFZZQIJWNNQPS-VUWQKRTJSA-N 1 0 785.940 -0.410 1 0 KBAFRO CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H](COC(=O)c3ccccc3)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)ccc21 ZINC000095610734 562784589 /nfs/dbraw/zinc/78/45/89/562784589.db2.gz GDHKZKSYJAIPTJ-HULQYWKVSA-N 1 0 764.833 -0.739 1 0 KBAFRO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1n[nH]c(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)n1 ZINC000095611474 562785064 /nfs/dbraw/zinc/78/50/64/562785064.db2.gz DPOWJPPTNVAPOR-VWGYHWLBSA-N 1 0 798.902 -0.655 1 0 KBAFRO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1 ZINC000095611505 562785059 /nfs/dbraw/zinc/78/50/59/562785059.db2.gz WKTYNOYIZIHAIV-VWGYHWLBSA-N 1 0 799.886 -0.390 1 0 KBAFRO CCCCCCNC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CNC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000095613131 562786080 /nfs/dbraw/zinc/78/60/80/562786080.db2.gz JAPAALWRIBXGLH-ICJJNUDESA-N 1 0 805.890 -0.879 1 0 KBAFRO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)C=CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095613293 562786241 /nfs/dbraw/zinc/78/62/41/562786241.db2.gz HIYNTZOLQGBWSI-UMUKCYKMSA-N 1 0 811.945 -0.512 1 0 KBAFRO CN(CC(N)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000095613419 562786287 /nfs/dbraw/zinc/78/62/87/562786287.db2.gz RSBNAOOCIFSYBS-FGOLHRFISA-N 1 0 545.662 -0.813 1 0 KBAFRO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000095614329 562786552 /nfs/dbraw/zinc/78/65/52/562786552.db2.gz MWKZPFQHDOBJHV-YWCOHWSJSA-N 1 0 768.606 -0.907 1 0 KBAFRO CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(C)C)ccc21 ZINC000095614395 562786580 /nfs/dbraw/zinc/78/65/80/562786580.db2.gz NGSRKCGDJJSAOO-KMZNLBRUSA-N 1 0 785.940 -0.410 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)CCC[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000095614698 562786844 /nfs/dbraw/zinc/78/68/44/562786844.db2.gz MNFJWANFERGDNQ-QKUYTOGTSA-N 1 0 752.889 -0.005 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095614820 562786908 /nfs/dbraw/zinc/78/69/08/562786908.db2.gz WRPFHWRNASXWIL-PAGGWMLNSA-N 1 0 752.918 -0.310 1 0 KBAFRO C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000096131226 562790451 /nfs/dbraw/zinc/79/04/51/562790451.db2.gz PHCCTJXHGSJHSO-YBJQOMKASA-N 1 0 730.867 -0.089 1 0 KBAFRO NC(=[NH2+])c1ccc(CNC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000096168449 562790626 /nfs/dbraw/zinc/79/06/26/562790626.db2.gz LEHTWFAAQZWNNG-SFTDATJTSA-N 1 0 527.607 -0.482 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096171994 562791213 /nfs/dbraw/zinc/79/12/13/562791213.db2.gz SPSBJUMKERTDIE-OVELHQAISA-N 1 0 715.897 -0.053 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])[C@@H](C)O ZINC000096171997 562791254 /nfs/dbraw/zinc/79/12/54/562791254.db2.gz QWPMWZOBAWZQNF-BEOMHFIQSA-N 1 0 733.912 -0.789 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096172003 562791227 /nfs/dbraw/zinc/79/12/27/562791227.db2.gz YJWUOTMTCJYVDZ-CXTJZSRYSA-N 1 0 792.939 -0.501 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])[C@@H](C)O ZINC000096172007 562791257 /nfs/dbraw/zinc/79/12/57/562791257.db2.gz HZSQLKSIUVUHOR-GBUGJBKCSA-N 1 0 745.923 -0.693 1 0 KBAFRO COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000096179069 562792726 /nfs/dbraw/zinc/79/27/26/562792726.db2.gz ALBLNOUHKYJANB-FGOLHRFISA-N 1 0 546.646 -0.468 1 0 KBAFRO COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000096179071 562792724 /nfs/dbraw/zinc/79/27/24/562792724.db2.gz ALBLNOUHKYJANB-CKBVEDSOSA-N 1 0 546.646 -0.468 1 0 KBAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000096300428 562796186 /nfs/dbraw/zinc/79/61/86/562796186.db2.gz RSZGGZUMSYSTES-HJCKZFGESA-N 1 0 813.961 -0.288 1 0 in-vivo KBAFRO CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)Nc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000096307007 562796405 /nfs/dbraw/zinc/79/64/05/562796405.db2.gz VLCDWNWGQYMGTF-GMJIUYDRSA-N 1 0 770.844 -0.498 1 0 KBAFRO CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cc(Cl)ccc2OCC(=O)N2CCOCC2)[C@H](O)[C@@H]1[NH3+] ZINC000096314039 562796476 /nfs/dbraw/zinc/79/64/76/562796476.db2.gz XUPSVPACFBGLDU-QLBZUPSYSA-N 1 0 560.999 -0.339 1 0 KBAFRO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000096318536 562796545 /nfs/dbraw/zinc/79/65/45/562796545.db2.gz MDRZLPSBYOQZRA-QORCZRPOSA-N 1 0 561.643 -0.084 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O ZINC000096901643 562797122 /nfs/dbraw/zinc/79/71/22/562797122.db2.gz GNLQCAGQAYEHAM-HVCNVCAESA-N 1 0 593.685 -0.281 1 0 in-vivo KBAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@H](CO)CCCNC(N)=[NH2+])C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000096902081 562797250 /nfs/dbraw/zinc/79/72/50/562797250.db2.gz ZRJNSRDWYFDFAT-HASRRMFUSA-N 1 0 604.749 -0.303 1 0 KBAFRO CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CCCNC(N)=[NH2+] ZINC000096902374 562797360 /nfs/dbraw/zinc/79/73/60/562797360.db2.gz KCGHIZDUEPNSKV-WSWWRLHASA-N 1 0 534.658 -0.442 1 0 KBAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000096902576 562797490 /nfs/dbraw/zinc/79/74/90/562797490.db2.gz UYMRSRTZOVHZOJ-NDBXHCKUSA-N 1 0 578.670 -0.509 1 0 KBAFRO CNC(=[NH2+])N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)OC ZINC000096902727 562797638 /nfs/dbraw/zinc/79/76/38/562797638.db2.gz ZSOUCXHBVUTCNF-CHUKRDMOSA-N 1 0 616.741 -0.294 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CNC1=O ZINC000096904316 562798255 /nfs/dbraw/zinc/79/82/55/562798255.db2.gz CBXJLTWEHFQAHO-NEWJYFPISA-N 1 0 566.659 -0.749 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCNC1=O ZINC000096904317 562798281 /nfs/dbraw/zinc/79/82/81/562798281.db2.gz PRNOHUCWOQVULV-FQUZAXHOSA-N 1 0 580.686 -0.359 1 0 KBAFRO CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(N)=O ZINC000096904354 562798304 /nfs/dbraw/zinc/79/83/04/562798304.db2.gz