smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc(N)c2nc(CN3CCSc4cc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])ccc43)cnc2n1 ZINC000001543804 561677188 /nfs/dbraw/zinc/67/71/88/561677188.db2.gz WEEYASWRWODDTJ-ZDUSSCGKSA-N -2 0 512.552 1.134 1 0 KDAFRL CCN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1Cl ZINC000001565929 561677693 /nfs/dbraw/zinc/67/76/93/561677693.db2.gz RUSBCHWNOCHWHN-ZDUSSCGKSA-N -2 0 537.364 1.965 1 0 KDAFRL O=C([O-])c1ccccc1NCC(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2c1=O ZINC000001651076 561678500 /nfs/dbraw/zinc/67/85/00/561678500.db2.gz PBXQKCPZPWVTBM-UHFFFAOYSA-N -2 0 537.510 1.776 1 0 KDAFRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]n1cnc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2c1=O ZINC000001651088 561678512 /nfs/dbraw/zinc/67/85/12/561678512.db2.gz QMLIGHXZIDCDPB-UHFFFAOYSA-N -3 0 558.550 1.835 1 0 KDAFRL CO[P@@](=O)([O-])C[C@H](NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)[O-] ZINC000003587438 561681898 /nfs/dbraw/zinc/68/18/98/561681898.db2.gz XQOHQQNCVBYDIT-INIZCTEOSA-N -2 0 514.435 1.154 1 0 KDAFRL CO[P@@](=O)([O-])C[C@@H](NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)[O-] ZINC000003587450 561681912 /nfs/dbraw/zinc/68/19/12/561681912.db2.gz XQOHQQNCVBYDIT-MRXNPFEDSA-N -2 0 514.435 1.154 1 0 KDAFRL Cn1c2cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(N)=O)ccc2[nH]1 ZINC000003587678 561681844 /nfs/dbraw/zinc/68/18/44/561681844.db2.gz KIQSTSNVCZPMCH-AWEZNQCLSA-N -2 0 536.388 1.049 1 0 KDAFRL Cn1c2cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc2nc1C(F)(F)c1nc2cc(C(N)=O)ccc2[nH]1 ZINC000003587685 561681966 /nfs/dbraw/zinc/68/19/66/561681966.db2.gz KIQSTSNVCZPMCH-CQSZACIVSA-N -2 0 536.388 1.049 1 0 KDAFRL Cn1c(Cc2nc3c([nH]2)c(F)c(F)c(F)c3F)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587886 561681907 /nfs/dbraw/zinc/68/19/07/561681907.db2.gz FRWGPQGSPMCODZ-VIFPVBQESA-N -2 0 529.343 1.958 1 0 KDAFRL Cn1c(Cc2nc3c([nH]2)c(F)c(F)c(F)c3F)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587892 561681858 /nfs/dbraw/zinc/68/18/58/561681858.db2.gz FRWGPQGSPMCODZ-SECBINFHSA-N -2 0 529.343 1.958 1 0 KDAFRL Cn1c(Cc2nc3c([nH]2)c(F)cc(F)c3F)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587896 561682127 /nfs/dbraw/zinc/68/21/27/561682127.db2.gz WNJGCPAHOSJXNM-LBPRGKRZSA-N -2 0 511.353 1.818 1 0 KDAFRL Cn1c(Cc2nc3c([nH]2)c(F)cc(F)c3F)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587903 561682089 /nfs/dbraw/zinc/68/20/89/561682089.db2.gz WNJGCPAHOSJXNM-GFCCVEGCSA-N -2 0 511.353 1.818 1 0 KDAFRL Cn1c(Cc2nc3c(cc(F)c(F)c3F)[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587911 561682124 /nfs/dbraw/zinc/68/21/24/561682124.db2.gz LONFZEHXXQEUFG-LBPRGKRZSA-N -2 0 511.353 1.818 1 0 KDAFRL Cn1c(Cc2nc3c(cc(F)c(F)c3F)[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003587918 561682072 /nfs/dbraw/zinc/68/20/72/561682072.db2.gz LONFZEHXXQEUFG-GFCCVEGCSA-N -2 0 511.353 1.818 1 0 KDAFRL Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1 ZINC000003807126 561682650 /nfs/dbraw/zinc/68/26/50/561682650.db2.gz VCYSAGXELQYIEK-YADHBBJMSA-N -3 0 581.582 1.265 1 0 KDAFRL CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000003807127 561682671 /nfs/dbraw/zinc/68/26/71/561682671.db2.gz NHKAMTWGSFOBQH-PKTZIBPZSA-N -3 0 595.609 1.655 1 0 KDAFRL Cc1cc2nc(C)[nH]c(=O)c2cc1CN(C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000003807128 561682620 /nfs/dbraw/zinc/68/26/20/561682620.db2.gz MPYXWMLJPLQQLA-YADHBBJMSA-N -3 0 595.609 1.574 1 0 KDAFRL CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1 ZINC000003916006 561684933 /nfs/dbraw/zinc/68/49/33/561684933.db2.gz ZLIAJZQKKBOFJR-WOUKDFQISA-N -4 0 648.248 1.115 1 0 in-vitro KDAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C[P@@](=O)([O-])O)cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000003916148 561685054 /nfs/dbraw/zinc/68/50/54/561685054.db2.gz LBUZYNYSEBMSDQ-VMPREFPWSA-N -2 0 737.747 1.558 1 0 KDAFRL Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000003924224 561686277 /nfs/dbraw/zinc/68/62/77/561686277.db2.gz URBJTSCAFAIVLO-FQEVSTJZSA-N -2 0 572.582 1.461 1 0 KDAFRL O=C([O-])c1cn(C2CC2)c2cc(N3CCN(CC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)[C@H](O)c6ccccc6)[C@H]5SC4)CC3)c(F)cc2c1=O ZINC000003926192 561686613 /nfs/dbraw/zinc/68/66/13/561686613.db2.gz CMIOGCSQKHQMAE-LMGPPYNSSA-N -2 0 677.711 1.768 1 0 KDAFRL C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)[C@H](C)[C@H]12 ZINC000003926200 561686680 /nfs/dbraw/zinc/68/66/80/561686680.db2.gz OTKFKEXEFQNULP-ZSCXYPBFSA-N -2 0 598.584 1.629 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-])C(N)=O ZINC000003940328 561689197 /nfs/dbraw/zinc/68/91/97/561689197.db2.gz WOILAUGNVBWUBE-MJCUULBUSA-N -2 0 552.669 1.308 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[O-] ZINC000003965850 561691553 /nfs/dbraw/zinc/69/15/53/561691553.db2.gz PUAJYWYRZTYQKS-GOTSBHOMSA-N -3 0 599.637 1.774 1 0 in-vivo KDAFRL CC(=O)N[C@@H](Cc1ccc(P(=O)([O-])[O-])c(P(=O)([O-])[O-])c1)C(=O)N[C@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21 ZINC000003976478 561691956 /nfs/dbraw/zinc/69/19/56/561691956.db2.gz SPSGYTWOIGAABK-DQEYMECFSA-N -4 0 665.617 1.982 1 0 in-vivo KDAFRL CCOC(=O)CCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005386358 561695792 /nfs/dbraw/zinc/69/57/92/561695792.db2.gz OEXBDYKMDGEONW-OALUTQOASA-N -2 0 630.659 1.358 1 0 KDAFRL CCOC(=O)CCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005386359 561695828 /nfs/dbraw/zinc/69/58/28/561695828.db2.gz OEXBDYKMDGEONW-MOPGFXCFSA-N -2 0 630.659 1.358 1 0 KDAFRL CCOC(=O)CCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005386360 561695716 /nfs/dbraw/zinc/69/57/16/561695716.db2.gz OEXBDYKMDGEONW-RBUKOAKNSA-N -2 0 630.659 1.358 1 0 KDAFRL CCOC(=O)CCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005386361 561695754 /nfs/dbraw/zinc/69/57/54/561695754.db2.gz OEXBDYKMDGEONW-RTBURBONSA-N -2 0 630.659 1.358 1 0 KDAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000005741751 561697975 /nfs/dbraw/zinc/69/79/75/561697975.db2.gz LZWQNHLDOZAEHC-FQEVSTJZSA-N -2 0 587.597 1.678 1 0 KDAFRL CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)[P@@](=O)([O-])O)[C@H](O)[C@@H]1O ZINC000008035093 561704259 /nfs/dbraw/zinc/70/42/59/561704259.db2.gz ILXFKEOLRYLPJG-GEEFMHANSA-N -3 0 719.110 1.190 1 0 KDAFRL CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C(Br)(Br)[P@@](=O)([O-])O)[C@H](O)[C@H]1O ZINC000008036039 561704997 /nfs/dbraw/zinc/70/49/97/561704997.db2.gz ILXFKEOLRYLPJG-HJUHTLPRSA-N -3 0 719.110 1.190 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000013439194 561712345 /nfs/dbraw/zinc/71/23/45/561712345.db2.gz WXVMZATZAOHPFR-AVGNSLFASA-N -2 0 509.503 1.069 1 0 KDAFRL CCO[P@](=O)([O-])CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)[O-] ZINC000013454634 561713514 /nfs/dbraw/zinc/71/35/14/561713514.db2.gz FBRKPFQSNPGVGM-MRXNPFEDSA-N -2 0 504.440 1.720 1 0 KDAFRL CCO[P@](=O)([O-])CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3c2)cc1)C(=O)[O-] ZINC000013454641 561713493 /nfs/dbraw/zinc/71/34/93/561713493.db2.gz FBRKPFQSNPGVGM-INIZCTEOSA-N -2 0 504.440 1.720 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)c1ccccc1C(=O)[O-] ZINC000013472241 561714214 /nfs/dbraw/zinc/71/42/14/561714214.db2.gz DZTQGOFBYCXZMZ-IBGZPJMESA-N -3 0 500.504 1.949 1 0 KDAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCCc1ccccc1 ZINC000013472246 561714204 /nfs/dbraw/zinc/71/42/04/561714204.db2.gz QQLVGHZRBAONMW-IBGZPJMESA-N -3 0 500.504 1.244 1 0 KDAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCc1cccc2ccccc21 ZINC000013472247 561714219 /nfs/dbraw/zinc/71/42/19/561714219.db2.gz LOIHEOLZRPECHR-NRFANRHFSA-N -3 0 522.510 1.965 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000013472258 561714201 /nfs/dbraw/zinc/71/42/01/561714201.db2.gz BBQZCVXJWAJVGR-YJBOKZPZSA-N -2 0 523.583 1.850 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)NS(C)(=O)=O ZINC000013519789 561716903 /nfs/dbraw/zinc/71/69/03/561716903.db2.gz PQXSKTVYGVEMNK-IBGZPJMESA-N -2 0 519.576 1.901 1 0 KDAFRL CNc1nc(Br)nc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@]2(COP(=O)([O-])[O-])C[C@H]12 ZINC000013528976 561717534 /nfs/dbraw/zinc/71/75/34/561717534.db2.gz LOQCGOUFFKIFMK-SMWKGLLFSA-N -4 0 514.166 1.169 1 0 KDAFRL O=C([O-])[C@H](Cc1ccccc1)C[C@H](NC(=O)N[C@@H](C[C@@H](Cc1ccccc1)C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000013529670 561717628 /nfs/dbraw/zinc/71/76/28/561717628.db2.gz SDEPYJBVWCWBDM-ZRNYENFQSA-N -4 0 500.504 1.859 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)Nc1ccccc1 ZINC000013556653 561718702 /nfs/dbraw/zinc/71/87/02/561718702.db2.gz KPXOJBBXNPBTTL-OALUTQOASA-N -3 0 507.436 1.194 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccn1 ZINC000013556662 561718697 /nfs/dbraw/zinc/71/86/97/561718697.db2.gz YRTLDEAFCNEDIY-SFTDATJTSA-N -2 0 506.496 1.448 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1cccnc1 ZINC000013556664 561718641 /nfs/dbraw/zinc/71/86/41/561718641.db2.gz