smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2c(c(=O)[nH]1)-c1cc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)ccc1CC2 ZINC000003807139 561682603 /nfs/dbraw/zinc/68/26/03/561682603.db2.gz UCOXRAFKABNQQG-SFHVURJKSA-N -2 0 541.542 0.966 1 0 KCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000003807188 561682666 /nfs/dbraw/zinc/68/26/66/561682666.db2.gz OXGFNSLGEPVGBN-HNNXBMFYSA-N -2 0 525.526 0.141 1 0 KCAFRL Nc1nc(N)c2nc(CN3CCSc4cc(C(=O)N[C@@H](CCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])ccc43)cnc2n1 ZINC000003925644 561686586 /nfs/dbraw/zinc/68/65/86/561686586.db2.gz VGVSTPUFTPNBHT-HOTGVXAUSA-N -3 0 641.667 0.484 1 0 KCAFRL CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CCCc1ccccc1)C(C)C ZINC000003976004 561691974 /nfs/dbraw/zinc/69/19/74/561691974.db2.gz NHHJXCJHJPGPEF-JYEBCORGSA-N -3 0 620.656 0.008 1 0 KCAFRL CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1O[C@H](/C=C/C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000003985781 561692749 /nfs/dbraw/zinc/69/27/49/561692749.db2.gz PBMYLDOMXZAGLW-YYHBSISBSA-N -2 0 553.598 0.155 1 0 KCAFRL CN(C)c1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c(=O)c2cc1F ZINC000003988061 561693028 /nfs/dbraw/zinc/69/30/28/561693028.db2.gz BRROWKLRYCFEHH-IXYNUQLISA-N -4 0 578.272 0.169 1 0 KCAFRL O=c1c2cc(Cl)ccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000003989112 561693173 /nfs/dbraw/zinc/69/31/73/561693173.db2.gz OIBMBKVCJFCFMA-HKUMRIAESA-N -4 0 551.658 0.617 1 0 KCAFRL O=c1c2ccsc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000003989114 561693194 /nfs/dbraw/zinc/69/31/94/561693194.db2.gz UXXRWZATLYXOHX-UGKPPGOTSA-N -4 0 523.242 0.026 1 0 KCAFRL O=c1c2cc(F)ccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000003989117 561693231 /nfs/dbraw/zinc/69/32/31/561693231.db2.gz PWMTWCIWTNGYAD-HKUMRIAESA-N -4 0 535.203 0.103 1 0 KCAFRL CSc1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c(=O)c2cc1F ZINC000003989119 561693214 /nfs/dbraw/zinc/69/32/14/561693214.db2.gz PIOIJNXBHLURIU-BPGGGUHBSA-N -4 0 581.297 0.825 1 0 KCAFRL COc1cc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c(=O)c2cc1F ZINC000003989120 561693224 /nfs/dbraw/zinc/69/32/24/561693224.db2.gz ZTWLGWQROYMNDZ-RGCMKSIDSA-N -4 0 565.229 0.112 1 0 KCAFRL CC(C)C[C@@H](N[P@@](=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000004228280 560197574 /nfs/dbraw/zinc/19/75/74/560197574.db2.gz ZPHBZEQOLSRPAK-SHERONPGSA-N -2 0 543.510 0.229 1 0 in-vitro KCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000005741747 561697990 /nfs/dbraw/zinc/69/79/90/561697990.db2.gz SQZCKWVARMTPGH-GOSISDBHSA-N -2 0 559.543 0.898 1 0 KCAFRL CC(C)C[C@H](N[P@@](=O)([O-])O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000008035175 561704299 /nfs/dbraw/zinc/70/42/99/561704299.db2.gz ZPHBZEQOLSRPAK-XVOJFHBISA-N -2 0 543.510 0.229 1 0 KCAFRL CCCCCC(=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-] ZINC000008551759 574412904 /nfs/dbraw/zinc/41/29/04/574412904.db2.gz OEXFMSFODMQEPE-FCSXJNPASA-N -4 0 865.686 0.245 1 0 endogenous,in-man KCAFRL CC(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000013439191 561712318 /nfs/dbraw/zinc/71/23/18/561712318.db2.gz AOGRPVCFUNCMEO-GUBZILKMSA-N -2 0 517.429 0.678 1 0 KCAFRL CCO[P@](=O)([O-])CC[C@@H](NC(=O)c1ccc(NC[C@@H]2CNc3[nH]c(N)nc(=O)c3C2)cc1)C(=O)[O-] ZINC000013454648 561713498 /nfs/dbraw/zinc/71/34/98/561713498.db2.gz GPUSXKHIVFTONZ-MLGOLLRUSA-N -2 0 508.472 0.843 1 0 KCAFRL CCO[P@](=O)([O-])CC[C@H](NC(=O)c1ccc(NC[C@@H]2CNc3[nH]c(N)nc(=O)c3C2)cc1)C(=O)[O-] ZINC000013454654 561713647 /nfs/dbraw/zinc/71/36/47/561713647.db2.gz GPUSXKHIVFTONZ-WBMJQRKESA-N -2 0 508.472 0.843 1 0 KCAFRL Cc1ccccc1S(=O)(=O)[N-]C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(C)C ZINC000013471972 561714067 /nfs/dbraw/zinc/71/40/67/561714067.db2.gz QHZHKPFQABEQMR-LPHOPBHVSA-N -2 0 522.584 0.049 1 0 KCAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCc1ccc(O)cc1 ZINC000013472249 561714215 /nfs/dbraw/zinc/71/42/15/561714215.db2.gz HAVQXDMVUPMEBZ-SFHVURJKSA-N -3 0 502.476 0.560 1 0 KCAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000013472250 561714208 /nfs/dbraw/zinc/71/42/08/561714208.db2.gz ZENVHLQXIHFENI-KRWDZBQOSA-N -4 0 516.459 0.510 1 0 KCAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000013472251 561714209 /nfs/dbraw/zinc/71/42/09/561714209.db2.gz OAJCZNRXCXSYLO-INIZCTEOSA-N -3 0 516.459 0.540 1 0 KCAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCOc1ccccc1 ZINC000013472252 561714234 /nfs/dbraw/zinc/71/42/34/561714234.db2.gz IJZWFYRSDVILKK-SFHVURJKSA-N -3 0 502.476 0.691 1 0 KCAFRL CSCC(=O)[C@H](CC(=O)[O-])NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)nc1 ZINC000013491982 561716277 /nfs/dbraw/zinc/71/62/77/561716277.db2.gz QAQDHNYHJFERKX-HNNXBMFYSA-N -2 0 511.534 0.469 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCc1ccccc1 ZINC000013556656 561718692 /nfs/dbraw/zinc/71/86/92/561718692.db2.gz JTQCGUIZAZBEBG-PMACEKPBSA-N -3 0 521.463 0.871 1 0 KCAFRL CCCCCNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O ZINC000013779590 561728945 /nfs/dbraw/zinc/72/89/45/561728945.db2.gz OYRMAWBMLMHFBO-ROUUACIJSA-N -3 0 501.473 0.861 1 0 KCAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860209 561734514 /nfs/dbraw/zinc/73/45/14/561734514.db2.gz PEXFKSJDXSBOLP-HNNXBMFYSA-N -2 0 500.408 0.500 1 0 KCAFRL CNc1nc(Cl)nc2c1ncn2C[C@@H](COP(=O)([O-])[O-])CO[P@](=O)([O-])OP(=O)([O-])[O-] ZINC000013864023 561735229 /nfs/dbraw/zinc/73/52/29/561735229.db2.gz CXRWQFIVVVLDKW-LURJTMIESA-N -5 0 511.645 0.473 1 0 KCAFRL CNc1nc(Cl)nc2c1ncn2C[C@H](COP(=O)([O-])[O-])CO[P@](=O)([O-])OP(=O)([O-])[O-] ZINC000013864024 561735282 /nfs/dbraw/zinc/73/52/82/561735282.db2.gz CXRWQFIVVVLDKW-ZCFIWIBFSA-N -5 0 511.645 0.473 1 0 KCAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013916008 561735734 /nfs/dbraw/zinc/73/57/34/561735734.db2.gz PEXFKSJDXSBOLP-OAHLLOKOSA-N -2 0 500.408 0.500 1 0 KCAFRL 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)NCCCC(N)=O ZINC000014973024 561751784 /nfs/dbraw/zinc/75/17/84/561751784.db2.gz IXZYODXDAWPHOL-FKBYEOEOSA-N -2 0 597.606 0.109 1 0 KCAFRL 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)NCCCCCC(N)=O ZINC000014973028 561751789 /nfs/dbraw/zinc/75/17/89/561751789.db2.gz LBLQNUCIXGPSJM-HJOGWXRNSA-N -2 0 625.660 0.889 1 0 KCAFRL 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]1CCC[C@@H](C(N)=O)C1 ZINC000014973036 561751677 /nfs/dbraw/zinc/75/16/77/561751677.db2.gz IUHPBSSLJRLQRZ-VOUCERIWSA-N -2 0 637.671 0.888 1 0 KCAFRL 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]1CCC[C@@H](C(N)=O)C1 ZINC000014973040 561751756 /nfs/dbraw/zinc/75/17/56/561751756.db2.gz IUHPBSSLJRLQRZ-GPXHLONLSA-N -2 0 637.671 0.888 1 0 KCAFRL 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]1CCC[C@H](C(N)=O)C1 ZINC000014973044 561751671 /nfs/dbraw/zinc/75/16/71/561751671.db2.gz IUHPBSSLJRLQRZ-UCKGJNPHSA-N -2 0 637.671 0.888 1 0 KCAFRL 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]1CCC[C@H](C(N)=O)C1 ZINC000014973048 561751682 /nfs/dbraw/zinc/75/16/82/561751682.db2.gz IUHPBSSLJRLQRZ-OWUXGNKUSA-N -2 0 637.671 0.888 1 0 KCAFRL 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)N1CCC(C(N)=O)CC1 ZINC000014973053 561751773 /nfs/dbraw/zinc/75/17/73/561751773.db2.gz YDOORJVHESLEIT-HJOGWXRNSA-N -2 0 623.644 0.451 1 0 KCAFRL 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)N1CCC[C@@H](C(N)=O)C1 ZINC000014973057 561751767 /nfs/dbraw/zinc/75/17/67/561751767.db2.gz GGIYRRCDLOZJMY-KAMZKSLDSA-N -2 0 623.644 0.451 1 0 KCAFRL 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)N1CCC[C@H](C(N)=O)C1 ZINC000014973061 561751747 /nfs/dbraw/zinc/75/17/47/561751747.db2.gz GGIYRRCDLOZJMY-BIHRQFPBSA-N -2 0 623.644 0.451 1 0 KCAFRL 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)N1CC[C@@H](CC(N)=O)C1 ZINC000014973070 561751666 /nfs/dbraw/zinc/75/16/66/561751666.db2.gz OWRQXJNQLXXRDN-BIHRQFPBSA-N -2 0 623.644 0.451 1 0 KCAFRL 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)N1CC[C@H](CC(N)=O)C1 ZINC000014973074 561751742 /nfs/dbraw/zinc/75/17/42/561751742.db2.gz OWRQXJNQLXXRDN-KAMZKSLDSA-N -2 0 623.644 0.451 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCC1CCCCC1)C(N)=O ZINC000015291138 561752956 /nfs/dbraw/zinc/75/29/56/561752956.db2.gz MYZLOAXXVDGNMQ-FSSWDIPSSA-N -3 0 598.590 0.886 1 0 in-vitro KCAFRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)CCCC(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000024411934 561762234 /nfs/dbraw/zinc/76/22/34/561762234.db2.gz VWQBAZQMKBHYJA-QYVSTXNMSA-N -4 0 633.278 0.880 1 0 in-vitro KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CC[P@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000024964083 561762601 /nfs/dbraw/zinc/76/26/01/561762601.db2.gz BHCAHIKEPKIXJL-RHSMWYFYSA-N -4 0 618.544 0.630 1 0 in-vitro KCAFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026167996 561769517 /nfs/dbraw/zinc/76/95/17/561769517.db2.gz VXCNHQRMEWBANV-YCTJGOQLSA-N -2 0 733.775 0.797 1 0 KCAFRL CC(=O)N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026169583 561769690 /nfs/dbraw/zinc/76/96/90/561769690.db2.gz KUDJHATWNBAIID-GJZGRUSLSA-N -2 0 518.386 0.737 1 0 KCAFRL CC(=O)N[C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026169587 561769718 /nfs/dbraw/zinc/76/97/18/561769718.db2.gz KUDJHATWNBAIID-CABCVRRESA-N -2 0 518.386 0.737 1 0 KCAFRL CC(=O)N[C@@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026169592 561769719 /nfs/dbraw/zinc/76/97/19/561769719.db2.gz KUDJHATWNBAIID-LSDHHAIUSA-N -2 0 518.386 0.737 1 0 KCAFRL CC(=O)N[C@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026169597 561769774 /nfs/dbraw/zinc/76/97/74/561769774.db2.gz KUDJHATWNBAIID-HUUCEWRRSA-N -2 0 518.386 0.737 1 0 KCAFRL O=CN[C@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026169658 561769814 /nfs/dbraw/zinc/76/98/14/561769814.db2.gz RPFFTBKDWMBXKN-ZIAGYGMSSA-N -2 0 504.359 0.347 1 0 KCAFRL O=CN[C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026169663 561769765 /nfs/dbraw/zinc/76/97/65/561769765.db2.gz RPFFTBKDWMBXKN-KGLIPLIRSA-N -2 0 504.359 0.347 1 0 KCAFRL O=CN[C@@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026169668 561769753 /nfs/dbraw/zinc/76/97/53/561769753.db2.gz RPFFTBKDWMBXKN-UONOGXRCSA-N -2 0 504.359 0.347 1 0 KCAFRL O=CN[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000026169673 561769778 /nfs/dbraw/zinc/76/97/78/561769778.db2.gz RPFFTBKDWMBXKN-KBPBESRZSA-N -2 0 504.359 0.347 1 0 KCAFRL 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(=O)[O-] ZINC000026268660 561776655 /nfs/dbraw/zinc/77/66/55/561776655.db2.gz CRDIJHAZNROVAL-PONGSQKHSA-N -2 0 744.887 0.973 1 0 KCAFRL CCC(CC)NC(=O)N[C@@H]1CCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C1=O ZINC000026268669 561776667 /nfs/dbraw/zinc/77/66/67/561776667.db2.gz WPJOSDRKMMGXIN-ANULTFPQSA-N -2 0 610.709 0.031 1 0 KCAFRL CCC(CC)NC(=O)N[C@H]1CCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C1=O ZINC000026268675 561776643 /nfs/dbraw/zinc/77/66/43/561776643.db2.gz WPJOSDRKMMGXIN-TUFLPTIASA-N -2 0 610.709 0.031 1 0 KCAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@@H](C(=O)NC)[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 ZINC000026269616 561776973 /nfs/dbraw/zinc/77/69/73/561776973.db2.gz VABJEHDJUJXSOW-NBRHSQTJSA-N -2 0 640.779 0.817 1 0 KCAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@H](C(=O)NC)[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 ZINC000026269621 561776915 /nfs/dbraw/zinc/77/69/15/561776915.db2.gz VABJEHDJUJXSOW-GHIJRLNRSA-N -2 0 640.779 0.817 1 0 KCAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@@H](C(=O)NC)[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 ZINC000026269626 561777002 /nfs/dbraw/zinc/77/70/02/561777002.db2.gz VABJEHDJUJXSOW-UZCBEENBSA-N -2 0 640.779 0.817 1 0 KCAFRL CCC(CC)NC(=O)N[C@H](C(=O)N1CCC[C@H](C(=O)NC)[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 ZINC000026269632 561776912 /nfs/dbraw/zinc/77/69/12/561776912.db2.gz VABJEHDJUJXSOW-QHHCOUFXSA-N -2 0 640.779 0.817 1 0 KCAFRL CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026275591 561778119 /nfs/dbraw/zinc/77/81/19/561778119.db2.gz CCORZXPYDRTOSV-PCODUJHASA-N -2 0 543.662 0.969 1 0 KCAFRL CCC(CC)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 ZINC000026277393 561778497 /nfs/dbraw/zinc/77/84/97/561778497.db2.gz FCTDFLWGJPMSQB-CIEVZJJWSA-N -2 0 611.737 0.636 1 0 KCAFRL CCC(CC)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)C ZINC000026277399 561778531 /nfs/dbraw/zinc/77/85/31/561778531.db2.gz CGJZPYBZIFEXJA-IBPRQYQWSA-N -2 0 640.779 0.961 1 0 KCAFRL CCC(CC)NC(=O)N[C@@H]1CCCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C1=O ZINC000026281968 561779117 /nfs/dbraw/zinc/77/91/17/561779117.db2.gz MDTBEWVYKFAVOG-MLNNCEHLSA-N -2 0 624.736 0.421 1 0 KCAFRL CCC(CC)NC(=O)N[C@H]1CCCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C1=O ZINC000026281974 561779155 /nfs/dbraw/zinc/77/91/55/561779155.db2.gz MDTBEWVYKFAVOG-CMOCDZPBSA-N -2 0 624.736 0.421 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CC[P@](=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000026283415 561779409 /nfs/dbraw/zinc/77/94/09/561779409.db2.gz OXLXJCDNQPPJOQ-HOTGVXAUSA-N -4 0 620.516 0.314 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CC[P@@](=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000026283422 561779469 /nfs/dbraw/zinc/77/94/69/561779469.db2.gz OXLXJCDNQPPJOQ-CVEARBPZSA-N -4 0 620.516 0.314 1 0 KCAFRL CCC(CC)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 ZINC000026289497 561780314 /nfs/dbraw/zinc/78/03/14/561780314.db2.gz HYFSMUBVIBQRAP-CIEVZJJWSA-N -2 0 626.752 0.571 1 0 KCAFRL CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)NC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026289893 561780311 /nfs/dbraw/zinc/78/03/11/561780311.db2.gz HYARHEXGMAVBSY-RYLXDESZSA-N -2 0 600.714 0.085 1 0 KCAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)OCc2cccc(N)c2)CCCCC1)C(N)=O ZINC000026394430 561786545 /nfs/dbraw/zinc/78/65/45/561786545.db2.gz XWNQRYAPQUFUMS-VXKWHMMOSA-N -2 0 648.610 0.242 1 0 KCAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CC(C(=O)[O-])C(=O)[O-])C(=O)[O-])cc21 ZINC000026396789 561787132 /nfs/dbraw/zinc/78/71/32/561787132.db2.gz VZUGLLAFZGKIJA-INIZCTEOSA-N -3 0 522.474 0.498 1 0 KCAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CC(C(=O)[O-])C(=O)[O-])C(=O)[O-])cc21 ZINC000026396793 561787148 /nfs/dbraw/zinc/78/71/48/561787148.db2.gz VZUGLLAFZGKIJA-MRXNPFEDSA-N -3 0 522.474 0.498 1 0 KCAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000026467396 561790034 /nfs/dbraw/zinc/79/00/34/561790034.db2.gz CYYBNWSGANYTMN-HNNXBMFYSA-N -2 0 514.435 0.890 1 0 KCAFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CC[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000026467404 561790012 /nfs/dbraw/zinc/79/00/12/561790012.db2.gz CYYBNWSGANYTMN-OAHLLOKOSA-N -2 0 514.435 0.890 1 0 KCAFRL CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000026482158 581093498 /nfs/dbraw/zinc/09/34/98/581093498.db2.gz ZPHBZEQOLSRPAK-YKYXWNIRSA-N -2 0 543.510 0.229 1 0 KCAFRL CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(C)=O)O[C@@]1(C(=O)[O-])[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000026566580 561797095 /nfs/dbraw/zinc/79/70/95/561797095.db2.gz RQFJMMATUSCHTI-VYWSBYOJSA-N -3 0 518.512 0.330 1 0 KCAFRL CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)CC(=O)[O-] ZINC000026575499 561799131 /nfs/dbraw/zinc/79/91/31/561799131.db2.gz PPWCZLUVQBQMCD-WMPKNSHKSA-N -2 0 642.706 0.341 1 0 KCAFRL CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)CC(=O)[O-] ZINC000026575500 561799139 /nfs/dbraw/zinc/79/91/39/561799139.db2.gz PPWCZLUVQBQMCD-UIOOFZCWSA-N -2 0 642.706 0.341 1 0 KCAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](Cc1ccc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC ZINC000026643803 561807101 /nfs/dbraw/zinc/80/71/01/561807101.db2.gz RKSLOMOWCQYXRZ-QBVRBKIRSA-N -2 0 645.647 0.133 1 0 KCAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@H](Cc1ccc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC ZINC000026643815 561807094 /nfs/dbraw/zinc/80/70/94/561807094.db2.gz RKSLOMOWCQYXRZ-AEHXPESNSA-N -2 0 645.647 0.133 1 0 KCAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@@H](Cc1ccc(OCC(=O)[O-])cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC ZINC000026653735 561808869 /nfs/dbraw/zinc/80/88/69/561808869.db2.gz YGOUSCSMWSIYOF-AXHNFQJDSA-N -3 0 517.472 0.519 1 0 KCAFRL CCO[P@](=O)([O-])N[C@H](C(=O)N[C@H](Cc1ccc(OCC(=O)[O-])cc1)C(=O)NCC(=O)[O-])[C@@H](C)CC ZINC000026653743 561808887 /nfs/dbraw/zinc/80/88/87/561808887.db2.gz YGOUSCSMWSIYOF-CRFBAAHOSA-N -3 0 517.472 0.519 1 0 KCAFRL CC(C)C[C@H](N[P@](=O)([O-])O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000026670133 561812159 /nfs/dbraw/zinc/81/21/59/561812159.db2.gz ZPHBZEQOLSRPAK-NZVOKGDSSA-N -2 0 543.510 0.229 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(N)=O)c1cccc(NC(N)=O)c1 ZINC000026719140 561814777 /nfs/dbraw/zinc/81/47/77/561814777.db2.gz QDOUVRAKYRKUNX-OALUTQOASA-N -2 0 521.467 0.819 1 0 KCAFRL O=CN[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12 ZINC000026726310 561815902 /nfs/dbraw/zinc/81/59/02/561815902.db2.gz DKRJOVMLRGJPFU-HYBUGGRVSA-N -2 0 615.596 0.801 1 0 KCAFRL CCOC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C(CC)CC)C(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026751560 561819866 /nfs/dbraw/zinc/81/98/66/561819866.db2.gz BJSSXZUVFWOSAC-ZVVDCOBXSA-N -2 0 600.710 0.967 1 0 KCAFRL CCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)C(CC)CC)C(C)(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026751565 561819865 /nfs/dbraw/zinc/81/98/65/561819865.db2.gz NIFNUTIJWSPFNB-ZVVDCOBXSA-N -2 0 599.726 0.540 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)C(C)C)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-] ZINC000026817325 561820503 /nfs/dbraw/zinc/82/05/03/561820503.db2.gz DWXKCTUFHMDBLQ-LUVDPRQJSA-N -2 0 597.710 0.246 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)CC(C)C)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-] ZINC000026827664 561822239 /nfs/dbraw/zinc/82/22/39/561822239.db2.gz SROUWVQAIZUOMK-SQDATOHTSA-N -2 0 611.737 0.636 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-] ZINC000026834396 561823687 /nfs/dbraw/zinc/82/36/87/561823687.db2.gz WYVFDVLYCHUAJC-ALRJODRESA-N -3 0 715.738 0.665 1 0 KCAFRL Cc1nc2ccc(CN(CC(N)=O)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c3)cc2c(=O)[nH]1 ZINC000026835029 561824012 /nfs/dbraw/zinc/82/40/12/561824012.db2.gz UWRYZPNTWHJNBA-IBGZPJMESA-N -2 0 513.482 0.910 1 0 KCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](C[C@@H](F)C(=O)[O-])C(=O)[O-])cc3Br)cnc2n1 ZINC000026978801 561831109 /nfs/dbraw/zinc/83/11/09/561831109.db2.gz OWSAKHPRYKYJEF-PWSUYJOCSA-N -2 0 537.306 0.955 1 0 KCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](C[C@H](F)C(=O)[O-])C(=O)[O-])cc3Br)cnc2n1 ZINC000026978807 561831179 /nfs/dbraw/zinc/83/11/79/561831179.db2.gz OWSAKHPRYKYJEF-JQWIXIFHSA-N -2 0 537.306 0.955 1 0 KCAFRL CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)Nc1ccccc1C(=O)[C@@H](N)CCC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026986442 561831970 /nfs/dbraw/zinc/83/19/70/561831970.db2.gz GWAYXJZZVQMNOO-WBKMXMRLSA-N -2 0 565.624 0.300 1 0 KCAFRL NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)Cc1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000027084621 561836057 /nfs/dbraw/zinc/83/60/57/561836057.db2.gz FKOYIUYWMSVYKN-IRXDYDNUSA-N -5 0 657.403 0.855 1 0 KCAFRL Nc1nc2c(c(=O)[nH]1)-c1ccc(S(=O)(=O)Nc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc1CC2 ZINC000027096203 561837987 /nfs/dbraw/zinc/83/79/87/561837987.db2.gz FSHQGUZSGYQVSI-SFHVURJKSA-N -2 0 541.542 0.966 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000027106909 561840454 /nfs/dbraw/zinc/84/04/54/561840454.db2.gz PHUSUERYUUQVRN-IWZNJAMVSA-N -2 0 621.584 0.372 1 0 KCAFRL 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)CC(=O)[O-] ZINC000027109841 561841200 /nfs/dbraw/zinc/84/12/00/561841200.db2.gz QUSCQANKQSFCGJ-FWEHEUNISA-N -2 0 678.743 0.859 1 0 in-vitro KCAFRL 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)CS(=O)(=O)[O-] ZINC000027179471 561841470 /nfs/dbraw/zinc/84/14/70/561841470.db2.gz UIIZPMMYOFTHRY-FWEHEUNISA-N -2 0 714.798 0.273 1 0 KCAFRL 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)NC(=O)CCc1ccccc1)C(C)C)C(=O)[O-] ZINC000027180017 561841648 /nfs/dbraw/zinc/84/16/48/561841648.db2.gz WIAXSKZWECGXJA-HOGRAXFGSA-N -2 0 716.833 0.337 1 0 KCAFRL CC[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 ZINC000027180023 561841658 /nfs/dbraw/zinc/84/16/58/561841658.db2.gz QFCXVCSIQMITJP-IEOQJQNDSA-N -2 0 730.860 0.727 1 0 KCAFRL 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](C)Cc1ccccc1)C(C)C)C(C)C)C(=O)[O-] ZINC000027181042 561841782 /nfs/dbraw/zinc/84/17/82/561841782.db2.gz PQOWYSIMYNJTLG-QMIPHYMYSA-N -2 0 704.822 0.082 1 0 KCAFRL 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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000029323437 562013160 /nfs/dbraw/zinc/01/31/60/562013160.db2.gz PSCOCKHQPVMOFX-WZFFGLSISA-N -2 0 699.758 0.974 1 0 KCAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000029323944 562013268 /nfs/dbraw/zinc/01/32/68/562013268.db2.gz BOEQYSIWEFHEJW-WBAQKLHDSA-N -3 0 700.746 0.377 1 0 KCAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000029335102 562014200 /nfs/dbraw/zinc/01/42/00/562014200.db2.gz IFEJCOHXPPDCST-WBAQKLHDSA-N -2 0 656.737 0.678 1 0 KCAFRL O=C([O-])CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2C(=O)Nc2cc(Cl)ccc2Cl)[C@H](O)[C@@H](O)[C@H]1O)C(=O)[O-] ZINC000029340447 562015137 /nfs/dbraw/zinc/01/51/37/562015137.db2.gz JRPFJZVNEUGRLJ-HJNSSDDRSA-N -2 0 642.445 0.650 1 0 KCAFRL O=C([O-])CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2C(=O)Nc2cc(Cl)ccc2Cl)[C@H](O)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000029340450 562015120 /nfs/dbraw/zinc/01/51/20/562015120.db2.gz JRPFJZVNEUGRLJ-JLZLBWKASA-N -2 0 642.445 0.650 1 0 KCAFRL O=C([O-])CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O)C(=O)[O-] ZINC000029341962 562015339 /nfs/dbraw/zinc/01/53/39/562015339.db2.gz QLTGAJYYPPLWKP-CIPHDHMHSA-N -2 0 576.624 0.383 1 0 KCAFRL O=C([O-])CC[C@@H](NC(=O)C[C@@H]1O[C@H](CNC(=O)c2ccccc2CSc2ccccc2)[C@H](O)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000029341965 562015369 /nfs/dbraw/zinc/01/53/69/562015369.db2.gz QLTGAJYYPPLWKP-DHOAVMNKSA-N -2 0 576.624 0.383 1 0 KCAFRL CC(C)C[C@@H](N[P@](=O)([O-])O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000029342751 581093448 /nfs/dbraw/zinc/09/34/48/581093448.db2.gz ZPHBZEQOLSRPAK-AJCPOLERSA-N -2 0 543.510 0.229 1 0 KCAFRL C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N(CC(=O)[O-])CC(=O)Nc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Cl ZINC000029346017 562016240 /nfs/dbraw/zinc/01/62/40/562016240.db2.gz QBDUKMLQWUQWAY-BBRMVZONSA-N -2 0 599.018 0.601 1 0 KCAFRL CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1 ZINC000029396427 562018622 /nfs/dbraw/zinc/01/86/22/562018622.db2.gz JFQFIUWCEZBDNH-RRKCRQDMSA-N -4 0 551.127 0.347 1 0 KCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000029397823 562019069 /nfs/dbraw/zinc/01/90/69/562019069.db2.gz SQZCKWVARMTPGH-SFHVURJKSA-N -2 0 559.543 0.898 1 0 KCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000029397828 562019070 /nfs/dbraw/zinc/01/90/70/562019070.db2.gz PDQNTHNPCCERRM-KRWDZBQOSA-N -2 0 545.516 0.508 1 0 KCAFRL Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CNC(=O)c4ccccc4C(=O)[O-])C(=O)[O-])cc3)cnc2n1 ZINC000029397831 562019087 /nfs/dbraw/zinc/01/90/87/562019087.db2.gz PDQNTHNPCCERRM-QGZVFWFLSA-N -2 0 545.516 0.508 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1cccc(C(=O)[O-])c1)C(N)=O ZINC000029405958 562020642 /nfs/dbraw/zinc/02/06/42/562020642.db2.gz KVGHAEDSXVXVCI-GQAKTHPZSA-N -3 0 564.592 0.033 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029406950 562020809 /nfs/dbraw/zinc/02/08/09/562020809.db2.gz YNKIYTUQNJRWAP-HSSMHZGQSA-N -2 0 578.619 0.562 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408204 562021065 /nfs/dbraw/zinc/02/10/65/562021065.db2.gz SCCRNBMUNZWXKV-ZMKOKQNLSA-N -2 0 564.592 0.172 1 0 KCAFRL COc1ccc(CNC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(CS(=O)(=O)[O-])cc2)NC(C)=O)cc1 