JRJICHIAKDIPMB-YFXPIYGVSA-N 1 0 740.928 -0.596 1 0 KBAFRO NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096904701 562798437 /nfs/dbraw/zinc/79/84/37/562798437.db2.gz LTFGRPFJZONBMT-ZJZGAYNASA-N 1 0 566.659 -0.475 1 0 KBAFRO NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096904702 562798464 /nfs/dbraw/zinc/79/84/64/562798464.db2.gz GKEIXNSUCAQJGV-ZJZGAYNASA-N 1 0 566.659 -0.475 1 0 KBAFRO NC(=O)NCCNC(=O)[C@@H]1CCCCNC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096909249 562799546 /nfs/dbraw/zinc/79/95/46/562799546.db2.gz HFWNEJXVVIVAOI-NFGXINMFSA-N 1 0 681.795 -0.993 1 0 KBAFRO NC(=O)NCCNC(=O)[C@@H]1CCCCNC(=O)NCCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096909362 562799553 /nfs/dbraw/zinc/79/95/53/562799553.db2.gz RJNKYGQNFUGCRD-BPXGVECKSA-N 1 0 695.822 -0.603 1 0 KBAFRO CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCO)C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000096930182 562803200 /nfs/dbraw/zinc/80/32/00/562803200.db2.gz RSKITCYYVVYWFL-HJOGWXRNSA-N 1 0 539.633 -0.453 1 0 KBAFRO NC(=O)NCCNC(=O)[C@@H]1CCCNC(=O)NCCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941648 562804988 /nfs/dbraw/zinc/80/49/88/562804988.db2.gz RJWBCMMUJUUQTC-NFGXINMFSA-N 1 0 681.795 -0.993 1 0 KBAFRO NC(=O)[C@@H]1CCCCNC(=O)NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941663 562805023 /nfs/dbraw/zinc/80/50/23/562805023.db2.gz GTUGLRQRPWIDLA-QORCZRPOSA-N 1 0 595.701 -0.292 1 0 KBAFRO CC(C)C[C@@H](NC(=O)[C@@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H]1CCC[NH2+]1)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)C(=O)[O-])C(C)C ZINC000098083989 562805575 /nfs/dbraw/zinc/80/55/75/562805575.db2.gz NEKQLDHWWBDTMG-ARLQZARQSA-N 1 0 746.907 -0.838 1 0 KBAFRO CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(C[C@H](N)C(=O)OC)cc1 ZINC000101805641 562812167 /nfs/dbraw/zinc/81/21/67/562812167.db2.gz KBQFZFJLFSTEOI-WLVBGCRJSA-N 1 0 613.561 -0.378 1 0 KBAFRO Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(NCCCC[NH3+])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)C[C@@H]3O)O2)c(=O)n1 ZINC000102229038 562812956 /nfs/dbraw/zinc/81/29/56/562812956.db2.gz BPAMLEWHTJPEST-SSPWMFNUSA-N 1 0 610.569 -0.986 1 0 KBAFRO CNC(=[NH2+])N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)OC ZINC000103104785 562814317 /nfs/dbraw/zinc/81/43/17/562814317.db2.gz ZSOUCXHBVUTCNF-DYNKNVAASA-N 1 0 616.741 -0.294 1 0 KBAFRO NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@]2(CCc3ccccc3C2)C(=O)N1 ZINC000103198827 562816008 /nfs/dbraw/zinc/81/60/08/562816008.db2.gz IJZIWUAJVCVWNA-WAHOFHFDSA-N 1 0 578.670 -0.549 1 0 KBAFRO NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@]2(CCc3ccccc3C2)C(=O)N1 ZINC000103244777 562819750 /nfs/dbraw/zinc/81/97/50/562819750.db2.gz IJZIWUAJVCVWNA-GBXOJDCZSA-N 1 0 578.670 -0.549 1 0 KBAFRO CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O)C(C)C ZINC000103292890 562824298 /nfs/dbraw/zinc/82/42/98/562824298.db2.gz