GRERUUFJINNZMA-SFTDATJTSA-N -2 0 506.496 1.448 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1 ZINC000013556666 561718651 /nfs/dbraw/zinc/71/86/51/561718651.db2.gz HIOMXCQEOYHXBJ-SFTDATJTSA-N -2 0 506.496 1.448 1 0 KDAFRL COc1ccc(CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(CC(=O)[O-])cc2)NC(C)=O)cc1 ZINC000013556984 561718846 /nfs/dbraw/zinc/71/88/46/561718846.db2.gz WJXCKSNVEJATLL-VXKWHMMOSA-N -2 0 513.547 1.036 1 0 KDAFRL COc1ccc(CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(CCC(=O)[O-])cc2)NC(C)=O)cc1 ZINC000013556986 561718793 /nfs/dbraw/zinc/71/87/93/561718793.db2.gz HBNDMMKXDWLUGP-GOTSBHOMSA-N -2 0 527.574 1.426 1 0 KDAFRL Cc1cc(C)nc(O[C@H](C(=O)[O-])[C@@]2(c3ccccc3)NCC(=O)N(Cc3nnn[n-]3)c3ccccc32)n1 ZINC000013561043 561719849 /nfs/dbraw/zinc/71/98/49/561719849.db2.gz PQGJCQZVHZMJFI-RDGATRHJSA-N -2 0 500.519 1.519 1 0 KDAFRL CC(=O)N[C@@H](CSC(=O)NCc1ccc(NC(=O)SC[C@H](NC(C)=O)C(=O)[O-])cc1)C(=O)[O-] ZINC000013671449 561723608 /nfs/dbraw/zinc/72/36/08/561723608.db2.gz HVGXEYFJIOVMRK-GJZGRUSLSA-N -2 0 500.555 1.073 1 0 KDAFRL CCCCCC[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])n1cnc(NC(=O)c2ccccc2S(=O)(=O)[O-])c1 ZINC000013739982 561725833 /nfs/dbraw/zinc/72/58/33/561725833.db2.gz HIFDESOMWJIPLZ-JQHSSLGASA-N -2 0 522.580 1.940 1 0 KDAFRL CCCCCN(C)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O ZINC000013779591 561728913 /nfs/dbraw/zinc/72/89/13/561728913.db2.gz IDMMWQJRFKHRMJ-OALUTQOASA-N -3 0 515.500 1.204 1 0 KDAFRL Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1 ZINC000013821833 561732800 /nfs/dbraw/zinc/73/28/00/561732800.db2.gz UGTDJDQIIPPMJE-KRWDZBQOSA-N -2 0 502.549 1.730 1 0 KDAFRL Cc1nc2ccc(CN(CCCO)c3cnc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1 ZINC000013821852 561732768 /nfs/dbraw/zinc/73/27/68/561732768.db2.gz HFOAUPCALHUDNA-INIZCTEOSA-N -2 0 503.537 1.125 1 0 KDAFRL COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)([O-])[O-] ZINC000014210886 561737936 /nfs/dbraw/zinc/73/79/36/561737936.db2.gz XRPBBDPLUJBGJD-UHFFFAOYSA-N -2 0 532.446 1.288 1 0 investigational KDAFRL CC(=O)N[C@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000014880986 561740060 /nfs/dbraw/zinc/74/00/60/561740060.db2.gz FXUGQWABROMTDA-GAJHUEQPSA-N -3 0 619.608 1.936 1 0 in-vivo KDAFRL CC(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000014880990 561740029 /nfs/dbraw/zinc/74/00/29/561740029.db2.gz FXUGQWABROMTDA-SBUREZEXSA-N -3 0 619.608 1.936 1 0 in-vivo KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[O-] ZINC000014881273 561740042 /nfs/dbraw/zinc/74/00/42/561740042.db2.gz PUAJYWYRZTYQKS-PKTZIBPZSA-N -3 0 599.637 1.774 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc(C)cc2)no1 ZINC000014944779 561742581 /nfs/dbraw/zinc/74/25/81/561742581.db2.gz KRWYKNGWCCKFER-SFTDATJTSA-N -2 0 559.516 1.611 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccc(Cl)cc2)no1 ZINC000014944784 561742568 /nfs/dbraw/zinc/74/25/68/561742568.db2.gz VZQXIGAXDCJZAG-PMACEKPBSA-N -2 0 579.934 1.956 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2cccc(Cl)c2)no1 ZINC000014944786 561742536 /nfs/dbraw/zinc/74/25/36/561742536.db2.gz NFMCTQGKMDAJQF-PMACEKPBSA-N -2 0 579.934 1.956 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(CCc2ccccc2)no1 ZINC000014944794 561742516 /nfs/dbraw/zinc/74/25/16/561742516.db2.gz GIJAQVNGVKJURF-SFTDATJTSA-N -2 0 559.516 1.497 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(N)=O)c1nc(Cc2ccc(C(F)(F)F)cc2)no1 ZINC000014944815 561742660 /nfs/dbraw/zinc/74/26/60/561742660.db2.gz HFLXZSHQGGERJR-OALUTQOASA-N -2 0 599.459 1.931 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)cc2)no1 ZINC000014944819 561742649 /nfs/dbraw/zinc/74/26/49/561742649.db2.gz FLVMMIWHFJEILS-OALUTQOASA-N -2 0 538.881 1.682 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(F)cc2)no1 ZINC000014944820 561742773 /nfs/dbraw/zinc/74/27/73/561742773.db2.gz PHSXDWBMLSLWQF-OALUTQOASA-N -2 0 522.426 1.168 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Br)cc2)no1 ZINC000014944822 561742724 /nfs/dbraw/zinc/74/27/24/561742724.db2.gz GMGJVHCPGITVRO-OALUTQOASA-N -2 0 583.332 1.791 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1nc(Cc2ccccc2)no1 ZINC000014944824 561742700 /nfs/dbraw/zinc/74/27/00/561742700.db2.gz QORDHESRPJEYMQ-PMACEKPBSA-N -2 0 545.489 1.302 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)CCCc1ccccc1 ZINC000014947385 561744664 /nfs/dbraw/zinc/74/46/64/561744664.db2.gz OMCJYUDICKFVIV-OSIQOQRZSA-N -2 0 624.691 1.457 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[O-] ZINC000014953458 561746637 /nfs/dbraw/zinc/74/66/37/561746637.db2.gz BPBUFYVHTSCTMP-GOTSBHOMSA-N -3 0 599.637 1.529 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(/C=C/C(N)=O)c1)NS(C)(=O)=O ZINC000014954168 561746855 /nfs/dbraw/zinc/74/68/55/561746855.db2.gz FSRCMOQVSVRBJH-RPAADVPWSA-N -2 0 588.639 1.399 1 0 in-vitro KDAFRL COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(C)=O ZINC000014954226 561746841 /nfs/dbraw/zinc/74/68/41/561746841.db2.gz RQANDSXESTWXAJ-SFHVURJKSA-N -2 0 546.529 1.363 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)Nc1cccc(C(N)=O)c1 ZINC000014973032 561751688 /nfs/dbraw/zinc/75/16/88/561751688.db2.gz NIYHWGHEFQDCBV-SDHOMARFSA-N -2 0 631.623 1.465 1 0 KDAFRL Nc1nc(Cl)nc2c1ncn2[C@@H]1CC[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1 ZINC000017192568 561754283 /nfs/dbraw/zinc/75/42/83/561754283.db2.gz MYGDYHZJOGQZCS-RITPCOANSA-N -4 0 509.629 1.083 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])cc1)NS(C)(=O)=O ZINC000026184615 561772412 /nfs/dbraw/zinc/77/24/12/561772412.db2.gz PQXSKTVYGVEMNK-LJQANCHMSA-N -2 0 519.576 1.901 1 0 KDAFRL COC(=O)c1cccc(CN2CCSC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)([O-])[O-])cc3)NC(C)=O)C2=O)c1 ZINC000026189789 561773300 /nfs/dbraw/zinc/77/33/00/561773300.db2.gz NSKXUNLJOHVKGB-VXKWHMMOSA-N -2 0 579.568 1.252 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSCCN(CC(=O)c2ccc(N(C)C)cc2)C1=O ZINC000026189793 561773313 /nfs/dbraw/zinc/77/33/13/561773313.db2.gz YTEROOLBYBKODG-GOTSBHOMSA-N -2 0 592.611 1.214 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c(/C=C/C(N)=O)c1)NS(C)(=O)=O ZINC000026248851 561773707 /nfs/dbraw/zinc/77/37/07/561773707.db2.gz FSRCMOQVSVRBJH-VSFZPWCASA-N -2 0 588.639 1.399 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H]1CSCCN(Cc2ccc3c(c2Cl)OCO3)C1=O ZINC000026263365 561775897 /nfs/dbraw/zinc/77/58/97/561775897.db2.gz UVMLMIVACSMVES-OALUTQOASA-N -2 0 599.986 1.848 1 0 KDAFRL CCC(CC)OC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026269604 561776935 /nfs/dbraw/zinc/77/69/35/561776935.db2.gz OPFPCFWGSCFDAB-IBPRQYQWSA-N -2 0 641.763 1.388 1 0 KDAFRL CCCC(CCC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)C ZINC000026269637 561776958 /nfs/dbraw/zinc/77/69/58/561776958.db2.gz VZCCGVWOKWCBRR-HZLPDVBGSA-N -2 0 654.806 1.351 1 0 KDAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026273628 561777727 /nfs/dbraw/zinc/77/77/27/561777727.db2.gz UBWLOPRRHAHAEP-VNYTWHDVSA-N -2 0 569.700 1.455 1 0 KDAFRL CCC(CC)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026275585 561778201 /nfs/dbraw/zinc/77/82/01/561778201.db2.gz WWMSUBWBUOUIQP-OYSWMMLKSA-N -2 0 639.791 1.416 1 0 KDAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@@H](C(=O)N2CCCC2)[C@@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026283513 561779465 /nfs/dbraw/zinc/77/94/65/561779465.db2.gz YPVINWLPXGTOAD-ZFHDUQIYSA-N -2 0 680.844 1.694 1 0 KDAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@H](C(=O)N2CCCC2)[C@@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026283519 561779401 /nfs/dbraw/zinc/77/94/01/561779401.db2.gz YPVINWLPXGTOAD-AZQMGYJQSA-N -2 0 680.844 1.694 1 0 KDAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@@H](C(=O)N2CCCC2)[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026283525 561779406 /nfs/dbraw/zinc/77/94/06/561779406.db2.gz YPVINWLPXGTOAD-AOGDTGQESA-N -2 0 680.844 1.694 1 0 KDAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@H](C(=O)N2CCCC2)[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026283531 561779454 /nfs/dbraw/zinc/77/94/54/561779454.db2.gz YPVINWLPXGTOAD-QKYIWSEVSA-N -2 0 680.844 1.694 1 0 KDAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026287770 561780052 /nfs/dbraw/zinc/78/00/52/561780052.db2.gz JVYMGIMJTABOGF-BPBCIEFSSA-N -2 0 583.727 1.845 1 0 KDAFRL CCC(CC)NC(=O)C[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026288580 561780224 /nfs/dbraw/zinc/78/02/24/561780224.db2.gz ZJQJXSUKJLLVKD-LDVJMBRRSA-N -2 0 639.791 1.416 1 0 KDAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CC[C@@H](C(=O)N2CCCC2)[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026288705 561780152 /nfs/dbraw/zinc/78/01/52/561780152.db2.gz DSTSPNSXBAVLLD-UFCJSKGKSA-N -2 0 666.817 1.303 1 0 KDAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)N2CCCC2)[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026288709 561780154 /nfs/dbraw/zinc/78/01/54/561780154.db2.gz DSTSPNSXBAVLLD-PQFNGOATSA-N -2 0 666.817 1.303 