ZINC000029466625 562024455 /nfs/dbraw/zinc/02/44/55/562024455.db2.gz TYWSBJBADCSYNG-VXKWHMMOSA-N -2 0 549.602 0.796 1 0 KCAFRL 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/nfs/dbraw/zinc/02/65/56/562026556.db2.gz ZENZFQAEXRWVMB-SFTDATJTSA-N -2 0 542.545 0.432 1 0 KCAFRL CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000029546162 562029811 /nfs/dbraw/zinc/02/98/11/562029811.db2.gz OFEGIUHAMIWNEU-XZOQPEGZSA-N -3 0 669.688 0.865 1 0 KCAFRL CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000029546165 562029988 /nfs/dbraw/zinc/02/99/88/562029988.db2.gz OFEGIUHAMIWNEU-GOTSBHOMSA-N -3 0 669.688 0.865 1 0 KCAFRL O=C(Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O1)c1ccccc1 ZINC000029548246 562030289 /nfs/dbraw/zinc/03/02/89/562030289.db2.gz ZVPXZZWPAATWSC-YNEHKIRRSA-N -4 0 515.312 0.953 1 0 KCAFRL CSCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC1=O ZINC000029549863 562030771 /nfs/dbraw/zinc/03/07/71/562030771.db2.gz SFWYJJJJFSNJTO-DWVJAJOPSA-N -2 0 740.817 0.216 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029550504 562030932 /nfs/dbraw/zinc/03/09/32/562030932.db2.gz SCAXYVMIBHQUOB-INIZCTEOSA-N -2 0 539.553 0.165 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029550505 562030951 /nfs/dbraw/zinc/03/09/51/562030951.db2.gz SCAXYVMIBHQUOB-MRXNPFEDSA-N -2 0 539.553 0.165 1 0 KCAFRL CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(COP(=O)([O-])[O-])cc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC1=O ZINC000029551317 562031057 /nfs/dbraw/zinc/03/10/57/562031057.db2.gz SOXJVLKUYOCBDY-LNUXVGPYSA-N -2 0 736.804 0.791 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(C)CCCCCCO ZINC000029552788 562031433 /nfs/dbraw/zinc/03/14/33/562031433.db2.gz CIYDRBBPYYTJKD-PMACEKPBSA-N -3 0 545.526 0.566 1 0 KCAFRL CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029552812 562031443 /nfs/dbraw/zinc/03/14/43/562031443.db2.gz IPBOKRSYCDGGQC-MGAMHGSISA-N -2 0 740.792 0.566 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCCCCCCC(N)=O ZINC000029553120 562031416 /nfs/dbraw/zinc/03/14/16/562031416.db2.gz BWDIRNMBYWFBSR-OALUTQOASA-N -3 0 558.525 0.107 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029553190 562031567 /nfs/dbraw/zinc/03/15/67/562031567.db2.gz RNABXOKZEUNYLH-IBGZPJMESA-N -2 0 624.659 0.061 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000029553192 562031630 /nfs/dbraw/zinc/03/16/30/562031630.db2.gz RNABXOKZEUNYLH-LJQANCHMSA-N -2 0 624.659 0.061 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N(C)CCCCCCCO ZINC000029554012 562031817 /nfs/dbraw/zinc/03/18/17/562031817.db2.gz QXMXOHJCIWYRLO-SFTDATJTSA-N -3 0 559.553 0.956 1 0 KCAFRL CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)CNC(=O)[C@@H](CC(C)C)NC1=O ZINC000029555434 562032037 /nfs/dbraw/zinc/03/20/37/562032037.db2.gz UNKZBYFJQILFSD-IDFBPUONSA-N -2 0 722.777 0.653 1 0 KCAFRL CCCCCN(CCO)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O ZINC000029556802 562032347 /nfs/dbraw/zinc/03/23/47/562032347.db2.gz LRIVPYSRTBRPGG-PMACEKPBSA-N -3 0 545.526 0.566 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCCCCCCC(=O)[O-] ZINC000029558542 562032542 /nfs/dbraw/zinc/03/25/42/562032542.db2.gz CGVKJCUVCZYAJU-OALUTQOASA-N -4 0 559.509 0.706 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC1CCCCC1)C(N)=O ZINC000029563881 562033982 /nfs/dbraw/zinc/03/39/82/562033982.db2.gz MYZLOAXXVDGNMQ-FKBYEOEOSA-N -3 0 598.590 0.886 1 0 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1 0 KCAFRL COc1c(C)c2c(c(O)c1CCO[P@@](=O)([O-])OC[P@@](=O)([O-])OC[C@@H]1O[C@H](n3cnc4c3ncnc4N)[C@@H](O)[C@H]1O)C(=O)OC2 ZINC000058678376 562701538 /nfs/dbraw/zinc/70/15/38/562701538.db2.gz JOVJGNOXSXDEGH-GJDLODDASA-N -2 0 661.454 0.257 1 0 KCAFRL CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[P@](=O)([O-])O[P@](=O)([O-])OCC[C@H](C)CCC=C(C)C ZINC000058689498 562701592 /nfs/dbraw/zinc/70/15/92/562701592.db2.gz WUTCUVVGIBLPJT-XNNFIENISA-N -2 0 519.421 0.953 1 0 KCAFRL C/C(=C\C=C\C[C@H](C)[C@H](O)CC(=O)[O-])C(=O)OC[C@H]1O[C@@H](O[C@@]2(C(=O)[O-])CC(=O)Nc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000060062883 291644570 /nfs/dbraw/zinc/64/45/70/291644570.db2.gz QVSVADXXJLVZGC-KMHFHLMBSA-N -2 0 593.582 0.040 1 0 biogenic,in-vitro KCAFRL CC(C)C[C@H](N[P@@](=O)([O-])O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000064539958 562707602 /nfs/dbraw/zinc/70/76/02/562707602.db2.gz ZPHBZEQOLSRPAK-CZMALRNKSA-N -2 0 543.510 0.229 1 0 KCAFRL 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BDCYXPNCWAEGMH-AJKMGBEJSA-N -2 0 515.847 0.224 1 0 KCAFRL CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)([O-])[O-] ZINC000095557801 562762201 /nfs/dbraw/zinc/76/22/01/562762201.db2.gz VQIOLOBSXRKEAP-KIUCONSDSA-N -2 0 839.925 0.048 1 0 KCAFRL CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)([O-])[O-] ZINC000095559426 562762733 /nfs/dbraw/zinc/76/27/33/562762733.db2.gz WGXULIDEUYMONG-KIUCONSDSA-N -2 0 839.925 0.048 1 0 KCAFRL CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)NCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)([O-])[O-] ZINC000095561488 562763422 /nfs/dbraw/zinc/76/34/22/562763422.db2.gz UQVVKCSRCFXOOS-KIUCONSDSA-N -2 0 839.925 0.048 1 0 KCAFRL CSCC[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 ZINC000095561993 562763561 /nfs/dbraw/zinc/76/35/61/562763561.db2.gz OKYKJXWKNLYEBE-CPHHOOCTSA-N -2 0 790.824 0.903 1 0 KCAFRL CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(C)=O ZINC000095562782 562763810 /nfs/dbraw/zinc/76/38/10/562763810.db2.gz VQZFMRWQDVHDAR-ZTTXAYQISA-N -2 0 823.300 0.993 1 0 KCAFRL 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)CCC(=O)[O-] ZINC000095563584 562764021 /nfs/dbraw/zinc/76/40/21/562764021.db2.gz PBBLVLAYLPTYMI-KRCBVYEFSA-N -2 0 717.776 0.835 1 0 KCAFRL CNC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O ZINC000095563923 562764100 /nfs/dbraw/zinc/76/41/00/562764100.db2.gz JSKIJWBNIWDUII-XDIGFQIYSA-N -2 0 809.273 0.603 1 0 KCAFRL 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](CC(=O)[O-])NC(C)=O ZINC000095563932 562764086 /nfs/dbraw/zinc/76/40/86/562764086.db2.gz RRLFVWAAZVTYCH-ALJNDBQTSA-N -2 0 813.865 0.431 1 0 KCAFRL 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](CC(=O)[O-])NC(C)=O ZINC000095564286 562764261 /nfs/dbraw/zinc/76/42/61/562764261.db2.gz RRLFVWAAZVTYCH-LJADHVKFSA-N -2 0 813.865 0.431 1 0 KCAFRL CSCC[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 ZINC000095564394 562764305 /nfs/dbraw/zinc/76/43/05/562764305.db2.gz OKYKJXWKNLYEBE-DKLFHUDLSA-N -2 0 790.824 0.903 1 0 KCAFRL CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000095565411 562764660 /nfs/dbraw/zinc/76/46/60/562764660.db2.gz MAOIOOBWDWIHAO-VPMQLGLMSA-N -2 0 562.527 0.816 1 0 KCAFRL CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)C(F)(F)F ZINC000095565518 562764628 /nfs/dbraw/zinc/76/46/28/562764628.db2.gz RFFLKYMPEXAZRV-DZQZDKHXSA-N -2 0 750.769 0.004 1 0 KCAFRL O=C(CCCc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-])N1CCc2c(ccc(OS(=O)(=O)[O-])c2OS(=O)(=O)[O-])C1 ZINC000095565798 562764695 /nfs/dbraw/zinc/76/46/95/562764695.db2.gz AVZGDCAAMGPOGY-UHFFFAOYSA-N -4 0 663.635 0.321 1 0 KCAFRL CC(=O)N(C[C@@H]1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000095573591 562769713 /nfs/dbraw/zinc/76/97/13/562769713.db2.gz RLSFCZKHGJOKFZ-RDJZCZTQSA-N -2 0 513.511 0.020 1 0 KCAFRL CC(=O)N(C[C@H]1CCc2nc(N)nc(N)c2N1C=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000095573592 562769710 /nfs/dbraw/zinc/76/97/10/562769710.db2.gz RLSFCZKHGJOKFZ-WBVHZDCISA-N -2 0 513.511 0.020 1 0 KCAFRL CC[C@@H](C)[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(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000095588099 562774558 /nfs/dbraw/zinc/77/45/58/562774558.db2.gz KHMQPGPRBHBLFD-FKOQGWSVSA-N -3 0 768.906 0.812 1 0 KCAFRL O=C([O-])[C@H]1Cc2c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c2CN1C(=O)CCCCc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-] ZINC000095593012 562776088 /nfs/dbraw/zinc/77/60/88/562776088.db2.gz RNZKAJCTCHPBJU-MRXNPFEDSA-N -5 0 721.671 0.164 1 0 KCAFRL