WTYZEBAONRLEHC-JYJNAYRXSA-N 1 0 520.591 -0.666 1 0 KBAFRO CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc2c(ncn2COCCO)c(=O)[nH]1)C(C)C ZINC000103292894 562824308 /nfs/dbraw/zinc/82/43/08/562824308.db2.gz QNLAKDSBQDIJRK-MUGJNUQGSA-N 1 0 617.708 -0.869 1 0 KBAFRO NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000103297863 562824640 /nfs/dbraw/zinc/82/46/40/562824640.db2.gz JRDZZOLNACZQRJ-BIHRQFPBSA-N 1 0 550.616 -0.576 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@H]2COc3ccccc3O2)CC1 ZINC000139175990 562832392 /nfs/dbraw/zinc/83/23/92/562832392.db2.gz FVKCBESADNNACK-SFTDATJTSA-N 1 0 544.634 -0.164 1 0 KBAFRO CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NC[C@H]2COc3ccccc3O2)CC1 ZINC000139176069 562832359 /nfs/dbraw/zinc/83/23/59/562832359.db2.gz FVKCBESADNNACK-LEWJYISDSA-N 1 0 544.634 -0.164 1 0 KBAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000139306122 562832422 /nfs/dbraw/zinc/83/24/22/562832422.db2.gz LXBCTRFQRGOMSC-ASHRYJKQSA-N 1 0 590.722 -0.013 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000139384015 562832399 /nfs/dbraw/zinc/83/23/99/562832399.db2.gz NOVJRRNIFQGPCB-TVWVXWENSA-N 1 0 556.705 -0.944 1 0 KBAFRO COC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCC[C@@H](C(N)=[NH2+])[C@H]2O)C1=O ZINC000140487835 562833071 /nfs/dbraw/zinc/83/30/71/562833071.db2.gz OGPZZSRTWGPAJE-XODKDNOYSA-N 1 0 537.639 -0.145 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)CCCNC(=S)NCCC[C@@H](C(N)=O)NC1=O ZINC000150553332 562844654 /nfs/dbraw/zinc/84/46/54/562844654.db2.gz TYGXDGVBYMGILQ-KTBGKDHWSA-N 1 0 767.954 -0.870 1 0 KBAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@@H]1CSCCSC(C)(C)[C@H](C(=O)N[C@@H](CO)C(N)=O)NC(=O)C2(Cc3ccccc3C2)NC1=O ZINC000169309320 562854288 /nfs/dbraw/zinc/85/42/88/562854288.db2.gz XSDPUQAWFMPLIY-NFGXINMFSA-N 1 0 714.911 -0.277 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000169319244 562856212 /nfs/dbraw/zinc/85/62/12/562856212.db2.gz MZSDMXITFPLOAJ-USLKPVCOSA-N 1 0 737.899 -0.035 1 0 KBAFRO C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCC[C@H](NC1=O)C2=O ZINC000169320487 562856414 /nfs/dbraw/zinc/85/64/14/562856414.db2.gz MJGPBAKZBMXDRI-SOOLVBHGSA-N 1 0 716.840 -0.477 1 0 KBAFRO CC(C)(C)OC(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccn([C@@H]2O[C@H](COC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](O)[C@@H]2O)c(=O)n1 ZINC000169329242 562858449 /nfs/dbraw/zinc/85/84/49/562858449.db2.gz ITJZKZXSXOYUSO-MMHIUGCVSA-N 1 0 718.809 -0.167 1 0 KBAFRO CC(C)[C@H]([NH3+])C(=O)OCOC(=O)C1=C(CSc2nnnn2C)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 ZINC000169329511 562858554 /nfs/dbraw/zinc/85/85/54/562858554.db2.gz OMVFLWQZCFABQC-LTVCHDBBSA-N 1 0 591.672 -0.283 1 0 KBAFRO CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000169330527 562858716 /nfs/dbraw/zinc/85/87/16/562858716.db2.gz SRSCXHLIALXBMT-CQJMVLFOSA-N 1 0 622.727 -0.609 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O