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)Nc1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026387241 561784815 /nfs/dbraw/zinc/78/48/15/561784815.db2.gz UGCKVJVLDDLDMW-NRFANRHFSA-N -3 0 591.554 1.697 1 0 KDAFRL CC(=O)N[C@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)Nc1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026387244 561784770 /nfs/dbraw/zinc/78/47/70/561784770.db2.gz UGCKVJVLDDLDMW-OAQYLSRUSA-N -3 0 591.554 1.697 1 0 KDAFRL C[C@H](NC(=O)[C@H](C)NC(=O)c1cccc2c1Oc1c(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-])cccc1C2(C)C)C(=O)[O-] ZINC000026390933 561785765 /nfs/dbraw/zinc/78/57/65/561785765.db2.gz QHRORTXZHJRITC-VGWMRTNUSA-N -2 0 582.610 1.533 1 0 KDAFRL CCCCCCc1noc([C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(C)=O)n1 ZINC000026394296 561786525 /nfs/dbraw/zinc/78/65/25/561786525.db2.gz VPVFRGMGTCZSPD-OALUTQOASA-N -2 0 539.526 1.834 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(Cc2ccccc2)no1 ZINC000026394299 561786539 /nfs/dbraw/zinc/78/65/39/561786539.db2.gz CSVBCUDGOMFZFB-PMACEKPBSA-N -3 0 546.473 1.901 1 0 KDAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCC[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000026394917 561786691 /nfs/dbraw/zinc/78/66/91/561786691.db2.gz RDOLOJKWXAODAR-INIZCTEOSA-N -2 0 528.462 1.280 1 0 KDAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CCC[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000026394921 561786613 /nfs/dbraw/zinc/78/66/13/561786613.db2.gz RDOLOJKWXAODAR-MRXNPFEDSA-N -2 0 528.462 1.280 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)NCc1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026395578 561786768 /nfs/dbraw/zinc/78/67/68/561786768.db2.gz QMEADOAQEVGOGO-QFIPXVFZSA-N -3 0 605.581 1.375 1 0 KDAFRL CC(=O)N[C@H](Cc1ccc(OCC(=O)[O-])c(P(=O)([O-])[O-])c1)C(=O)NCc1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026395582 561786972 /nfs/dbraw/zinc/78/69/72/561786972.db2.gz QMEADOAQEVGOGO-JOCHJYFZSA-N -3 0 605.581 1.375 1 0 KDAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c3)cc21 ZINC000026397506 561787407 /nfs/dbraw/zinc/78/74/07/561787407.db2.gz LCAMXRUOUDUOPH-NRFANRHFSA-N -3 0 627.570 1.748 1 0 KDAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)Nc3cc(C(=O)[O-])cc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c3)cc21 ZINC000026397511 561787364 /nfs/dbraw/zinc/78/73/64/561787364.db2.gz LCAMXRUOUDUOPH-OAQYLSRUSA-N -3 0 627.570 1.748 1 0 KDAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](Cc3ccc(O)c(C(=O)[O-])c3)C(=O)[O-])cc21 ZINC000026397524 561787378 /nfs/dbraw/zinc/78/73/78/561787378.db2.gz BGVZDVDTSYXXCN-FQEVSTJZSA-N -2 0 556.535 1.969 1 0 KDAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](Cc3ccc(O)c(C(=O)[O-])c3)C(=O)[O-])cc21 ZINC000026397527 561787390 /nfs/dbraw/zinc/78/73/90/561787390.db2.gz BGVZDVDTSYXXCN-HXUWFJFHSA-N -2 0 556.535 1.969 1 0 KDAFRL Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](CCC(=O)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])cc21 ZINC000026398899 561787785 /nfs/dbraw/zinc/78/77/85/561787785.db2.gz UJGMQKBOOUTYBT-SFHVURJKSA-N -3 0 550.528 1.001 1 0 KDAFRL Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](CCC(=O)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])cc21 ZINC000026398902 561787778 /nfs/dbraw/zinc/78/77/78/561787778.db2.gz UJGMQKBOOUTYBT-GOSISDBHSA-N -3 0 550.528 1.001 1 0 KDAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](Cc3ccc(C(=O)[O-])c(OCC(=O)[O-])c3)C(=O)[O-])cc21 ZINC000026399236 561787951 /nfs/dbraw/zinc/78/79/51/561787951.db2.gz LGMVBXYITWNQFO-NRFANRHFSA-N -3 0 614.571 1.727 1 0 KDAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](Cc3ccc(C(=O)[O-])c(OCC(=O)[O-])c3)C(=O)[O-])cc21 ZINC000026399240 561787870 /nfs/dbraw/zinc/78/78/70/561787870.db2.gz LGMVBXYITWNQFO-OAQYLSRUSA-N -3 0 614.571 1.727 1 0 KDAFRL 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CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCCC ZINC000027703558 561878416 /nfs/dbraw/zinc/87/84/16/561878416.db2.gz GCRXLAQUDFJAHJ-PMACEKPBSA-N -3 0 565.620 1.477 1 0 KDAFRL O=C([O-])CCC(=O)N[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCc1cccc2ccccc21 ZINC000027704215 561878549 /nfs/dbraw/zinc/87/85/49/561878549.db2.gz LOIHEOLZRPECHR-OAQYLSRUSA-N -3 0 522.510 1.965 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1 ZINC000027704669 561878500 /nfs/dbraw/zinc/87/85/00/561878500.db2.gz DAFSXPLBQACSQZ-YADHBBJMSA-N -3 0 601.609 1.707 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1 ZINC000027704673 561878496 /nfs/dbraw/zinc/87/84/96/561878496.db2.gz DAFSXPLBQACSQZ-VXKWHMMOSA-N -3 0 601.609 1.707 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000027704678 561878551 /nfs/dbraw/zinc/87/85/51/561878551.db2.gz KDUPKCVMTJXLNK-RBUKOAKNSA-N -3 0 581.619 1.695 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000027704682 561878568 /nfs/dbraw/zinc/87/85/68/561878568.db2.gz KDUPKCVMTJXLNK-OALUTQOASA-N -3 0 581.619 1.695 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)[O-] ZINC000027705612 561878777 /nfs/dbraw/zinc/87/87/77/561878777.db2.gz BPBUFYVHTSCTMP-PKTZIBPZSA-N -3 0 599.637 1.529 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CCC(=O)[O-] ZINC000027705617 561878771 /nfs/dbraw/zinc/87/87/71/561878771.db2.gz LLXRKYOUMSYWFP-RPWUZVMVSA-N -3 0 629.663 1.538 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CCC(=O)[O-] ZINC000027705622 561878767 /nfs/dbraw/zinc/87/87/67/561878767.db2.gz LLXRKYOUMSYWFP-ZEQRLZLVSA-N -3 0 629.663 1.538 1 0 KDAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000027706532 561878886 /nfs/dbraw/zinc/87/88/86/561878886.db2.gz QULMYMQLPIROTD-KRWDZBQOSA-N -3 0 540.447 1.831 1 0 KDAFRL O=C([O-])CCC(=O)N[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000027706537 561878877 /nfs/dbraw/zinc/87/88/77/561878877.db2.gz QULMYMQLPIROTD-QGZVFWFLSA-N -3 0 540.447 1.831 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000027706681 561878955 /nfs/dbraw/zinc/87/89/55/561878955.db2.gz IASUXOASOPXRFL-IPMKNSEASA-N -3 0 506.552 1.828 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000027706686 561878945 /nfs/dbraw/zinc/87/89/45/561878945.db2.gz IASUXOASOPXRFL-OTWHNJEPSA-N -3 0 506.552 1.828 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)c1ccccc1C(=O)[O-] ZINC000027707343 561878980 /nfs/dbraw/zinc/87/89/80/561878980.db2.gz DZTQGOFBYCXZMZ-LJQANCHMSA-N -3 0 500.504 1.949 1 0 KDAFRL O=C([O-])CCC(=O)N[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCCc1ccccc1 ZINC000027707798 561879111 /nfs/dbraw/zinc/87/91/11/561879111.db2.gz QQLVGHZRBAONMW-LJQANCHMSA-N -3 0 500.504 1.244 1 0 KDAFRL CC(C)CNC(=O)[C@H](CCC(=O)[O-])C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)[O-] ZINC000027708080 561879098 /nfs/dbraw/zinc/87/90/98/561879098.db2.gz XXRGSFKBMOSNFU-LDVJMBRRSA-N -2 0 549.665 1.724 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000027708805 561879326 /nfs/dbraw/zinc/87/93/26/561879326.db2.gz IASUXOASOPXRFL-GBESFXJTSA-N -3 0 506.552 1.828 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000027708809 561879296 /nfs/dbraw/zinc/87/92/96/561879296.db2.gz IASUXOASOPXRFL-FHWLQOOXSA-N -3 0 506.552 1.828 1 0 KDAFRL CCCCCNC(=O)[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C ZINC000027713212 561879983 /nfs/dbraw/zinc/87/99/83/561879983.db2.gz YMXPTLJTJTZZKC-MSOLQXFVSA-N -3 0 567.592 1.305 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C ZINC000027713218 561879980 /nfs/dbraw/zinc/87/99/80/561879980.db2.gz YMXPTLJTJTZZKC-ROUUACIJSA-N -3 0 567.592 1.305 1 0 KDAFRL COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000027747253 561882997 /nfs/dbraw/zinc/88/29/97/561882997.db2.gz WPLKARNDMHOQFT-HAGHYFMRSA-N -2 0 616.709 1.329 1 0 KDAFRL CCOC(=O)CCCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027747900 561883114 /nfs/dbraw/zinc/88/31/14/561883114.db2.gz MXCXQNKTBBWOEH-PMACEKPBSA-N -2 0 644.686 1.336 1 0 KDAFRL CCOC(=O)CCCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027747909 561883029 /nfs/dbraw/zinc/88/30/29/561883029.db2.gz MXCXQNKTBBWOEH-UXHICEINSA-N -2 0 644.686 1.336 1 0 KDAFRL CCOC(=O)CCCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027747915 561883089 /nfs/dbraw/zinc/88/30/89/561883089.db2.gz MXCXQNKTBBWOEH-VQTJNVASSA-N -2 0 644.686 1.336 1 0 KDAFRL CCOC(=O)CCCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027747926 561883055 /nfs/dbraw/zinc/88/30/55/561883055.db2.gz MXCXQNKTBBWOEH-WOJBJXKFSA-N -2 0 644.686 1.336 1 0 KDAFRL CCOC(=O)CCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027749896 561883255 /nfs/dbraw/zinc/88/32/55/561883255.db2.gz KBDIYYCWZFGUMT-OALUTQOASA-N -2 0 646.727 1.111 1 0 KDAFRL CCOC(=O)CCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027749905 561883229 /nfs/dbraw/zinc/88/32/29/561883229.db2.gz KBDIYYCWZFGUMT-MOPGFXCFSA-N -2 0 646.727 1.111 1 0 KDAFRL CCOC(=O)CCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027749917 561883259 /nfs/dbraw/zinc/88/32/59/561883259.db2.gz KBDIYYCWZFGUMT-RBUKOAKNSA-N -2 0 646.727 1.111 1 0 KDAFRL