O=C([O-])[C@@H]1Cc2c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c2CN1C(=O)CCCCc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-] ZINC000095593013 562776085 /nfs/dbraw/zinc/77/60/85/562776085.db2.gz RNZKAJCTCHPBJU-INIZCTEOSA-N -5 0 721.671 0.164 1 0 KCAFRL O=C([O-])[C@H]1Cc2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc2CN1C(=O)CCCCc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-] ZINC000095593560 562776260 /nfs/dbraw/zinc/77/62/60/562776260.db2.gz GGDNRDBHFCUVQN-MRXNPFEDSA-N -5 0 721.671 0.164 1 0 KCAFRL O=C([O-])[C@@H]1Cc2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc2CN1C(=O)CCCCc1cc(OS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-] ZINC000095593561 562776281 /nfs/dbraw/zinc/77/62/81/562776281.db2.gz GGDNRDBHFCUVQN-INIZCTEOSA-N -5 0 721.671 0.164 1 0 KCAFRL COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OS(=O)(=O)[O-])cc(O)c5C(=O)[C@@H]4OS(=O)(=O)[O-])ccc3O[C@@H]2COS(=O)(=O)[O-])ccc1OS(=O)(=O)[O-] ZINC000095597942 562777332 /nfs/dbraw/zinc/77/73/32/562777332.db2.gz OJZKWTJQHCDBDF-HVHOJJEHSA-N -4 0 802.697 0.969 1 0 KCAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OC(C(=O)[O-])C(=O)[O-])cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000095606318 562782010 /nfs/dbraw/zinc/78/20/10/562782010.db2.gz DIULGUYADJZGME-NSOVKSMOSA-N -3 0 761.785 0.797 1 0 KCAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C(O)(C(=O)[O-])C(=O)[O-])cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000095606688 562782301 /nfs/dbraw/zinc/78/23/01/562782301.db2.gz FLGFXCZMSAYZSA-NSOVKSMOSA-N -3 0 761.785 0.237 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1c(C)cc(OP(=O)([O-])[O-])cc1C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000095607049 562782630 /nfs/dbraw/zinc/78/26/30/562782630.db2.gz QFCNUWVFZLEYJQ-MNTOYCOOSA-N -6 0 774.714 0.372 1 0 KCAFRL 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](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1 ZINC000095607218 562782669 /nfs/dbraw/zinc/78/26/69/562782669.db2.gz ZUCSGCBYQQMPPV-LVEBTZEWSA-N -4 0 796.417 0.726 1 0 KCAFRL 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](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1 ZINC000095607219 562782688 /nfs/dbraw/zinc/78/26/88/562782688.db2.gz ZUCSGCBYQQMPPV-SYQHCUMBSA-N -4 0 796.417 0.726 1 0 KCAFRL 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](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1 ZINC000095607220 562782674 /nfs/dbraw/zinc/78/26/74/562782674.db2.gz ZUCSGCBYQQMPPV-CRWXNKLISA-N -4 0 796.417 0.726 1 0 KCAFRL 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](n4cnc5c4nc(N)[nH]c5=O)C3)C2)c(=O)[nH]1 ZINC000095607221 562782685 /nfs/dbraw/zinc/78/26/85/562782685.db2.gz ZUCSGCBYQQMPPV-MQYQWHSLSA-N -4 0 796.417 0.726 1 0 KCAFRL NC(=O)c1cc([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1Oc1ccccc1 ZINC000095607700 562783058 /nfs/dbraw/zinc/78/30/58/562783058.db2.gz KBUKDBJYKXZIHS-KTWJTVMHSA-N -2 0 754.539 0.031 1 0 KCAFRL CCC[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)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-] ZINC000095608171 562783421 /nfs/dbraw/zinc/78/34/21/562783421.db2.gz BJZUJRBREKDMAU-LBSYOUHISA-N -3 0 804.895 0.153 1 0 KCAFRL Cc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(C(C(=O)[O-])C(=O)[O-])cc3)NC(=O)C(=O)[O-])CCCCC2)c1 ZINC000095608452 562783569 /nfs/dbraw/zinc/78/35/69/562783569.db2.gz BWMUTXRIOZYZEZ-UIOOFZCWSA-N -3 0 748.790 0.700 1 0 KCAFRL [NH3+][C@@H](CCCC(=O)N[C@@H](CSSC[C@@H](NC(=O)CCC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@H](Cc1cccs1)C(=O)[O-])C(=O)N[C@@H](Cc1cccs1)C(=O)[O-])C(=O)[O-] ZINC000095609527 562783808 /nfs/dbraw/zinc/78/38/08/562783808.db2.gz OPBDDNGGMRDNRY-FMWSTDPOSA-N -2 0 833.002 0.249 1 0 KCAFRL CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)C[NH3+])C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095609888 562784055 /nfs/dbraw/zinc/78/40/55/562784055.db2.gz ISKBSAQBQQTPIS-CPHHOOCTSA-N -3 0 758.832 0.129 1 0 KCAFRL CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(C)cc2)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-] ZINC000095610090 562784172 /nfs/dbraw/zinc/78/41/72/562784172.db2.gz GUCCZVAQVHBDSM-QBNRJVCRSA-N -3 0 818.922 0.461 1 0 KCAFRL CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)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-] ZINC000095610173 562784214 /nfs/dbraw/zinc/78/42/14/562784214.db2.gz BBEQAMZAGHBWFK-RHWOVPMSSA-N -3 0 788.896 0.426 1 0 KCAFRL CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)C(F)(F)F ZINC000095610280 562784266 /nfs/dbraw/zinc/78/42/66/562784266.db2.gz RFFLKYMPEXAZRV-VJDGMENDSA-N -2 0 750.769 0.004 1 0 KCAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095610409 562784390 /nfs/dbraw/zinc/78/43/90/562784390.db2.gz VAUYLEZGYRQZIQ-MBGINICSSA-N -3 0 750.806 0.867 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@@H]1O[C@H]([C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])[C@@H](OCC(=O)[O-])C[C@H]1OCC(C)C ZINC000095610640 562784505 /nfs/dbraw/zinc/78/45/05/562784505.db2.gz UNZSRICCHRYRIY-IOKGBZSSSA-N -3 0 784.860 0.926 1 0 KCAFRL CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)NCc1ccccc1 ZINC000095610836 562784638 /nfs/dbraw/zinc/78/46/38/562784638.db2.gz SDJZZUWGQQRKKX-NWEZCWROSA-N -2 0 787.912 0.189 1 0 KCAFRL CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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)C(F)(F)C(F)(F)F ZINC000095611080 562784813 /nfs/dbraw/zinc/78/48/13/562784813.db2.gz VQXZIABBULCVKP-DZQZDKHXSA-N -2 0 800.776 0.640 1 0 KCAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OCC(=O)[O-])c(OCC(=O)[O-])c2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCc1cccc2ccccc21 ZINC000095612338 562785432 /nfs/dbraw/zinc/78/54/32/562785432.db2.gz 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ZINC000095614470 562786596 /nfs/dbraw/zinc/78/65/96/562786596.db2.gz GXKAALHUNRRFHX-VOFONVMCSA-N -2 0 788.896 0.616 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@H](C)OP(=O)([O-])[O-] ZINC000095614533 562786694 /nfs/dbraw/zinc/78/66/94/562786694.db2.gz KZSGJDBAWAUUMC-DHQPFQMDSA-N -2 0 823.841 0.214 1 0 in-vivo KCAFRL COC(=O)CCCCC(=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 ZINC000095616102 562787794 /nfs/dbraw/zinc/78/77/94/562787794.db2.gz QGMIFJOSRKHAKM-JWTZDURCSA-N -2 0 763.886 0.809 1 0 KCAFRL COC(=O)CCCCC(=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 ZINC000095616103 562787768 /nfs/dbraw/zinc/78/77/68/562787768.db2.gz QGMIFJOSRKHAKM-XSZVDYEESA-N -2 0 763.886 0.809 1 0 KCAFRL CC(C)C[C@@H](NC(=O)[C@@H](O)c1ccccc1)[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 ZINC000095616203 562787809 /nfs/dbraw/zinc/78/78/09/562787809.db2.gz YHYXECQHKRNMQM-ZWNIRMGMSA-N -2 0 755.866 0.809 1 0 KCAFRL CC(C)C[C@H](NC(=O)[C@@H](O)c1ccccc1)[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 ZINC000095616204 562787808 /nfs/dbraw/zinc/78/78/08/562787808.db2.gz YHYXECQHKRNMQM-SHMUBGDXSA-N -2 0 755.866 0.809 1 0 KCAFRL CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)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-] ZINC000095617344 562787956 /nfs/dbraw/zinc/78/79/56/562787956.db2.gz GQMYKLDGRWVHPH-KEOOTSPTSA-N -2 0 745.658 0.897 1 0 KCAFRL CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)[O-] ZINC000095617345 562787963 /nfs/dbraw/zinc/78/79/63/562787963.db2.gz PXBDVXWQZZEGSY-LSBAASHUSA-N -2 0 763.698 0.604 1 0 KCAFRL COc1cc(-c2oc3cc([O-])c(OC)c(O)c3c(=O)c2OC)ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000095618138 571797584 /nfs/dbraw/zinc/79/75/84/571797584.db2.gz IXUDTZUOBGRRSD-NKUGBYDDSA-N -2 0 536.442 0.168 1 0 endogenous,in-man KCAFRL CC(C)C[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000095787736 562789112 /nfs/dbraw/zinc/78/91/12/562789112.db2.gz JCOXDQGAOCWFEN-ROUUACIJSA-N -2 0 567.607 0.799 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000095857507 562789653 /nfs/dbraw/zinc/78/96/53/562789653.db2.gz GMYPIYQGJCTFAM-PMACEKPBSA-N -2 0 587.597 0.606 1 0 KCAFRL C[C@@H]1CC[C@H]([C@@H](CO[C@H]2O[C@@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[O-])[C@H]1C(=O)[O-] ZINC000095918846 291675105 /nfs/dbraw/zinc/67/51/05/291675105.db2.gz PFXBLFQOWSJYIS-XBWXCEJQSA-N -2 0 508.520 0.515 1 0 biogenic,in-vitro KCAFRL COc1cc(C(=O)[O-])ccc1O[C@H]1O[C@H](COC(=O)c2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000095919329 560054513 /nfs/dbraw/zinc/05/45/13/560054513.db2.gz VZZORQCDLWXFQF-GBHDBEGYSA-N -2 0 510.448 0.160 1 0 biogenic,in-vitro KCAFRL CCCCCC(=O)CC(=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-] ZINC000096014538 574417142 /nfs/dbraw/zinc/41/71/42/574417142.db2.gz WPIVBCGRGVNDDT-PZLTVSJUSA-N -4 0 907.723 0.204 1 0 endogenous,in-man KCAFRL CCCCCCC(=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-] ZINC000096068398 574417188 /nfs/dbraw/zinc/41/71/88/574417188.db2.gz CHVYGJMBUXUTSX-SVHODSNWSA-N -4 0 879.713 0.635 1 0 endogenous,in-man KCAFRL CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)[O-] ZINC000096126892 562790386 /nfs/dbraw/zinc/79/03/86/562790386.db2.gz AUECKNIWQAGLTA-CJCTWVLJSA-N -3 0 818.922 0.543 1 0 KCAFRL CCC[C@@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)[O-] ZINC000096126893 562790390 /nfs/dbraw/zinc/79/03/90/562790390.db2.gz AUECKNIWQAGLTA-NKVGBWMYSA-N -3 0 818.922 0.543 1 0 KCAFRL O=C([O-])CN(CC(=O)[O-])S(=O)(=O)[C@H](Cc1ccc(NC(=O)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000096258541 562792887 /nfs/dbraw/zinc/79/28/87/562792887.db2.gz CKLBEJDEOIQWOB-MRXNPFEDSA-N -3 0 505.461 0.936 1 0 KCAFRL O=C([O-])CN(CC(=O)[O-])S(=O)(=O)[C@@H](Cc1ccc(NC(=O)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000096258542 562792891 /nfs/dbraw/zinc/79/28/91/562792891.db2.gz CKLBEJDEOIQWOB-INIZCTEOSA-N -3 0 505.461 0.936 1 0 KCAFRL CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2OC(=O)c2ccccc2)c(N)n1 ZINC000096271043 562793630 /nfs/dbraw/zinc/79/36/30/562793630.db2.gz KKIOXGKWHHDPLE-QZDOHJIMSA-N -3 0 577.405 0.841 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@@H]1CC(=O)N(CCCC[C@H](NC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)C(=O)[O-])C(=O)[O-] ZINC000096284929 562795378 /nfs/dbraw/zinc/79/53/78/562795378.db2.gz MLOVPKNIFIVCCO-XLAORIBOSA-N -4 0 750.521 0.576 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@@H]1CC(=O)N(CCCC[C@H](NC(=O)CCNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)C(=O)[O-])C(=O)[O-] ZINC000096284930 562795396 /nfs/dbraw/zinc/79/53/96/562795396.db2.gz NBNQEAONDPWJBO-LWYYNNOASA-N -4 0 821.600 0.082 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@@H]1CC(=O)N(CCCCCNC(=O)CNC(=O)c2cccc(I)c2)C1=O)C(=O)[O-])C(=O)[O-] ZINC000096284931 562795353 /nfs/dbraw/zinc/79/53/53/562795353.db2.gz SFLMEXCPNWBKAI-GBESFXJTSA-N -3 0 763.564 0.239 1 0 KCAFRL CC(C)O[C@@H]1[C@@H](CO[P@](=O)([O-])NCCC(=O)[O-])O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H]1OC(C)C ZINC000096904402 562798352 /nfs/dbraw/zinc/79/83/52/562798352.db2.gz BOGSMJGITWKGPP-XKLVTHTNSA-N -2 0 518.464 0.368 1 0 KCAFRL CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000098209034 562806058 /nfs/dbraw/zinc/80/60/58/562806058.db2.gz GEZLVAJRFLXCLD-IRXDYDNUSA-N -3 0 603.423 0.935 1 0 in-vitro KCAFRL O=C([O-])CC[C@H](N[P@@](=O)([O-])OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000098209433 562806056 /nfs/dbraw/zinc/80/60/56/562806056.db2.gz IZLOSIXADNUSCM-ACRUOGEOSA-N -5 0 706.614 0.840 1 0 in-vitro KCAFRL NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)[N-]C(c1c([O-])c3ccccc3n(NC3CCC3)c1=O)=N2 ZINC000101085913 562809051 /nfs/dbraw/zinc/80/90/51/562809051.db2.gz LJLDOPYVVWWDLS-UHFFFAOYSA-N -2 0 504.550 0.789 1 0 KCAFRL CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000103292715 562824289 /nfs/dbraw/zinc/82/42/89/562824289.db2.gz KEXWCHJYAVCZND-NHKCCNDQSA-N -2 0 619.716 0.344 1 0 KCAFRL CC(C)C[C@H](N[P@@](=O)([O-])O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000138150453 581093445 /nfs/dbraw/zinc/09/34/45/581093445.db2.gz ZPHBZEQOLSRPAK-BABSJHOTSA-N -2 0 543.510 0.229 1 0 KCAFRL CC(C)C[C@H](NC(=O)/C=C/c1ccc(OP(=O)([O-])[O-])cc1)C(=O)N1CCC[C@H]1C(=O)NC/C=C/C(N)=O ZINC000140229258 562832957 /nfs/dbraw/zinc/83/29/57/562832957.db2.gz HRFLGFCUVIYNHG-KXPJBHCMSA-N -2 0 536.522 0.851 1 0 KCAFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1 ZINC000144375410 562836185 /nfs/dbraw/zinc/83/61/85/562836185.db2.gz ZQBDVTJLOHIYJN-SFTDATJTSA-N -2 0 513.547 0.963 1 0 KCAFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccc(I)cc1 ZINC000144438348 562836234 /nfs/dbraw/zinc/83/62/34/562836234.db2.gz GSEYFLJSDKPLAI-KBPBESRZSA-N -2 0 533.319 0.408 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CC[P@](=O)([O-])C[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000145714769 562837521 /nfs/dbraw/zinc/83/75/21/562837521.db2.gz BHCAHIKEPKIXJL-WMLDXEAASA-N -4 0 618.544 0.630 1 0 KCAFRL O=C(OC1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(OC(=O)c2ccccc2)[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-])c1ccccc1 ZINC000150529313 562843788 /nfs/dbraw/zinc/84/37/88/562843788.db2.gz XPBOOPHBJBRNQZ-DWAWYFSRSA-N -8 0 708.288 0.363 1 0 KCAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1I)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000150557161 562844782 /nfs/dbraw/zinc/84/47/82/562844782.db2.gz YBTJIQFDDNLEPE-JYIQTIOUSA-N -2 0 876.706 0.647 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@H]1CC(=O)N(CCCCCNC(=O)CNC(=O)c2cccc(I)c2)C1=O)C(=O)[O-])C(=O)[O-] ZINC000150563182 562844945 /nfs/dbraw/zinc/84/49/45/562844945.db2.gz SFLMEXCPNWBKAI-FHWLQOOXSA-N -3 0 763.564 0.239 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@H]1CC(=O)N(CCCC[C@H](NC(=O)CCNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)C(=O)[O-])C(=O)[O-] ZINC000150563189 562844944 /nfs/dbraw/zinc/84/49/44/562844944.db2.gz NBNQEAONDPWJBO-MUGJNUQGSA-N -4 0 821.600 0.082 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@H]1CC(=O)N(CCCC[C@H](NC(=O)CCCNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)C(=O)[O-])C(=O)[O-] ZINC000150563191 562844948 /nfs/dbraw/zinc/84/49/48/562844948.db2.gz DOSJFJNLVCMBLZ-TUFLPTIASA-N -4 0 835.627 0.472 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@@H]1CC(=O)N(CCCC[C@H](NC(=O)CCCNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)C(=O)[O-])C(=O)[O-] ZINC000150563194 562844949 /nfs/dbraw/zinc/84/49/49/562844949.db2.gz DOSJFJNLVCMBLZ-XSDIEEQYSA-N -4 0 835.627 0.472 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@H]1CC(=O)N(CCCC[C@H](NC(=O)CCCCNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)C(=O)[O-])C(=O)[O-] ZINC000150563198 562844947 /nfs/dbraw/zinc/84/49/47/562844947.db2.gz SPWXRTXRMWKLDC-CMOCDZPBSA-N -4 0 849.654 0.862 1 0 KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CS[C@@H]1CC(=O)N(CCCC[C@H](NC(=O)CCCCNC(=O)c2cccc(I)c2)C(=O)[O-])C1=O)C(=O)[O-])C(=O)[O-] ZINC000150563200 562844943 /nfs/dbraw/zinc/84/49/43/562844943.db2.gz SPWXRTXRMWKLDC-MYGLTJDJSA-N -4 0 849.654 0.862 1 0 KCAFRL CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000150612763 562848638 /nfs/dbraw/zinc/84/86/38/562848638.db2.gz IZHAPZLLCYZBND-KEOOTSPTSA-N -3 0 677.752 0.189 1 0 KCAFRL CC(C)C[C@H](N[P@](=O)([O-])O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000169229862 581093402 /nfs/dbraw/zinc/09/34/02/581093402.db2.gz ZPHBZEQOLSRPAK-QADVRCBASA-N -2 0 543.510 0.229 1 0 KCAFRL O=C(NCCCO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)Oc1ccc2c(c1)Oc1cc(O)ccc1[C@@]21OC(=O)c2ccccc21 ZINC000169309453 562854331 /nfs/dbraw/zinc/85/43/31/562854331.db2.gz LPRNPGAWQUEBIP-HWBCXROVSA-N -5 0 835.494 0.993 1 0 KCAFRL O=C(NCCCO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)Oc1ccc2c(c1)Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21 ZINC000169309456 562854327 /nfs/dbraw/zinc/85/43/27/562854327.db2.gz LPRNPGAWQUEBIP-XMSDWYRDSA-N -5 0 835.494 0.993 1 0 KCAFRL CCCCCSc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000169317034 562855863 /nfs/dbraw/zinc/85/58/63/562855863.db2.gz RYNQZAUYSQLOBE-IDTAVKCVSA-N -4 0 609.384 0.653 1 0 KCAFRL C[C@@](Cc1ccc(OP(=O)([O-])[O-])cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000169320092 562856354 /nfs/dbraw/zinc/85/63/54/562856354.db2.gz CKYOLFFASNEHIT-WBXFWKJNSA-N -4 0 780.621 0.012 1 0 KCAFRL