ZINC000169330864 562858757 /nfs/dbraw/zinc/85/87/57/562858757.db2.gz TXITYOAGVQHQKZ-IRGGMKSGSA-N 1 0 738.957 -0.755 1 0 KBAFRO COC(=O)CCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O ZINC000169330865 562858782 /nfs/dbraw/zinc/85/87/82/562858782.db2.gz IARNGNDUVMUAJH-XLIKFSOKSA-N 1 0 753.968 -0.067 1 0 KBAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O ZINC000169348379 562862212 /nfs/dbraw/zinc/86/22/12/562862212.db2.gz IOKBTENKKDRKSV-NFGXINMFSA-N 1 0 681.198 -0.201 1 0 KBAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(Cl)cc1)C(N)=O ZINC000169348380 562862216 /nfs/dbraw/zinc/86/22/16/562862216.db2.gz IOKBTENKKDRKSV-YAOOYPAMSA-N 1 0 681.198 -0.201 1 0 KBAFRO CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O ZINC000169348386 562862223 /nfs/dbraw/zinc/86/22/23/562862223.db2.gz SIBPXRLRJTXMHN-NFGXINMFSA-N 1 0 772.649 -0.250 1 0 KBAFRO CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(C)C)ccc21 ZINC000169359548 562864071 /nfs/dbraw/zinc/86/40/71/562864071.db2.gz BOYIDKNPKSQUQI-QPNZCISDSA-N 1 0 785.940 -0.410 1 0 KBAFRO NC(=[NH2+])NCCC[C@H]1NC(=O)CCCCCC(=O)N[C@@H](Cc2ccc(O)cc2)CN(CC(N)=O)C1=O ZINC000169362383 562864244 /nfs/dbraw/zinc/86/42/44/562864244.db2.gz MDZNCIDYBYKRFD-PKOBYXMFSA-N 1 0 503.604 -0.554 1 0 KBAFRO CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(C)C)ccc21 ZINC000169366434 562864506 /nfs/dbraw/zinc/86/45/06/562864506.db2.gz NGSRKCGDJJSAOO-QPNZCISDSA-N 1 0 785.940 -0.410 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc2c(c1)c1ccccc1n2CC)C(C)C ZINC000169371140 562864776 /nfs/dbraw/zinc/86/47/76/562864776.db2.gz XSFZZQIJWNNQPS-HDBMSFTQSA-N 1 0 785.940 -0.410 1 0 KBAFRO CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@H](COC(=O)c3ccccc3)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)ccc21 ZINC000169371430 562864782 /nfs/dbraw/zinc/86/47/82/562864782.db2.gz GDHKZKSYJAIPTJ-NDSFQFDTSA-N 1 0 764.833 -0.739 1 0 KBAFRO Nc1ncnc2c1ncn2[C@H]1O[C@@H](CN(CC[NH2+]CCc2ccc(Cl)cc2)CC[C@H]([NH3+])C(=O)[O-])[C@H](O)[C@@H]1O ZINC000169710192 562870514 /nfs/dbraw/zinc/87/05/14/562870514.db2.gz WWKSYRSOVZNFOY-HMDXBLRFSA-N 1 0 549.032 -0.383 1 0 KBAFRO CC(C)C[C@H](C(N)=O)C(=O)N[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000195507983 562872044 /nfs/dbraw/zinc/87/20/44/562872044.db2.gz PUKIXKLFELLPPQ-LZQXYRQZSA-N 1 0 568.675 -0.168 1 0 KBAFRO 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CC1(C)COC(CC[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)OC1 ZINC000209653002 562876966 /nfs/dbraw/zinc/87/69/66/562876966.db2.gz SLTCZUJFORUUDH-LXQRBIETSA-N 1 0 507.584 -0.626 1 0 KBAFRO CC1(C)COC(CC[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)OC1 ZINC000209653066 562876975 /nfs/dbraw/zinc/87/69/75/562876975.db2.gz SLTCZUJFORUUDH-FWIGGHQSSA-N 1 0 507.584 -0.626 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(CCCc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(N)=O ZINC000220890044 562878666 /nfs/dbraw/zinc/87/86/66/562878666.db2.gz VIVIFJSCGWLIIQ-DZUOILHNSA-N 1 0 677.807 -0.882 1 0 KBAFRO CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NC1CCCCC1 ZINC000299833829 562886312 /nfs/dbraw/zinc/88/63/12/562886312.db2.gz IUZUNEPSPYUEPD-FIRPJDEBSA-N 1 0 525.695 -0.010 1 0 KBAFRO CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)NCCc1ccccc1 ZINC000299837438 562887479 /nfs/dbraw/zinc/88/74/79/562887479.db2.gz QVAPXNRMMCBTNC-QGQQZZQASA-N 1 0 547.701 -0.100 1 0 KBAFRO CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)C1CC1)[C@@H](O)CC(=O)NCCc1ccccc1 ZINC000299837960 562887682 /nfs/dbraw/zinc/88/76/82/562887682.db2.gz SYUQTEYQHQTLNN-HCUBDLJJSA-N 1 0 609.794 -0.154 1 0 KBAFRO COC(=O)[C@@H]1CC=CCOc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1 ZINC000299846361 562889659 /nfs/dbraw/zinc/88/96/59/562889659.db2.gz QKQRMLSKTKQGST-UFYCRDLUSA-N 1 0 502.572 -0.522 1 0 KBAFRO COC(=O)[C@H]1CC=CCOc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1 ZINC000299846363 562889671 /nfs/dbraw/zinc/88/96/71/562889671.db2.gz QKQRMLSKTKQGST-ZCNNSNEGSA-N 1 0 502.572 -0.522 1 0 KBAFRO CC(=O)N[C@@H]1[C@@H]([NH3+])[C@@H](F)[C@](F)(C(=O)OCCCOC(=O)c2ccc3ccccc3c2O)O[C@H]1[C@H](O)[C@H](O)CO ZINC000299852150 562890861 /nfs/dbraw/zinc/89/08/61/562890861.db2.gz ODGDLIOMXMVFEQ-SCSGRCPHSA-N 1 0 556.515 -0.416 1 0 KBAFRO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCC[NH+]2CCN(c4ccccc4)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299854906 562891496 /nfs/dbraw/zinc/89/14/96/562891496.db2.gz APKBJUYYYJBSCQ-CMCWBKRRSA-N 1 0 525.614 -0.212 1 0 KBAFRO CC(=O)N[C@H]1Cn2nncc2CN([C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C1=O ZINC000299855887 562891788 /nfs/dbraw/zinc/89/17/88/562891788.db2.gz BVHVEJVRGYHQTC-XFTNXAEASA-N 1 0 698.789 -0.822 1 0 KBAFRO Cn1nc(CNC(=O)[C@@H]([NH3+])CCSC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)cc1C1CCC1 ZINC000299856230 562891921 /nfs/dbraw/zinc/89/19/21/562891921.db2.gz ITWNOMFUGZGKAI-PLFAMDAPSA-N 1 0 531.643 -0.204 1 0 KBAFRO CC(C)(C)c1cc(CNC(=O)[C@@H]([NH3+])CCSC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)[nH]n1 ZINC000299856884 562892024 /nfs/dbraw/zinc/89/20/24/562892024.db2.gz KPQHAEZHIHXVTG-PPZZINOQSA-N 1 0 519.632 -0.185 1 0 KBAFRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)NCc2cc(C3CCC3)n[nH]2)[C@@H](O)[C@H]1O ZINC000299859802 562892818 /nfs/dbraw/zinc/89/28/18/562892818.db2.gz YOYLKNZCYSUTTL-HMINOLKYSA-N 1 0 517.616 -0.215 1 0 KBAFRO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCN2CC[NH+](Cc4ccccc4)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299861140 562893158 /nfs/dbraw/zinc/89/31/58/562893158.db2.gz KOEBHQWXJSXWRR-CMCWBKRRSA-N 1 0 525.614 -0.607 1 0 KBAFRO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccccc4)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299861382 562893302 /nfs/dbraw/zinc/89/33/02/562893302.db2.gz KZRRJUCUDUDDFB-QPXQOZNCSA-N 1 0 511.587 -0.602 