CCOC(=O)CCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027749925 561883244 /nfs/dbraw/zinc/88/32/44/561883244.db2.gz KBDIYYCWZFGUMT-RTBURBONSA-N -2 0 646.727 1.111 1 0 KDAFRL Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C(=S)Nc1ccccc1 ZINC000027751905 561883355 /nfs/dbraw/zinc/88/33/55/561883355.db2.gz GKTVCSROBQMLPR-ROUUACIJSA-N -2 0 580.627 1.510 1 0 KDAFRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C(=S)Nc1ccccc1 ZINC000027751914 561883384 /nfs/dbraw/zinc/88/33/84/561883384.db2.gz GKTVCSROBQMLPR-MSOLQXFVSA-N -2 0 580.627 1.510 1 0 KDAFRL Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C(=S)Nc1ccccc1 ZINC000027751922 561883330 /nfs/dbraw/zinc/88/33/30/561883330.db2.gz GKTVCSROBQMLPR-ZWKOTPCHSA-N -2 0 580.627 1.510 1 0 KDAFRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2C(=S)Nc1ccccc1 ZINC000027751930 561883389 /nfs/dbraw/zinc/88/33/89/561883389.db2.gz GKTVCSROBQMLPR-QZTJIDSGSA-N -2 0 580.627 1.510 1 0 KDAFRL CCOC(=O)CCCCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027751949 561883336 /nfs/dbraw/zinc/88/33/36/561883336.db2.gz QIQXTRRHDRVSAM-SFTDATJTSA-N -2 0 674.781 1.891 1 0 KDAFRL CCOC(=O)CCCCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027751957 561883374 /nfs/dbraw/zinc/88/33/74/561883374.db2.gz QIQXTRRHDRVSAM-RTWAWAEBSA-N -2 0 674.781 1.891 1 0 KDAFRL CCOC(=O)CCCCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027751964 561883362 /nfs/dbraw/zinc/88/33/62/561883362.db2.gz QIQXTRRHDRVSAM-LEWJYISDSA-N -2 0 674.781 1.891 1 0 KDAFRL CCOC(=O)CCCCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027751973 561883404 /nfs/dbraw/zinc/88/34/04/561883404.db2.gz QIQXTRRHDRVSAM-NHCUHLMSSA-N -2 0 674.781 1.891 1 0 KDAFRL COC(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC(=O)[O-])NC(=O)[C@@H](CCCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000027764077 561884336 /nfs/dbraw/zinc/88/43/36/561884336.db2.gz JETOMXGPRMUIFQ-BBWFWOEESA-N -2 0 574.628 1.288 1 0 KDAFRL COC(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC(=O)[O-])NC(=O)[C@H](CCCC(=O)[O-])NC(=O)OC(C)(C)C ZINC000027764085 561884480 /nfs/dbraw/zinc/88/44/80/561884480.db2.gz JETOMXGPRMUIFQ-ULQDDVLXSA-N -2 0 574.628 1.288 1 0 KDAFRL CO[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000027767322 561884827 /nfs/dbraw/zinc/88/48/27/561884827.db2.gz QYOWBXMJCNDTJC-LWYYNNOASA-N -2 0 588.699 1.760 1 0 KDAFRL 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CCOC(=O)CCCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027846019 561885643 /nfs/dbraw/zinc/88/56/43/561885643.db2.gz KJABXDODNZKMRW-VQTJNVASSA-N -2 0 660.754 1.501 1 0 KDAFRL CCOC(=O)CCCCCCNC(=S)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027846026 561885595 /nfs/dbraw/zinc/88/55/95/561885595.db2.gz KJABXDODNZKMRW-WOJBJXKFSA-N -2 0 660.754 1.501 1 0 KDAFRL COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000027846924 561885603 /nfs/dbraw/zinc/88/56/03/561885603.db2.gz WPLKARNDMHOQFT-LWYYNNOASA-N -2 0 616.709 1.329 1 0 KDAFRL CCOC(=O)CCCCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027846982 561885579 /nfs/dbraw/zinc/88/55/79/561885579.db2.gz CPFMMFCBFMGUPJ-SFTDATJTSA-N -2 0 658.713 1.726 1 0 KDAFRL CCOC(=O)CCCCCCCNC(=O)N1c2c(=O)nc(N)[nH]c2NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 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/nfs/dbraw/zinc/89/81/26/561898126.db2.gz DXZNJDFXWCOYCU-FKEBYFGASA-N -2 0 668.691 1.893 1 0 KDAFRL CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000028019208 561898183 /nfs/dbraw/zinc/89/81/83/561898183.db2.gz DXZNJDFXWCOYCU-KGSLCBSSSA-N -2 0 668.691 1.893 1 0 KDAFRL CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000028019209 561898169 /nfs/dbraw/zinc/89/81/69/561898169.db2.gz DXZNJDFXWCOYCU-FBPBVXOASA-N -2 0 668.691 1.893 1 0 KDAFRL CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000028019213 561898181 /nfs/dbraw/zinc/89/81/81/561898181.db2.gz DXZNJDFXWCOYCU-JFYQVNSESA-N -2 0 668.691 1.893 1 0 KDAFRL CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(C(=O)[O-])c1)NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C ZINC000028019333 561898099 /nfs/dbraw/zinc/89/80/99/561898099.db2.gz ATZQIBDHQIKZIO-OALUTQOASA-N -2 0 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C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000028221849 561907412 /nfs/dbraw/zinc/90/74/12/561907412.db2.gz BQHHTEFZTPVDOK-KKBDGGKNSA-N -2 0 717.732 1.141 1 0 KDAFRL C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000028222320 561907566 /nfs/dbraw/zinc/90/75/66/561907566.db2.gz YJAGLJRDRMQRSA-KKBDGGKNSA-N -3 0 718.716 1.740 1 0 KDAFRL C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000028222485 561907549 /nfs/dbraw/zinc/90/75/49/561907549.db2.gz MCLACPFOFICPMM-HVYZTVOGSA-N -2 0 660.680 1.896 1 0 KDAFRL C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000028223037 561907569 /nfs/dbraw/zinc/90/75/69/561907569.db2.gz CCPVEZVPBZTHBW-DSUYAUPNSA-N -2 0 726.743 1.841 1 0 KDAFRL 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1 0 KDAFRL O=C([O-])[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC1(C(=O)[O-])CC1 ZINC000045348777 562661650 /nfs/dbraw/zinc/66/16/50/562661650.db2.gz VRNHYZLBDDWTFH-ZDUSSCGKSA-N -2 0 503.293 1.561 1 0 in-vitro KDAFRL CC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C(=O)NCC(=O)[O-])C1CCCCC1)[C@@H](CCC(=O)[O-])C(=O)N2 ZINC000045387502 562662414 /nfs/dbraw/zinc/66/24/14/562662414.db2.gz DOVRPZRTIMBSOG-RXVVDRJESA-N -2 0 502.524 1.422 1 0 KDAFRL CC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCC(=O)[O-])C1CCCCC1)[C@@H](CCC(=O)[O-])C(=O)N2 ZINC000045387505 562662438 /nfs/dbraw/zinc/66/24/38/562662438.db2.gz DOVRPZRTIMBSOG-GHTZIAJQSA-N -2 0 502.524 1.422 1 0 KDAFRL O=C([O-])CCCNC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-] ZINC000045390615 562662506 /nfs/dbraw/zinc/66/25/06/562662506.db2.gz MCRUGHVJVJAFST-AWEZNQCLSA-N -2 0 505.309 1.809 1 0 KDAFRL O=c1[nH]c(SCc2ccccc2Cl)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC000049021706 562663372 /nfs/dbraw/zinc/66/33/72/562663372.db2.gz SAUOHBZKGNDFHP-SDPXSBNPSA-N -2 0 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CCCC[C@H](NC(=O)/C=C(\C)c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)NCCOC(N)=O ZINC000071329393 562718862 /nfs/dbraw/zinc/71/88/62/562718862.db2.gz WIOPJZQIDLNWOZ-PRNRWCFJSA-N -2 0 566.548 1.295 1 0 KDAFRL C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCCOC(N)=O)C3)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000071330116 562719071 /nfs/dbraw/zinc/71/90/71/562719071.db2.gz RWFRVPZUGDMQKR-HHQHQPNISA-N -2 0 572.511 1.162 1 0 KDAFRL C/C(=C\C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@H](C)CCC(N)=O)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000071330193 562719117 /nfs/dbraw/zinc/71/91/17/562719117.db2.gz NKZKVUFCKPLFJA-LPCBSJRWSA-N -2 0 578.603 1.709 1 0 KDAFRL CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O ZINC000072112787 562722193 /nfs/dbraw/zinc/72/21/93/562722193.db2.gz ILXFKEOLRYLPJG-GCDPNZCJSA-N -3 0 719.110 1.190 1 0 KDAFRL CCc1nc2c(ncn2[C@H]2O[C@@H](CO[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])OCCc3c(O)c4c(c(C)c3OC)COC4=O)[C@H](O)[C@@H]2O)c(N)n1 ZINC000072122204 562724582 /nfs/dbraw/zinc/72/45/82/562724582.db2.gz HEYCUIPMGIINHR-IWMLSVQMSA-N -2 0 709.489 1.480 1 0 KDAFRL NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])c(C(F)F)c1)NC(=O)[C@H](CC(=O)[O-])NC(=O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000072129855 562726470 /nfs/dbraw/zinc/72/64/70/562726470.db2.gz XOOJVEIBTRYSKJ-HOTGVXAUSA-N -5 0 673.402 1.038 1 0 KDAFRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])NCc2ccc(C3(C(F)(F)F)N=N3)cc2)[C@@H](O)[C@H]1O ZINC000072132843 562726942 /nfs/dbraw/zinc/72/69/42/562726942.db2.gz HCXFCBAXJIPKPE-LSCFUAHRSA-N -3 0 704.345 1.349 1 0 KDAFRL CCCC[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1 ZINC000072134035 562727176 /nfs/dbraw/zinc/72/71/76/562727176.db2.gz SWMAYXKCEWCTOR-NFXXYNJZSA-N -2 0 683.699 1.760 1 0 KDAFRL O=C([O-])CC[C@@H](NC(=O)c1cccc(CN(C(=O)C(=O)[O-])c2ccc(C=C3SC(=O)NC3=O)cc2)c1)C(=O)[O-] ZINC000072142285 562729495 /nfs/dbraw/zinc/72/94/95/562729495.db2.gz JDPFSDAPCNGPLQ-LVSMMTLPSA-N -3 0 555.521 1.676 1 0 KDAFRL COc1c(C)c2c(c(O)c1C/C=C(\C)CO[P@](=O)([O-])C[P@@](=O)([O-])OC[C@H]1O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]1O)C(=O)OC2 ZINC000072190206 562732997 /nfs/dbraw/zinc/73/29/97/562732997.db2.gz MCYWJNDIVYMDSF-AWOYCZEKSA-N -2 0 685.520 1.271 1 0 in-vivo KDAFRL O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc(COc2ccc(C=C3SC(=O)NC3=O)cc2OCC(=O)[O-])cc1)C(=O)[O-] ZINC000073199045 562735932 /nfs/dbraw/zinc/73/59/32/562735932.db2.gz XNFLZPLDWFQQSC-DZGUVLCISA-N -3 0 594.576 1.649 1 0 KDAFRL COC(=O)CSC(=S)[N-]c1nnc([N-]C(=S)SCOC(C)=O)n1C(=S)SCC(=O)OC ZINC000073258787 562737178 /nfs/dbraw/zinc/73/71/78/562737178.db2.gz UVFBJHQYFXCMHA-UHFFFAOYSA-N -2 0 543.721 1.871 1 0 KDAFRL CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000073280448 562737437 /nfs/dbraw/zinc/73/74/37/562737437.db2.gz XHTBZNZDZFTLSW-ACRUOGEOSA-N -2 0 547.605 1.839 1 0 KDAFRL CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000073294659 562737628 /nfs/dbraw/zinc/73/76/28/562737628.db2.gz MKJJXVJNMMNBOB-FKBYEOEOSA-N -2 0 572.615 1.930 1 0 KDAFRL CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000073312750 562737896 /nfs/dbraw/zinc/73/78/96/562737896.db2.gz UWBRCSRKDNGXKH-ACRUOGEOSA-N -2 0 563.604 1.545 1 0 KDAFRL CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000073312751 562737878 /nfs/dbraw/zinc/73/78/78/562737878.db2.gz AXNMPMKEXPUQST-UFYCRDLUSA-N -2 0 533.578 1.449 1 0 KDAFRL CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000073315648 562738087 /nfs/dbraw/zinc/73/80/87/562738087.db2.gz GFVBWYCSKICLRP-UFYCRDLUSA-N -2 0 549.577 1.154 1 0 KDAFRL CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-] ZINC000082152274 562740063 /nfs/dbraw/zinc/74/00/63/562740063.db2.gz VFOZQDLDHYHIED-KBPBESRZSA-N -2 0 505.309 1.807 1 0 KDAFRL CC[C@@H](CSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl ZINC000084386185 562742880 /nfs/dbraw/zinc/74/28/80/562742880.db2.gz XJTHIRMZZQABBU-FPMFFAJLSA-N -2 0 610.469 1.277 1 0 KDAFRL CC[C@H](CSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl ZINC000084386186 562742901 /nfs/dbraw/zinc/74/29/01/562742901.db2.gz XJTHIRMZZQABBU-KWCYVHTRSA-N -2 0 610.469 1.277 1 0 KDAFRL CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000084403317 562742997 /nfs/dbraw/zinc/74/29/97/562742997.db2.gz XUKIKVBUXFVHNV-HJTGWPGESA-N -2 0 641.784 1.870 1 0 KDAFRL CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000084403318 562742989 /nfs/dbraw/zinc/74/29/89/562742989.db2.gz XUKIKVBUXFVHNV-NYLSWEACSA-N -2 0 641.784 1.870 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)([O-])[O-])NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084596840 562743833 /nfs/dbraw/zinc/74/38/33/562743833.db2.gz SSXRSILIIUFIKJ-XLXZRNDBSA-N -3 0 660.661 1.157 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)([O-])[O-])NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084596841 562743805 /nfs/dbraw/zinc/74/38/05/562743805.db2.gz QYSZXJDRDHKBNR-OBXRUURASA-N -3 0 674.688 1.547 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)([O-])[O-])NC(=O)Cc1cccc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084616360 562744631 /nfs/dbraw/zinc/74/46/31/562744631.db2.gz LZCXRLIESIUZOM-NUISNXNRSA-N -3 0 696.694 1.920 1 0 KDAFRL COc1ccc(CCC(=O)N[C@@H](COP(=O)([O-])[O-])C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])C(C)C)cc1OC ZINC000084616860 562744721 /nfs/dbraw/zinc/74/47/21/562744721.db2.gz JNNPOWRGJTZBMI-MGQBIDJDSA-N -3 0 720.713 1.174 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)([O-])[O-])NC(=O)C/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084617183 562744742 /nfs/dbraw/zinc/74/47/42/562744742.db2.gz JNGLLCKBGPPDNK-UFUBUQPPSA-N -3 0 672.672 1.628 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)([O-])[O-])NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084617858 562745016 /nfs/dbraw/zinc/74/50/16/562745016.db2.gz SADYPEIIXGGIJS-QFVIIZQESA-N -3 0 688.715 1.937 1 0 KDAFRL O=c1cc(-c2ccc(OS(=O)(=O)[O-])cc2)oc2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c12 ZINC000084732867 562751869 /nfs/dbraw/zinc/75/18/69/562751869.db2.gz NDADYLLWUDTEGO-UHFFFAOYSA-N -3 0 510.432 1.005 1 0 KDAFRL COc1cc(C(=O)[O-])c(N[C@H](C)CO)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489667 565125026 /nfs/dbraw/zinc/12/50/26/565125026.db2.gz HFEIHHRBGCTNEO-DKYCHXHDSA-N -2 0 689.667 1.271 1 0 biogenic,in-vitro KDAFRL CCNc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(OC)c(O)c(OCCc4ccccc4)c3O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc1C(=O)[O-] ZINC000085489716 565125115 /nfs/dbraw/zinc/12/51/15/565125115.db2.gz RTNGMNZWLOKMPY-CJLREGCHSA-N -2 0 659.641 1.910 1 0 biogenic,in-vitro KDAFRL COc1cc(C(=O)[O-])c(O)cc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OCCc3ccccc3)c2O)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489720 565124851 /nfs/dbraw/zinc/12/48/51/565124851.db2.gz NCCZAONUIKIGKJ-DKWKCZLWSA-N -2 0 632.571 1.184 1 0 biogenic,in-vitro KDAFRL COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@@]2(CCc3c(OC)c(O)c(OCCc4ccccc4)c(O)c3C(=O)OC2)[C@@H](O)[C@H](O)[C@H]1O ZINC000085489737 565125046 /nfs/dbraw/zinc/12/50/46/565125046.db2.gz ZUJKUQJWGBTGLK-CPRNXCNVSA-N -2 0 642.610 1.795 1 0 biogenic,in-vitro KDAFRL CC[C@@H](C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@H]1Oc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1O ZINC000085530865 565136392 /nfs/dbraw/zinc/13/63/92/565136392.db2.gz HGZREIFDSVLLRX-UERWWOQPSA-N -2 0 562.480 1.150 1 0 biogenic,in-vitro KDAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000085552272 574416662 /nfs/dbraw/zinc/41/66/62/574416662.db2.gz ABFZMYIIUREPLL-PTDNRCIFSA-N -2 0 625.756 1.511 1 0 endogenous,in-man KDAFRL C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000085552274 574416659 /nfs/dbraw/zinc/41/66/59/574416659.db2.gz ABFZMYIIUREPLL-ASWJIRIHSA-N -2 0 625.756 1.511 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)C[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])CC[C@@H]1O ZINC000085589405 571784856 /nfs/dbraw/zinc/78/48/56/571784856.db2.gz BVYNXGKKWADCHD-PAAIMFJUSA-N -2 0 645.816 1.886 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)C[C@@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])CC[C@@H]1O ZINC000085589411 571784836 /nfs/dbraw/zinc/78/48/36/571784836.db2.gz BVYNXGKKWADCHD-IZBZETOSSA-N -2 0 645.816 1.886 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)C[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1[C@H](O)CC[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589415 571784824 /nfs/dbraw/zinc/78/48/24/571784824.db2.gz BVYNXGKKWADCHD-RHHGHMGZSA-N -2 0 645.816 1.886 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)C[C@@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1[C@H](O)CC[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589421 571784914 /nfs/dbraw/zinc/78/49/14/571784914.db2.gz BVYNXGKKWADCHD-ZKWFGHSQSA-N -2 0 645.816 1.886 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)C/C=C1/[C@@H](O)C[C@@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C/C=C\CCCC(=O)[O-] ZINC000085589427 571784605 /nfs/dbraw/zinc/78/46/05/571784605.db2.gz QZWLKAYYUQXKSI-VNTZCYEHSA-N -2 0 643.800 1.806 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)C/C=C1/[C@@H](O)C[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C/C=C\CCCC(=O)[O-] ZINC000085589428 571784861 /nfs/dbraw/zinc/78/48/61/571784861.db2.gz QZWLKAYYUQXKSI-AGIXMPEESA-N -2 0 643.800 1.806 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)C/C=C1/[C@H](O)C[C@@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C/C=C\CCCC(=O)[O-] ZINC000085589433 571784883 /nfs/dbraw/zinc/78/48/83/571784883.db2.gz QZWLKAYYUQXKSI-JUXVXFQPSA-N -2 0 643.800 1.806 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)C/C=C1/[C@H](O)C[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H]1C/C=C\CCCC(=O)[O-] ZINC000085589438 571784917 /nfs/dbraw/zinc/78/49/17/571784917.db2.gz QZWLKAYYUQXKSI-IENAIHOUSA-N -2 0 643.800 1.806 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@H]1[C@@H](CCCCCCC(=O)[O-])[C@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000085589455 571784739 /nfs/dbraw/zinc/78/47/39/571784739.db2.gz NQVXHXBSCJHHMO-DHYSNVMISA-N -2 0 645.816 1.886 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@H]1[C@@H](CCCCCCC(=O)[O-])[C@@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000085589459 571784797 /nfs/dbraw/zinc/78/47/97/571784797.db2.gz NQVXHXBSCJHHMO-ZKJSXHFZSA-N -2 0 645.816 1.886 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@@H]1[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C[C@@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000085589463 571784780 /nfs/dbraw/zinc/78/47/80/571784780.db2.gz NQVXHXBSCJHHMO-ZIJIKQQSSA-N -2 0 645.816 1.886 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@@H]1[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C[C@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000085589468 571784829 /nfs/dbraw/zinc/78/48/29/571784829.db2.gz NQVXHXBSCJHHMO-VUDNVTMWSA-N -2 0 645.816 1.886 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000085589473 571784888 /nfs/dbraw/zinc/78/48/88/571784888.db2.gz KUKCWBNBPICNAJ-PRVQLCIYSA-N -2 0 643.800 1.662 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000085589477 571784667 /nfs/dbraw/zinc/78/46/67/571784667.db2.gz KUKCWBNBPICNAJ-NQCFAYOWSA-N -2 0 643.800 1.662 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@@H]1[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589485 571784747 /nfs/dbraw/zinc/78/47/47/571784747.db2.gz KUKCWBNBPICNAJ-RSXOEQOVSA-N -2 0 643.800 1.662 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@@H]1[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589488 571784793 /nfs/dbraw/zinc/78/47/93/571784793.db2.gz KUKCWBNBPICNAJ-ZUYHITQHSA-N -2 0 643.800 1.662 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])C(=O)C[C@@H]1SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000085589501 571784802 /nfs/dbraw/zinc/78/48/02/571784802.db2.gz XUKIKVBUXFVHNV-WLIAWPLTSA-N -2 0 641.784 1.870 1 0 endogenous,in-man KDAFRL CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])C(=O)C[C@@H]1SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000085589505 571784674 /nfs/dbraw/zinc/78/46/74/571784674.db2.gz XUKIKVBUXFVHNV-BCYPRKNASA-N -2 0 641.784 1.870 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@@H]1[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589510 571784818 /nfs/dbraw/zinc/78/48/18/571784818.db2.gz XUKIKVBUXFVHNV-MEEIIXHGSA-N -2 0 641.784 1.870 1 0 endogenous,in-man KDAFRL CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589514 571784766 /nfs/dbraw/zinc/78/47/66/571784766.db2.gz XUKIKVBUXFVHNV-AGBQSWARSA-N -2 0 641.784 1.870 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589521 571784704 /nfs/dbraw/zinc/78/47/04/571784704.db2.gz RJCPXHXLCWWGHO-DUROWHHCSA-N -2 0 641.784 1.870 1 0 endogenous,in-man KDAFRL CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000085589526 571784870 /nfs/dbraw/zinc/78/48/70/571784870.db2.gz RJCPXHXLCWWGHO-BLBMKGSMSA-N -2 0 641.784 1.870 1 0 endogenous,in-man KDAFRL CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)[O-] ZINC000095535752 562753822 /nfs/dbraw/zinc/75/38/22/562753822.db2.gz JHRSEXISQRPECO-IIZANFQQSA-N -3 0 753.850 1.873 1 0 KDAFRL CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000095536971 562754333 /nfs/dbraw/zinc/75/43/33/562754333.db2.gz BCCDKMOBPHLFBZ-XLIKFSOKSA-N -2 0 751.278 1.168 1 0 KDAFRL CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000095537480 562754391 /nfs/dbraw/zinc/75/43/91/562754391.db2.gz YLRVTSLLDHNFFK-XLIKFSOKSA-N -2 0 785.723 1.821 1 0 KDAFRL CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)[O-] ZINC000095537481 562754388 /nfs/dbraw/zinc/75/43/88/562754388.db2.gz JMLHUKGLJCEDDN-XLIKFSOKSA-N -2 0 795.729 1.277 1 0 KDAFRL Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCc3cn(CCCC(=O)N[C@@H](Cc4ccccc4)c4ccccc4)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000095538175 562754530 /nfs/dbraw/zinc/75/45/30/562754530.db2.gz BPTYAJAIOKEOCT-NKFLAPEPSA-N -2 0 789.636 1.244 1 0 KDAFRL Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OCc3cn(CCCC(=O)N[C@H](Cc4ccccc4)c4ccccc4)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000095538176 562754538 /nfs/dbraw/zinc/75/45/38/562754538.db2.gz BPTYAJAIOKEOCT-BOABRBBQSA-N -2 0 789.636 1.244 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095540457 562755771 /nfs/dbraw/zinc/75/57/71/562755771.db2.gz OOBMTKVATWETQX-HQRMYQIWSA-N -2 0 781.908 1.499 1 0 KDAFRL CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000095541395 562756069 /nfs/dbraw/zinc/75/60/69/562756069.db2.gz HYJQXLXNXHBMIO-QKUYTOGTSA-N -2 0 807.902 1.753 1 0 KDAFRL Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])CO[C@@H]3C=C[C@H](n4cnc5c4ncnc5N)C3)C2)c(=O)[nH]1 ZINC000095541525 562756175 /nfs/dbraw/zinc/75/61/75/562756175.db2.gz JZDHTPXDTPNTQI-YJNKXOJESA-N -4 0 780.418 1.433 1 0 KDAFRL Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])CO[C@@H]3C=C[C@@H](n4cnc5c4ncnc5N)C3)C2)c(=O)[nH]1 ZINC000095541526 562756150 /nfs/dbraw/zinc/75/61/50/562756150.db2.gz JZDHTPXDTPNTQI-TUVASFSCSA-N -4 0 780.418 1.433 1 0 KDAFRL Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])CO[C@H]3C=C[C@H](n4cnc5c4ncnc5N)C3)C2)c(=O)[nH]1 ZINC000095541527 562756160 /nfs/dbraw/zinc/75/61/60/562756160.db2.gz JZDHTPXDTPNTQI-XGUBFFRZSA-N -4 0 780.418 1.433 1 0 KDAFRL Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])CO[C@H]3C=C[C@@H](n4cnc5c4ncnc5N)C3)C2)c(=O)[nH]1 ZINC000095541528 562756149 /nfs/dbraw/zinc/75/61/49/562756149.db2.gz JZDHTPXDTPNTQI-KBXIAJHMSA-N -4 0 780.418 1.433 1 0 KDAFRL CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)[C@H](C)CC)C(=O)[O-] ZINC000095541984 562756454 /nfs/dbraw/zinc/75/64/54/562756454.db2.gz DQULBBLYENLSPL-CYRXGXMBSA-N -3 0 782.933 1.202 1 0 KDAFRL CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095542107 562756511 /nfs/dbraw/zinc/75/65/11/562756511.db2.gz XNJFELJOLDLUDV-DTQZHFBISA-N -2 0 805.930 1.553 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N(c1ccccc1)c1ccccc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095542199 562756580 /nfs/dbraw/zinc/75/65/80/562756580.db2.gz WFRYLVATOQJSNK-YETVUXLRSA-N -2 0 753.854 1.635 1 0 KDAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(F)(C(=O)[O-])C(=O)[O-])cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000095542408 562756725 /nfs/dbraw/zinc/75/67/25/562756725.db2.gz PQYZQUWBIUZVFZ-NSOVKSMOSA-N -3 0 763.776 1.214 1 0 KDAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(C(=O)[O-])C(=O)[O-])cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1ccc2ccccc2c1 ZINC000095542427 562756736 /nfs/dbraw/zinc/75/67/36/562756736.db2.gz LAQIGICNBGNGJD-NSOVKSMOSA-N -3 0 745.786 1.133 1 0 KDAFRL CCC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)[O-] ZINC000095542442 562756746 /nfs/dbraw/zinc/75/67/46/562756746.db2.gz WYSQHTQGHJCNQT-LITSJWCXSA-N -3 0 816.950 1.207 1 0 KDAFRL CC(C)C[C@@H](NC(=O)[C@H](O)c1cccc2ccccc21)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095542491 562756756 /nfs/dbraw/zinc/75/67/56/562756756.db2.gz OKXXIBJDLBMFLA-MIMJWPODSA-N -2 0 805.926 1.962 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](O)c1cccc2ccccc21)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095542492 562756765 /nfs/dbraw/zinc/75/67/65/562756765.db2.gz OKXXIBJDLBMFLA-TTYAEFFYSA-N -2 0 805.926 1.962 1 0 KDAFRL CC(C)C[C@@H](NC(=O)[C@@H](O)c1cccc2ccccc21)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095542493 562756760 /nfs/dbraw/zinc/75/67/60/562756760.db2.gz OKXXIBJDLBMFLA-VFTLHQARSA-N -2 0 805.926 1.962 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@@H](O)c1cccc2ccccc21)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095542494 562756747 /nfs/dbraw/zinc/75/67/47/562756747.db2.gz OKXXIBJDLBMFLA-XORWGQDPSA-N -2 0 805.926 1.962 1 0 KDAFRL COc1cc(CC(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])C(C)C)cc(OC)c1OC ZINC000095542594 562756821 /nfs/dbraw/zinc/75/68/21/562756821.db2.gz KBJBMKMQKVIWOQ-QIHXFXJQSA-N -2 0 829.945 1.344 1 0 KDAFRL COc1cc(CC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])C(C)C)cc(OC)c1OC ZINC000095542595 562756814 /nfs/dbraw/zinc/75/68/14/562756814.db2.gz KBJBMKMQKVIWOQ-RJGJRMRWSA-N -2 0 829.945 1.344 1 0 KDAFRL CCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)[C@H](C)CC)C(=O)[O-] ZINC000095542870 562756896 /nfs/dbraw/zinc/75/68/96/562756896.db2.gz SXOUAPVLCJSYMM-PTSIWXFMSA-N -3 0 796.960 1.592 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000095543015 562757023 /nfs/dbraw/zinc/75/70/23/562757023.db2.gz NIIYTMJMVQDCAJ-NELKFLMZSA-N -2 0 744.783 1.355 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095543448 562757267 /nfs/dbraw/zinc/75/72/67/562757267.db2.gz DIDFNNMIMZVNPJ-PONGSQKHSA-N -2 0 752.866 1.035 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(N)cc(C(=O)[O-])c1)C(C)C)C(=O)N[C@@H](CSc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095543696 562757435 /nfs/dbraw/zinc/75/74/35/562757435.db2.gz DFWUMZBCWONAOR-QEUNAIBPSA-N -2 0 807.927 1.671 1 0 in-vivo KDAFRL CC(C)CO[C@@H]1C[C@H]2[C@H](O)CN(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])[C@@H]2[C@@H](COC(=O)COc2ccc3ccccc3c2)O1 ZINC000095544129 562757621 /nfs/dbraw/zinc/75/76/21/562757621.db2.gz JVIWECJHSWUPTK-VYBYFOJVSA-N -2 0 749.814 1.982 1 0 KDAFRL CC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)C ZINC000095544245 562757662 /nfs/dbraw/zinc/75/76/62/562757662.db2.gz BZKXKMDRRYJXNM-SSTLMFPBSA-N -2 0 758.914 1.363 1 0 KDAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095544639 562757775 /nfs/dbraw/zinc/75/77/75/562757775.db2.gz NJCZWMGWYONMBK-DTQZHFBISA-N -2 0 805.930 1.553 1 0 KDAFRL CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000095544704 562757782 /nfs/dbraw/zinc/75/77/82/562757782.db2.gz JQXRKILDGXHWOW-JVHVIEOWSA-N -2 0 824.973 1.804 1 0 KDAFRL CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)(C)C)C(=O)[O-])C(C)C ZINC000095545704 562758193 /nfs/dbraw/zinc/75/81/93/562758193.db2.gz JALCGZQVJCGGDO-PONGSQKHSA-N -2 0 758.914 1.363 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)(C)C)C(=O)[O-] ZINC000095545719 562758213 /nfs/dbraw/zinc/75/82/13/562758213.db2.gz PZOKWCKJARSRIA-YOLJOIBXSA-N -2 0 758.914 1.363 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)(C)C)C(C)C)C(=O)[O-] ZINC000095547499 562758781 /nfs/dbraw/zinc/75/87/81/562758781.db2.gz NTQGXYSVKNOEQH-YOLJOIBXSA-N -2 0 758.914 1.363 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C1CCCCC1)C(C)C)C(=O)[O-] ZINC000095547512 562758758 /nfs/dbraw/zinc/75/87/58/562758758.db2.gz IZVTUJXRZDURJX-AKLSFAGMSA-N -2 0 784.952 1.897 1 0 KDAFRL CCSC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)[C@H](C)CC)C(=O)[O-] ZINC000095549265 562759865 /nfs/dbraw/zinc/75/98/65/562759865.db2.gz VETIUKPBHAYZDC-CYRXGXMBSA-N -3 0 815.000 1.155 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COP(=O)([O-])[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095550449 562760197 /nfs/dbraw/zinc/76/01/97/562760197.db2.gz IYFGFQHOXIFALA-XDIGFQIYSA-N -3 0 767.773 1.425 1 0 KDAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000095551837 562760505 /nfs/dbraw/zinc/76/05/05/562760505.db2.gz DCEKAJDMUXCPRY-UQPWSHDPSA-N -6 0 822.758 1.149 1 0 KDAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)c1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000095551838 562760473 /nfs/dbraw/zinc/76/04/73/562760473.db2.gz DCEKAJDMUXCPRY-CSIIBGTLSA-N -6 0 822.758 1.149 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000095558333 562762435 /nfs/dbraw/zinc/76/24/35/562762435.db2.gz OTGDHVGMARVRAY-CVUOCSEZSA-N -2 0 771.868 1.861 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCC[C@@H]1C(=O)[O-] ZINC000095558700 562762504 /nfs/dbraw/zinc/76/25/04/562762504.db2.gz AOJUJQSZJYDYET-FSJACQRISA-N -2 0 757.841 1.471 1 0 KDAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)[O-] ZINC000095559205 562762635 /nfs/dbraw/zinc/76/26/35/562762635.db2.gz ULUVQJONCWYQRU-YDPTYEFTSA-N -2 0 756.813 1.316 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000095559631 562762799 /nfs/dbraw/zinc/76/27/99/562762799.db2.gz OTGDHVGMARVRAY-QLGIUQJMSA-N -2 0 771.868 1.861 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000095559653 562762800 /nfs/dbraw/zinc/76/28/00/562762800.db2.gz OTGDHVGMARVRAY-ZRBWWFCKSA-N -2 0 771.868 1.861 1 0 KDAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC[C@H]1C(=O)[O-] ZINC000095559666 562762817 /nfs/dbraw/zinc/76/28/17/562762817.db2.gz VAAJHLVYOFOHLF-AQZFQLLWSA-N -2 0 796.878 1.952 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCC[C@H]1C(=O)[O-] ZINC000095560052 562762954 /nfs/dbraw/zinc/76/29/54/562762954.db2.gz AOJUJQSZJYDYET-LPQZNVNGSA-N -2 0 757.841 1.471 1 0 KDAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCC[C@@H]1C(=O)[O-] ZINC000095560841 562763175 /nfs/dbraw/zinc/76/31/75/562763175.db2.gz VAAJHLVYOFOHLF-UKILODGDSA-N -2 0 796.878 1.952 1 0 KDAFRL CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(C(F)(F)OP(=O)([O-])[O-])cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O ZINC000095562288 562763617 /nfs/dbraw/zinc/76/36/17/562763617.db2.gz QDODLVSRUQHQHR-MGAMHGSISA-N -2 0 772.784 1.340 1 0 KDAFRL CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(C(F)(F)OP(=O)([O-])[O-])cc2)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O ZINC000095563142 562763910 /nfs/dbraw/zinc/76/39/10/562763910.db2.gz QDODLVSRUQHQHR-HIBXFOCJSA-N -2 0 772.784 1.340 1 0 KDAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] ZINC000095563195 562763897 /nfs/dbraw/zinc/76/38/97/562763897.db2.gz SAXLZOPVDKURQL-CWXFOQKSSA-N -2 0 782.851 1.562 1 0 KDAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC[C@@H]1C(=O)[O-] ZINC000095563196 562763933 /nfs/dbraw/zinc/76/39/33/562763933.db2.gz SAXLZOPVDKURQL-CWTHLKHWSA-N -2 0 782.851 1.562 1 0 KDAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC[C@H]1C(=O)[O-] ZINC000095563197 562763896 /nfs/dbraw/zinc/76/38/96/562763896.db2.gz SAXLZOPVDKURQL-VZVQBQOTSA-N -2 0 782.851 1.562 1 0 KDAFRL CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-] ZINC000095563198 562763903 /nfs/dbraw/zinc/76/39/03/562763903.db2.gz SAXLZOPVDKURQL-KOQULBODSA-N -2 0 782.851 1.562 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] ZINC000095564309 562764247 /nfs/dbraw/zinc/76/42/47/562764247.db2.gz GSKLWDMRNBHFKX-PAQPNXMXSA-N -2 0 743.814 1.081 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC[C@@H]1C(=O)[O-] ZINC000095564310 562764273 /nfs/dbraw/zinc/76/42/73/562764273.db2.gz GSKLWDMRNBHFKX-JNRWAQIZSA-N -2 0 743.814 1.081 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC[C@H]1C(=O)[O-] ZINC000095564311 562764275 /nfs/dbraw/zinc/76/42/75/562764275.db2.gz GSKLWDMRNBHFKX-QJEGEVHRSA-N -2 0 743.814 1.081 1 0 KDAFRL CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-] ZINC000095564312 562764260 /nfs/dbraw/zinc/76/42/60/562764260.db2.gz GSKLWDMRNBHFKX-TYDLSAGMSA-N -2 0 743.814 1.081 1 0 KDAFRL Cc1ccc(S(=O)(=O)N2c3c(N)nc(N)nc3CC[C@@H]2CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)cc1 ZINC000095576620 562770709 /nfs/dbraw/zinc/77/07/09/562770709.db2.gz JMOWMSBWWOKCKJ-KNQAVFIVSA-N -2 0 611.681 1.644 1 0 KDAFRL Cc1ccc(S(=O)(=O)N2c3c(N)nc(N)nc3CC[C@H]2CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)cc1 ZINC000095576621 562770700 /nfs/dbraw/zinc/77/07/00/562770700.db2.gz JMOWMSBWWOKCKJ-UGKGYDQZSA-N -2 0 611.681 1.644 1 0 KDAFRL CCOC(=O)/C=C/[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)c1ccccc1)C(C)C ZINC000095584156 562773136 /nfs/dbraw/zinc/77/31/36/562773136.db2.gz YPVHLSJXDPMUQA-FXWAWSABSA-N -2 0 668.700 1.833 1 0 KDAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C\CO[C@@H](CO[P@@](=O)([O-])O[C@H]1O[C@H](C(N)=O)[C@H](O)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000095584241 562773206 /nfs/dbraw/zinc/77/32/06/562773206.db2.gz BZITUVHDOBTFSW-CMCUKDHMSA-N -2 0 565.553 1.302 1 0 KDAFRL CC(C)=CCC/C(C)=C/CC/C(C)=C\CO[C@H](CO[P@@](=O)([O-])O[C@H]1O[C@H](C(N)=O)[C@H](O)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000095584242 562773215 /nfs/dbraw/zinc/77/32/15/562773215.db2.gz BZITUVHDOBTFSW-DEADRPNJSA-N -2 0 565.553 1.302 1 0 KDAFRL CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@H](C)CC ZINC000095588054 562774483 /nfs/dbraw/zinc/77/44/83/562774483.db2.gz IWSSIMWXLDYURU-VMJJDUALSA-N -2 0 805.930 1.553 1 0 KDAFRL COc1cc(/C=C/C(=O)O[C@H](C(=O)[O-])[C@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)[O-])ccc1O ZINC000095589165 562774915 /nfs/dbraw/zinc/77/49/15/562774915.db2.gz RDGCNIQOPPEZSP-XETHDEAYSA-N -2 0 502.428 1.834 1 0 KDAFRL COc1cc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)[O-])ccc1O ZINC000095590767 562775356 /nfs/dbraw/zinc/77/53/56/562775356.db2.gz RDGCNIQOPPEZSP-ZYLGLYBMSA-N -2 0 502.428 1.834 1 0 KDAFRL COc1cc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)C(=O)[O-])ccc1O ZINC000095592286 562775912 /nfs/dbraw/zinc/77/59/12/562775912.db2.gz RDGCNIQOPPEZSP-PFWBFKGESA-N -2 0 502.428 1.834 1 0 KDAFRL COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)([O-])[O-] ZINC000095599470 562778145 /nfs/dbraw/zinc/77/81/45/562778145.db2.gz LIQODXNTTZAGID-ZHLQVREGSA-N -2 0 668.541 1.105 1 0 KDAFRL COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)([O-])[O-] ZINC000095599471 562778142 /nfs/dbraw/zinc/77/81/42/562778142.db2.gz LIQODXNTTZAGID-CBINWGERSA-N -2 0 668.541 1.105 1 0 KDAFRL COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)([O-])[O-] ZINC000095599472 562778090 /nfs/dbraw/zinc/77/80/90/562778090.db2.gz LIQODXNTTZAGID-RFILWGDMSA-N -2 0 668.541 1.105 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(c1ccccc1)c1ccccc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095606296 562781997 /nfs/dbraw/zinc/78/19/97/562781997.db2.gz PCYPBKCAGPQLRK-TVHKVCTBSA-N -2 0 766.893 1.425 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095606312 562782008 /nfs/dbraw/zinc/78/20/08/562782008.db2.gz RDYCCDUYPPTUMP-WDEDYMKJSA-N -2 0 780.920 1.305 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)c1ccccc1 ZINC000095606691 562782326 /nfs/dbraw/zinc/78/23/26/562782326.db2.gz NIIYTMJMVQDCAJ-OAVBJPFCSA-N -2 0 744.783 1.355 1 0 KDAFRL COC(=O)N1CCC(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C[P@@](=O)([O-])O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3ccccc3c2)CC1 ZINC000095606992 562782558 /nfs/dbraw/zinc/78/25/58/562782558.db2.gz ZZBAWCBCWCEDEZ-IHLOFXLRSA-N -2 0 767.773 1.977 1 0 KDAFRL COCCOC(=O)N1CCC(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C[P@@](=O)([O-])O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2ccc3ccccc3c2)CC1 ZINC000095606996 562782561 /nfs/dbraw/zinc/78/25/61/562782561.db2.gz AUDIQCCWEQPRPG-ZWXJPIIXSA-N -2 0 811.826 1.994 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095607051 562782621 /nfs/dbraw/zinc/78/26/21/562782621.db2.gz FKTVNFYQGFOIAF-NUKIMCBMSA-N -2 0 796.919 1.010 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)[O-] ZINC000095607052 562782622 /nfs/dbraw/zinc/78/26/22/562782622.db2.gz FKTVNFYQGFOIAF-JATYMJMFSA-N -2 0 796.919 1.010 1 0 KDAFRL CC(C)[C@H](NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)(C)C)C(=O)[O-])C(C)C ZINC000095607055 562782617 /nfs/dbraw/zinc/78/26/17/562782617.db2.gz LLQGOIRGGWJYLF-WDEDYMKJSA-N -2 0 794.947 1.695 1 0 KDAFRL C[C@H](NC(=O)OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095607417 562782813 /nfs/dbraw/zinc/78/28/13/562782813.db2.gz WSCSFYSZSCPBRU-NELKFLMZSA-N -2 0 754.815 1.069 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(N)cc(C(=O)[O-])c1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095607419 562782809 /nfs/dbraw/zinc/78/28/09/562782809.db2.gz HJXHSIMUTPLJNT-QEUNAIBPSA-N -2 0 775.860 1.121 1 0 in-vivo KDAFRL CO[C@H](C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(C)C)c1ccccc1 ZINC000095609936 562784088 /nfs/dbraw/zinc/78/40/88/562784088.db2.gz BKXPEAFVHTWYCL-HRYWCEJPSA-N -2 0 769.893 1.463 1 0 KDAFRL CO[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(C)C)c1ccccc1 ZINC000095609937 562784095 /nfs/dbraw/zinc/78/40/95/562784095.db2.gz