C[C@@](Cc1ccc(CC(=O)[O-])cc1)(NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)OCc1cccc(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O ZINC000169320095 562856365 /nfs/dbraw/zinc/85/63/65/562856365.db2.gz RYYRPAZGAHMZGP-YGIZDMHFSA-N -3 0 742.679 0.168 1 0 KCAFRL CC(C)C[C@H](NC(=O)NCCCCOS(=O)(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000169321283 562856611 /nfs/dbraw/zinc/85/66/11/562856611.db2.gz RBOUAEHYBVNMCR-QKUYTOGTSA-N -2 0 831.946 0.191 1 0 KCAFRL CC(C)C[C@H](NC(=O)OCCCOS(=O)(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000169321288 562856612 /nfs/dbraw/zinc/85/66/12/562856612.db2.gz WFGCXLREFSZRDI-IIZANFQQSA-N -2 0 818.903 0.228 1 0 KCAFRL 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)c1ccccc1O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000169323048 562856966 /nfs/dbraw/zinc/85/69/66/562856966.db2.gz VFVMIVSAVGJBOA-XXVARJTKSA-N -6 0 838.757 0.854 1 0 KCAFRL CC(C)C[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000169323581 562857105 /nfs/dbraw/zinc/85/71/05/562857105.db2.gz JCOXDQGAOCWFEN-MSOLQXFVSA-N -2 0 567.607 0.799 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000169323585 562857071 /nfs/dbraw/zinc/85/70/71/562857071.db2.gz GMYPIYQGJCTFAM-VQTJNVASSA-N -2 0 587.597 0.606 1 0 KCAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000169323590 562857108 /nfs/dbraw/zinc/85/71/08/562857108.db2.gz WPJOEYTWIDDCCP-RTWAWAEBSA-N -2 0 601.624 0.996 1 0 KCAFRL CC(C)C[C@H](NC(=O)OCC(CO)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000169326710 562857850 /nfs/dbraw/zinc/85/78/50/562857850.db2.gz LVIPEFVXHMAWFP-QKUYTOGTSA-N -2 0 769.849 0.218 1 0 KCAFRL CC(C)C[C@H](NC(=O)OCC(CO)CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000169326713 562857831 /nfs/dbraw/zinc/85/78/31/562857831.db2.gz LVIPEFVXHMAWFP-STVCLKQXSA-N -2 0 769.849 0.218 1 0 KCAFRL CONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])Oc3ccc4ccccc4c3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000169328401 562858342 /nfs/dbraw/zinc/85/83/42/562858342.db2.gz ONBWUVFXPXDHHZ-NXWXRZEISA-N -3 0 639.340 1.419 1 0 KCAFRL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)[P@@](=O)([O-])O ZINC000169333888 562859409 /nfs/dbraw/zinc/85/94/09/562859409.db2.gz JLRSTRPIBMWOKM-CTSOBWNQSA-N -2 0 501.473 0.455 1 0 KCAFRL O=c1nc(NOCCCc2ccc(Br)cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000169340936 562860670 /nfs/dbraw/zinc/86/06/70/562860670.db2.gz ZZVKCNXEXXPUFN-MWQQHZPXSA-N -4 0 696.230 0.945 1 0 KCAFRL O=c1nc(NOCCCc2cccc(I)c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000169340938 562860662 /nfs/dbraw/zinc/86/06/62/562860662.db2.gz BSXYCTKWYPJKSC-MWQQHZPXSA-N -4 0 743.230 0.787 1 0 KCAFRL O=c1nc(NOCCCc2ccc(I)cc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000169340940 562860675 /nfs/dbraw/zinc/86/06/75/562860675.db2.gz XUECUURNOIRWRO-MWQQHZPXSA-N -4 0 743.230 0.787 1 0 KCAFRL O=c1nc(NOCCCc2ccc3ccccc3c2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000169340960 562860703 /nfs/dbraw/zinc/86/07/03/562860703.db2.gz MXBRGZVUXNVHNI-CWJKEVGVSA-N -3 0 667.394 1.335 1 0 KCAFRL Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1 ZINC000169342458 562860981 /nfs/dbraw/zinc/86/09/81/562860981.db2.gz ZPPZDOVBMXPWBN-ZJZGAYNASA-N -5 0 845.841 0.438 1 0 KCAFRL CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)[O-])c3ccccc3)[C@H]2SC1 ZINC000169343141 562861124 /nfs/dbraw/zinc/86/11/24/562861124.db2.gz SFHAXNFBYYPEDW-NJNPRVFISA-N -2 0 519.532 0.401 1 0 KCAFRL CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(=O)[O-])c3ccccc3)[C@H]2SC1 ZINC000169343142 562861139 /nfs/dbraw/zinc/86/11/39/562861139.db2.gz SFHAXNFBYYPEDW-JBYIUTFZSA-N -2 0 519.532 0.401 1 0 KCAFRL Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)[O-])c3ccccc3)[C@H]2SC1 ZINC000169343173 562861147 /nfs/dbraw/zinc/86/11/47/562861147.db2.gz SJRKMUHWXCXYGP-CSODHUTKSA-N -2 0 575.629 0.153 1 0 KCAFRL Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(=O)[O-])c3ccccc3)[C@H]2SC1 ZINC000169343174 562861123 /nfs/dbraw/zinc/86/11/23/562861123.db2.gz SJRKMUHWXCXYGP-CBGDNZLLSA-N -2 0 575.629 0.153 1 0 KCAFRL CC(=O)NCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000169345738 562861668 /nfs/dbraw/zinc/86/16/68/562861668.db2.gz KYOVWIGUACKKMX-WVSUBDOOSA-N -3 0 596.471 0.560 1 0 KCAFRL COc1c(C)c2c(c(O)c1CCO[P@@](=O)([O-])CO[P@@](=O)([O-])OC[C@@H]1O[C@@H](n3cnc4c3ncnc4N)[C@@H](O)[C@H]1O)C(=O)OC2 ZINC000169354889 562863707 /nfs/dbraw/zinc/86/37/07/562863707.db2.gz JHFFCCANVDNEQZ-XVRHYDNXSA-N -2 0 661.454 0.257 1 0 KCAFRL COc1c(C)c2c(c(O)c1CCO[P@@](=O)([O-])OC[P@@](=O)([O-])OC[C@@H]1O[C@@H](n3cnc4c3ncnc4N)[C@@H](O)[C@H]1O)C(=O)OC2 ZINC000169362017 562864234 /nfs/dbraw/zinc/86/42/34/562864234.db2.gz JOVJGNOXSXDEGH-XVRHYDNXSA-N -2 0 661.454 0.257 1 0 KCAFRL CC/C=C\CC(=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-] ZINC000195442514 562871874 /nfs/dbraw/zinc/87/18/74/562871874.db2.gz SKDDJNFRAZIJIG-KEOONSNPSA-N -4 0 863.670 0.021 1 0 in-vitro KCAFRL CC/C=C/CC(=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-] ZINC000195448505 574419539 /nfs/dbraw/zinc/41/95/39/574419539.db2.gz SKDDJNFRAZIJIG-IJQVQBQCSA-N -4 0 863.670 0.021 1 0 endogenous,in-man KCAFRL CC/C=C/CC(=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-] ZINC000195448510 574419544 /nfs/dbraw/zinc/41/95/44/574419544.db2.gz SKDDJNFRAZIJIG-SYLRIUJSSA-N -4 0 863.670 0.021 1 0 endogenous,in-man KCAFRL CCCC[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-] ZINC000195883296 574419648 /nfs/dbraw/zinc/41/96/48/574419648.db2.gz QZBBWKARTWOCMU-BMMZSDMBSA-N -4 0 879.713 0.491 1 0 endogenous,in-man KCAFRL CCCC[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-] ZINC000195883301 574419653 /nfs/dbraw/zinc/41/96/53/574419653.db2.gz QZBBWKARTWOCMU-IPWBBTITSA-N -4 0 879.713 0.491 1 0 endogenous,in-man KCAFRL CCCC(CCC)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-] ZINC000196086499 574419658 /nfs/dbraw/zinc/41/96/58/574419658.db2.gz UCIOSJWVYJWBEO-SXQYHYLKSA-N -4 0 893.740 0.881 1 0 endogenous,in-man KCAFRL CCCC(CCC)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-] ZINC000196086506 574419655 /nfs/dbraw/zinc/41/96/55/574419655.db2.gz UCIOSJWVYJWBEO-PZYZEXEXSA-N -4 0 893.740 0.881 1 0 endogenous,in-man KCAFRL CCCC[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-] ZINC000199628079 574419810 /nfs/dbraw/zinc/41/98/10/574419810.db2.gz QZBBWKARTWOCMU-OABPOMLFSA-N -4 0 879.713 0.491 1 0 endogenous,in-man KCAFRL CCCC[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-] ZINC000199628092 574419809 /nfs/dbraw/zinc/41/98/09/574419809.db2.gz QZBBWKARTWOCMU-WKLULFFWSA-N -4 0 879.713 0.491 1 0 endogenous,in-man KCAFRL CCCCCCC(=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-] ZINC000199630277 574419958 /nfs/dbraw/zinc/41/99/58/574419958.db2.gz CHVYGJMBUXUTSX-HDCOVYJKSA-N -4 0 879.713 0.635 1 0 endogenous,in-man KCAFRL CC(=O)NCCOc1ccccc1NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000209964538 562876994 /nfs/dbraw/zinc/87/69/94/562876994.db2.gz CRUKQOKBAZCGKG-IRXDYDNUSA-N -3 0 539.542 0.564 1 0 KCAFRL CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)[O-] ZINC000219193693 562877981 /nfs/dbraw/zinc/87/79/81/562877981.db2.gz HIQKYBKHPZKDSE-LJKYIEEGSA-N -2 0 704.755 0.848 1 0 KCAFRL O=C([O-])CC[C@H](N[P@@](=O)([O-])OCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000221477948 562879023 /nfs/dbraw/zinc/87/90/23/562879023.db2.gz RHOKGKWGPOEIFI-JYJNAYRXSA-N -5 0 593.454 0.163 1 0 in-vitro KCAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000222771156 562879929 /nfs/dbraw/zinc/87/99/29/562879929.db2.gz BIDHXLBLEOPZCX-GJZGRUSLSA-N -3 0 749.432 0.668 1 0 KCAFRL C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000253647945 562882613 /nfs/dbraw/zinc/88/26/13/562882613.db2.gz UKWFJDDXIJOZTE-HXFGRODQSA-N -2 0 504.540 0.363 1 0 KCAFRL C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H]1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000253647947 562882609 /nfs/dbraw/zinc/88/26/09/562882609.db2.gz UKWFJDDXIJOZTE-YYTXDEJISA-N -2 0 504.540 0.363 1 0 KCAFRL 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O=C([O-])C[C@@](O)(CC(=O)NCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1)C(=O)[O-] ZINC000299825385 