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000299862870 562893702 /nfs/dbraw/zinc/89/37/02/562893702.db2.gz KEVSBFTXSHVDRU-YNAZAZDCSA-N 1 0 704.874 -0.616 1 0 KBAFRO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000299864587 562894141 /nfs/dbraw/zinc/89/41/41/562894141.db2.gz MOFAUPUCKHPSGQ-YTZISMEFSA-N 1 0 604.753 -0.433 1 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[NH3+]C[C@H]1O[C@@H](O[C@H](c2cn(CCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O ZINC000473085581 562896993 /nfs/dbraw/zinc/89/69/93/562896993.db2.gz YHDSTBXXZLKRQU-PZTIFTQPSA-N 1 0 708.725 -0.197 1 0 KBAFRO CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3C)[C@H]1O5 ZINC000473172627 562903313 /nfs/dbraw/zinc/90/33/13/562903313.db2.gz YMRSKULEUCRZKW-WWGGZALWSA-N 1 0 659.781 -0.377 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000474609009 562905567 /nfs/dbraw/zinc/90/55/67/562905567.db2.gz NNNPJYXSWMWIIU-LROMGURASA-N 1 0 697.904 -0.462 1 0 KBAFRO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(N)=O ZINC000653740458 562910134 /nfs/dbraw/zinc/91/01/34/562910134.db2.gz PKQZWUNVYCCIES-XLIKFSOKSA-N 1 0 755.025 -0.083 1 0 KBAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccnc2)NC1=O ZINC000653803745 562913553 /nfs/dbraw/zinc/91/35/53/562913553.db2.gz TXRSKBGAQTVJJY-CRNKYVSFSA-N 1 0 659.744 -0.281 1 0 KBAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccncc2)NC1=O ZINC000653804879 562913564 /nfs/dbraw/zinc/91/35/64/562913564.db2.gz BLASFSXXJLVBGD-CRNKYVSFSA-N 1 0 659.744 -0.281 1 0 KBAFRO CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000653808316 562913734 /nfs/dbraw/zinc/91/37/34/562913734.db2.gz DXOAHXROMGLONQ-JYJNAYRXSA-N 1 0 524.648 -0.625 1 0 KBAFRO CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nccs1 ZINC000653808317 562913756 /nfs/dbraw/zinc/91/37/56/562913756.db2.gz DXOAHXROMGLONQ-PMPSAXMXSA-N 1 0 524.648 -0.625 1 0 KBAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1cc(I)c([O-])c(I)c1)C(N)=O ZINC000653870725 562916395 /nfs/dbraw/zinc/91/63/95/562916395.db2.gz LQIYBRYODRQJLK-QWRGUYRKSA-N 1 0 588.188 -0.295 1 0 KBAFRO CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC1=O ZINC000653880652 562916716 /nfs/dbraw/zinc/91/67/16/562916716.db2.gz FCMJAQWJVOXOEB-KESUXUJOSA-N 1 0 622.812 -0.982 1 0 KBAFRO [NH3+]CCNC(=O)Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)c1 ZINC000017596243 561757058 /nfs/dbraw/zinc/75/70/58/561757058.db2.gz HVJGNAHENNXYLP-QZHHGCDDSA-N 1 0 576.614 -0.020 3 0 KBAFRO Nc1nc2c(ncn2[C@@H]2O[C@H](C[NH2+]Cc3ccc(OCCCN4CCOCC4)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000073298677 562737810 /nfs/dbraw/zinc/73/78/10/562737810.db2.gz BDXOQOLFRLFTGP-ZDXOVATRSA-N 1 0 515.571 -0.788 3 0 KBAFRO Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@@H]([NH3+])Cc2ccc(C(=O)c3ccccc3)cc2)[C@@H](O)[C@H]1O ZINC000169341355 562860847 /nfs/dbraw/zinc/86/08/47/562860847.db2.gz NKLPUAPTMASLLR-ULJVLRHISA-N 1 0 517.546 -0.055 3 0 KBAFRO