BKXPEAFVHTWYCL-OBMDZFNGSA-N -2 0 769.893 1.463 1 0 KDAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(C(=O)[O-])C(=O)[O-])cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000095610086 562784166 /nfs/dbraw/zinc/78/41/66/562784166.db2.gz ZOJQPGFTWKKVQO-NSOVKSMOSA-N -3 0 745.786 1.133 1 0 KDAFRL CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[O-])NC(=O)OC(C)(C)C ZINC000095611062 562784772 /nfs/dbraw/zinc/78/47/72/562784772.db2.gz XTVSXYHVHUKZLP-YSLHKSLUSA-N -2 0 807.902 1.753 1 0 KDAFRL CC(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])c(OCC(=O)[O-])c1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc32)CCCCC1 ZINC000095611070 562784803 /nfs/dbraw/zinc/78/48/03/562784803.db2.gz HVGSJASWJDDARC-KYJUHHDHSA-N -2 0 761.829 1.742 1 0 KDAFRL CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000095611156 562784828 /nfs/dbraw/zinc/78/48/28/562784828.db2.gz HYJQXLXNXHBMIO-OFEGBEERSA-N -2 0 807.902 1.753 1 0 KDAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OCC(=O)[O-])c(C(=O)[O-])c2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000095611184 562784873 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CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCc1ccccc1)C(C)C)C(=O)[O-] ZINC000095614603 562786715 /nfs/dbraw/zinc/78/67/15/562786715.db2.gz ZAMMUEWTTYTLIK-DTSFCTBBSA-N -2 0 758.914 1.315 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C(Cc1ccccc1)Cc1ccccc1)C(C)C)C(=O)[O-] ZINC000095614821 562786906 /nfs/dbraw/zinc/78/69/06/562786906.db2.gz ATGQQKQFERAHRD-WXNYECDESA-N -2 0 794.947 1.647 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@H](O)c1cccc2ccccc21)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095615345 562787243 /nfs/dbraw/zinc/78/72/43/562787243.db2.gz OKXXIBJDLBMFLA-DPUVVADOSA-N -2 0 805.926 1.962 1 0 KDAFRL CC(C)C[C@H](NC(=O)[C@@H](O)c1cccc2ccccc21)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000095615346 562787266 /nfs/dbraw/zinc/78/72/66/562787266.db2.gz 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1.865 1 0 KDAFRL C[C@H](NC(=O)[C@H](Cc1ccc(C(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O ZINC000169311190 562855028 /nfs/dbraw/zinc/85/50/28/562855028.db2.gz ZNEYBUYIELVBJE-OALGXETFSA-N -3 0 688.690 1.729 1 0 KDAFRL C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(C(=O)[O-])C(=O)[O-])cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O ZINC000169311191 562855044 /nfs/dbraw/zinc/85/50/44/562855044.db2.gz FMWTVPHWGHATRP-OALGXETFSA-N -3 0 706.680 1.810 1 0 KDAFRL CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O3)c(=O)[nH]2)cc1 ZINC000169319667 562856244 /nfs/dbraw/zinc/85/62/44/562856244.db2.gz KFOQRLJVFKLMCQ-HZMVEIRTSA-N -4 0 639.388 1.268 1 0 KDAFRL CO[C@@H]1[C@H](O[P@@](C)(=O)[O-])[C@@H](CO[P@@](C)(=O)[O-])O[C@H]1n1cnc2c1nc1n(C)cnn1c2=S ZINC000169320560 562856405 /nfs/dbraw/zinc/85/64/05/562856405.db2.gz AWRHZMOWPONHJW-UORFTKCHSA-N -2 0 508.390 1.092 1 0 KDAFRL 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ZINC000169362421 562864247 /nfs/dbraw/zinc/86/42/47/562864247.db2.gz ARBDURHEPGRPSR-FEGZICPYSA-N -2 0 760.797 1.882 1 0 KDAFRL NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1 ZINC000169701540 562868101 /nfs/dbraw/zinc/86/81/01/562868101.db2.gz PZMQNEDVJSDLAW-SFTDATJTSA-N -2 0 556.959 1.999 1 0 KDAFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1 ZINC000169701546 562868094 /nfs/dbraw/zinc/86/80/94/562868094.db2.gz HXOLPPZDNXMRHR-UNMCSNQZSA-N -2 0 536.541 1.736 1 0 KDAFRL NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CCc1cc(-c2ccc(-c3ccccc3)cc2)no1 ZINC000169701548 562868098 /nfs/dbraw/zinc/86/80/98/562868098.db2.gz NZUPMMOEPOVBQE-SFTDATJTSA-N -2 0 522.514 1.346 1 0 KDAFRL CCCCC/C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000195810618 574419624 /nfs/dbraw/zinc/41/96/24/574419624.db2.gz QTOYQSMKQWCWOX-CCVVLBLYSA-N -4 0 919.778 1.581 1 0 endogenous,in-man KDAFRL Nc1nc2c(ncn2[C@@H]2C=C[C@H](OC[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O[P@](=O)([O-])CO[C@H]3C=C[C@@H](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1 ZINC000197968035 562872629 /nfs/dbraw/zinc/87/26/29/562872629.db2.gz ZAJNRRXFMKIKQV-MQYQWHSLSA-N -4 0 830.425 1.430 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-] ZINC000198204206 562872667 /nfs/dbraw/zinc/87/26/67/562872667.db2.gz ACPNTFIHYLLTHQ-QUKXJIHKSA-N -2 0 674.729 1.272 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-] ZINC000198204232 562872668 /nfs/dbraw/zinc/87/26/68/562872668.db2.gz XDTNISVZIRJASF-WGPOSJAPSA-N -2 0 739.804 1.690 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-] ZINC000198204277 562872669 /nfs/dbraw/zinc/87/26/69/562872669.db2.gz VFANYHPZKZVWGL-ISGROHLWSA-N -2 0 727.793 1.624 1 0 KDAFRL CC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-] ZINC000199604898 574419723 /nfs/dbraw/zinc/41/97/23/574419723.db2.gz GPXWBKWDXPBLKS-MPGFTVEWSA-N -4 0 907.767 1.127 1 0 endogenous,in-man KDAFRL CC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-] ZINC000199604915 574419721 /nfs/dbraw/zinc/41/97/21/574419721.db2.gz GPXWBKWDXPBLKS-LGMKBHQASA-N -4 0 907.767 1.127 1 0 endogenous,in-man KDAFRL CC(C)[C@H](NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)[O-] ZINC000204105952 562874323 /nfs/dbraw/zinc/87/43/23/562874323.db2.gz XTKUMMDOZMHSCM-DYDABGNVSA-N -2 0 751.815 1.967 1 0 KDAFRL C/C(=C\c1ccc(C2(C(F)(F)F)N=N2)cc1O)C(=O)NCCN[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000205673589 562875665 /nfs/dbraw/zinc/87/56/65/562875665.db2.gz QDPOXYYRHFMGIU-JZZLMMGGSA-N -3 0 817.461 1.075 1 0 KDAFRL CC(=O)NCCOc1cc(Br)ccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000209964585 562877000 /nfs/dbraw/zinc/87/70/00/562877000.db2.gz FMRCTZSUNALYGW-IRXDYDNUSA-N -3 0 618.438 1.326 1 0 KDAFRL Cc1ccccc1CO[P@](=O)(N[C@@H](C)C(=O)[O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O ZINC000219150849 562877985 /nfs/dbraw/zinc/87/79/85/562877985.db2.gz IYXSHANFJKDOQA-BGCVCCBSSA-N -2 0 501.404 1.037 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-] ZINC000219193855 562877984 /nfs/dbraw/zinc/87/79/84/562877984.db2.gz XDTNISVZIRJASF-JGKDXAGSSA-N -2 0 739.804 1.690 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C(\Cl)S(C)(=O)=O)CC(=O)[O-] ZINC000219194642 562877959 /nfs/dbraw/zinc/87/79/59/562877959.db2.gz IPHOHJYEJYKOEY-PANXAFENSA-N -2 0 709.174 1.839 1 0 KDAFRL CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-] ZINC000221907040 562879349 /nfs/dbraw/zinc/87/93/49/562879349.db2.gz CEFXQYILQBZDCM-JNINCFPBSA-N -2 0 718.782 1.238 1 0 KDAFRL O=C([O-])C[C@H](C(=O)[O-])N1CSC(=S)N(CCCCCCN2CN([C@H](CC(=O)[O-])C(=O)[O-])CSC2=S)C1 ZINC000253638976 562882525 /nfs/dbraw/zinc/88/25/25/562882525.db2.gz HSRYYWHFWPTGIV-ZIAGYGMSSA-N -4 0 582.748 1.504 1 0 KDAFRL CSCC[C@H](NC(=O)[C@@H](CCCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CCC(=O)[O-])CC(C)C)C(N)=O ZINC000299825147 562883490 /nfs/dbraw/zinc/88/34/90/562883490.db2.gz WUXJBLYSOQWKLU-ZTTXAYQISA-N -2 0 827.014 1.890 1 0 KDAFRL O=C([O-])c1ccc(-c2cccc(-c3ncnc4c3ncn4[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2)cc1 ZINC000299828366 562884449 /nfs/dbraw/zinc/88/44/49/562884449.db2.gz UUOGQUYTBJZJGC-KREFBHGWSA-N -3 0 528.414 1.587 1 0 KDAFRL CSCC[C@H](NC(=O)/C(=C/CCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CCC(=O)[O-])CC(C)C)C(N)=O ZINC000299828732 562884606 /nfs/dbraw/zinc/88/46/06/562884606.db2.gz SXZSFDNNBWQEHJ-HDOKPUIBSA-N -2 0 824.998 1.810 1 0 KDAFRL O=P([O-])([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N(Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@@H]1O ZINC000299831480 562885628 /nfs/dbraw/zinc/88/56/28/562885628.db2.gz BXMQTRMVBJJQCN-UMCMBGNQSA-N -4 0 687.432 1.996 1 0 KDAFRL CCCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])C[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1 ZINC000299834709 562886553 /nfs/dbraw/zinc/88/65/53/562886553.db2.gz SKNBRDIKQPUDKK-XNIJJKJLSA-N -3 0 621.439 1.154 1 0 KDAFRL CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4cc(SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(O)cc4F)c4ccccc43)CC2)nc1 ZINC000299853895 562891251 /nfs/dbraw/zinc/89/12/51/562891251.db2.gz RPQNGGOQJLHDBQ-XCZPVHLTSA-N -2 0 778.864 1.984 1 0 KDAFRL COc1ncc(-c2ccc3nc(=NC(=O)NCCN4CCOCC4)[n-]n3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000473097848 562897959 /nfs/dbraw/zinc/89/79/59/562897959.db2.gz DIJARPLLNQUOIO-UHFFFAOYSA-N -2 0 570.607 1.615 1 0 KDAFRL COc1ncc(-c2ccc3nc(=NC(=O)NCC(=O)N4CCCC4)[n-]n3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000473104201 562898147 /nfs/dbraw/zinc/89/81/47/562898147.db2.gz ORGODRQWHUVBIJ-UHFFFAOYSA-N -2 0 568.591 1.906 1 0 KDAFRL Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@H](Cc3c[nH]cn3)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c3ccccc32)cc1 ZINC000473113996 562898843 /nfs/dbraw/zinc/89/88/43/562898843.db2.gz HZMBENUCUXIBJO-FGZHOGPDSA-N -2 0 609.617 1.254 1 0 KDAFRL Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c3ccccc32)cc1 ZINC000473113999 562898847 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