562883528 /nfs/dbraw/zinc/88/35/28/562883528.db2.gz IZABHASAPWWDJA-NDEPHWFRSA-N -3 0 604.588 0.789 1 0 KCAFRL CN(CCOc1ccc(-c2nc3c(c(=O)n(CC(=O)[O-])c(=O)n3C)n2CC(=O)[O-])cc1)c1ccccn1 ZINC000299830914 562885396 /nfs/dbraw/zinc/88/53/96/562885396.db2.gz YUTVWXGCARZDEQ-UHFFFAOYSA-N -2 0 508.491 0.643 1 0 KCAFRL CC(=O)NCCOc1ccccc1CC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000299834870 562886591 /nfs/dbraw/zinc/88/65/91/562886591.db2.gz CQHLLVJWNGPIHF-ROUUACIJSA-N -3 0 538.554 0.101 1 0 KCAFRL CCCCCCSc1nc2c(nnn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1 ZINC000299835375 562886835 /nfs/dbraw/zinc/88/68/35/562886835.db2.gz ZVFIDHKLFPDXLF-IDTAVKCVSA-N -4 0 624.399 0.438 1 0 KCAFRL CC(=O)NCCOc1cc(I)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000299835405 562886849 /nfs/dbraw/zinc/88/68/49/562886849.db2.gz DWLFBUWRBQWYIO-IRXDYDNUSA-N -3 0 650.423 0.777 1 0 KCAFRL CC(=O)NCCOc1cc(Cl)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000299838230 562887746 /nfs/dbraw/zinc/88/77/46/562887746.db2.gz MNCQZARNQNXVNC-IRXDYDNUSA-N -3 0 558.972 0.825 1 0 KCAFRL CC(=O)NCCOc1ccccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000299840217 562888478 /nfs/dbraw/zinc/88/84/78/562888478.db2.gz VZMNGCOAPGSFQL-IRXDYDNUSA-N -3 0 524.527 0.172 1 0 KCAFRL CC(=O)NCCOc1cc(F)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000299840456 562888536 /nfs/dbraw/zinc/88/85/36/562888536.db2.gz WWXFALLIGYYARB-IRXDYDNUSA-N -3 0 542.517 0.311 1 0 KCAFRL CNc1nc(Cl)nc2c1ncn2[C@H]1[C@@H]2C[C@]2(CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000299847224 562889850 /nfs/dbraw/zinc/88/98/50/562889850.db2.gz YGFPUJVRQHFEHN-TYRYUSMXSA-N -3 0 565.693 0.148 1 0 KCAFRL O=C([O-])CC[C@H](N[P@](=O)([O-])O[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CC[C@H](NC(=O)CCCCCNC(=O)c2ccc(F)cc2)C(=O)[O-])C1)C(=O)[O-] ZINC000299851416 562890722 /nfs/dbraw/zinc/89/07/22/562890722.db2.gz GCXKKHJZRJYMFZ-ANULTFPQSA-N -5 0 704.598 0.544 1 0 KCAFRL O=C([O-])CC[C@H](N[P@](=O)([O-])O[C@H]1C[C@H](C(=O)[O-])N(C(=O)CC[C@H](NC(=O)CCCCCNC(=O)c2ccc(F)cc2)C(=O)[O-])C1)C(=O)[O-] ZINC000299851420 562890749 /nfs/dbraw/zinc/89/07/49/562890749.db2.gz GCXKKHJZRJYMFZ-XSDIEEQYSA-N -5 0 704.598 0.544 1 0 KCAFRL CC(=O)C[C@H](c1ccccc1)c1c([O-])c2cccc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2oc1=O ZINC000299852970 562891031 /nfs/dbraw/zinc/89/10/31/562891031.db2.gz CFVGBYFDDKYFMF-RQKPUYSRSA-N -2 0 500.456 0.881 1 0 KCAFRL COc1ccc2nc(COc3ccc(C[C@H](SC(=O)N[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)C(=O)[O-])cc3)n(C)c2c1 ZINC000299853027 562891050 /nfs/dbraw/zinc/89/10/50/562891050.db2.gz DHROAGXRGJGULY-VSCRBORPSA-N -2 0 591.595 0.492 1 0 KCAFRL COc1ccc2nc(COc3ccc(C[C@@H](SC(=O)N[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)C(=O)[O-])cc3)n(C)c2c1 ZINC000299853028 562891041 /nfs/dbraw/zinc/89/10/41/562891041.db2.gz DHROAGXRGJGULY-XJZBYQAASA-N -2 0 591.595 0.492 1 0 KCAFRL CC(=O)C[C@H](c1ccc(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1c([O-])c2ccccc2oc1=O ZINC000299853095 562891042 /nfs/dbraw/zinc/89/10/42/562891042.db2.gz FQUDCDDDIRYKGS-GOLDFZLLSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)C[C@H](c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1c([O-])c2ccccc2oc1=O ZINC000299853096 562891076 /nfs/dbraw/zinc/89/10/76/562891076.db2.gz FQUDCDDDIRYKGS-WPPUZRSRSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)C[C@H](c1ccccc1)c1c([O-])c2ccc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O ZINC000299853200 562891114 /nfs/dbraw/zinc/89/11/14/562891114.db2.gz HGQPQZDYDCOEEI-GOLDFZLLSA-N -2 0 500.456 0.881 1 0 KCAFRL Cn1c(COc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)nc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc21 ZINC000299853600 562891177 /nfs/dbraw/zinc/89/11/77/562891177.db2.gz MQCCAQUHDYHAEX-VPTQZSKPSA-N -2 0 559.553 0.317 1 0 KCAFRL Cn1c(COc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)nc2ccc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc21 ZINC000299853601 562891168 /nfs/dbraw/zinc/89/11/68/562891168.db2.gz MQCCAQUHDYHAEX-YJFWPMEFSA-N -2 0 559.553 0.317 1 0 KCAFRL Cn1c(COc2ccc(C[C@H](SC(=O)N[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])cc2)nc2ccc(O)cc21 ZINC000299854101 562891269 /nfs/dbraw/zinc/89/12/69/562891269.db2.gz UGKRAHNGTWJBTF-CFPUCVPGSA-N -2 0 577.568 0.189 1 0 KCAFRL Cn1c(COc2ccc(C[C@@H](SC(=O)N[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C(=O)[O-])cc2)nc2ccc(O)cc21 ZINC000299854102 562891264 /nfs/dbraw/zinc/89/12/64/562891264.db2.gz UGKRAHNGTWJBTF-GOVIEYFISA-N -2 0 577.568 0.189 1 0 KCAFRL CC(=O)C[C@H](c1ccccc1)c1c([O-])c2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O ZINC000299854253 562891324 /nfs/dbraw/zinc/89/13/24/562891324.db2.gz WVBVHLXQTOAFHW-DKXHOUPFSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)C[C@H](c1ccccc1)c1c([O-])c2cc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O ZINC000299854254 562891325 /nfs/dbraw/zinc/89/13/25/562891325.db2.gz WVBVHLXQTOAFHW-VKNWYLRUSA-N -2 0 500.456 0.881 1 0 KCAFRL C/C(=C\c1ccc(C2(C(F)(F)F)N=N2)cc1O)C(=O)NCCN[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000299863092 562893762 /nfs/dbraw/zinc/89/37/62/562893762.db2.gz KOZITWLMOHPIKY-JZZLMMGGSA-N -2 0 737.482 0.958 1 0 KCAFRL CC(=O)NC[C@@H]1C[C@@H]([C@H](O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[P@@](=O)([O-])O)C[C@H]1OCc1ccccc1 ZINC000473148465 562901464 /nfs/dbraw/zinc/90/14/64/562901464.db2.gz GHLYQDZOOFWFGS-BNFIGTJTSA-N -2 0 662.526 0.072 1 0 KCAFRL CC(=O)NC[C@@H]1C[C@@H]([C@@H](O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)[P@@](=O)([O-])O)C[C@H]1OCc1ccccc1 ZINC000473148473 562901455 /nfs/dbraw/zinc/90/14/55/562901455.db2.gz GHLYQDZOOFWFGS-NPFVLQAYSA-N -2 0 662.526 0.072 1 0 KCAFRL CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2cccc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2oc1=O ZINC000473182539 562903505 /nfs/dbraw/zinc/90/35/05/562903505.db2.gz CFVGBYFDDKYFMF-QIKBIJGOSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)C[C@@H](c1ccc(O[C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1c([O-])c2ccccc2oc1=O ZINC000473182545 562903464 /nfs/dbraw/zinc/90/34/64/562903464.db2.gz FQUDCDDDIRYKGS-LKTVWKCXSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)C[C@@H](c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1c([O-])c2ccccc2oc1=O ZINC000473182546 562903457 /nfs/dbraw/zinc/90/34/57/562903457.db2.gz FQUDCDDDIRYKGS-YOECQAABSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2ccc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc2oc1=O ZINC000473182549 562903501 /nfs/dbraw/zinc/90/35/01/562903501.db2.gz HGQPQZDYDCOEEI-LKTVWKCXSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O ZINC000473182571 562903498 /nfs/dbraw/zinc/90/34/98/562903498.db2.gz WVBVHLXQTOAFHW-AXCBLOFJSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)C[C@@H](c1ccccc1)c1c([O-])c2cc(O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc2oc1=O ZINC000473182572 562903554 /nfs/dbraw/zinc/90/35/54/562903554.db2.gz WVBVHLXQTOAFHW-IFSBHNOCSA-N -2 0 500.456 0.881 1 0 KCAFRL CC(=O)N[C@@H](CSC(=S)[N-][C@H]1CC[C@H]([N-]C(=S)SC[C@H](NC(C)=O)C(=O)[O-])CC1)C(=O)[O-] ZINC000653760897 562911266 /nfs/dbraw/zinc/91/12/66/562911266.db2.gz JUNISWPIKAJRHX-XUXIUFHCSA-N -4 0 524.712 0.692 1 0 KCAFRL CC(=O)N[C@@H](CSC(=S)[N-][C@@H]1CCCC[C@H]1[N-]C(=S)SC[C@H](NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000653760926 562911294 /nfs/dbraw/zinc/91/12/94/562911294.db2.gz MLFXPKVKOBXJBH-MQYQWHSLSA-N -4 0 524.712 0.692 1 0 KCAFRL CC(=O)N[C@@H](CSC(=S)[N-][C@H]1CCCC[C@@H]1[N-]C(=S)SC[C@H](NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000653760928 562911318 /nfs/dbraw/zinc/91/13/18/562911318.db2.gz MLFXPKVKOBXJBH-XUXIUFHCSA-N -4 0 524.712 0.692 1 0 KCAFRL CC(=O)N[C@@H](CSC(=S)NCCCOCCOCCOCCCNC(=S)SC[C@H](NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000653760937 562911336 /nfs/dbraw/zinc/91/13/36/562911336.db2.gz NKTRHINTUJJIHJ-ROUUACIJSA-N -2 0 630.833 0.210 1 0 KCAFRL O=c1[nH]c(=O)n([C@H]2C[C@H]3O[C@@](OP(=O)([O-])[O-])(c4ccccc4)OC[C@H]3O2)cc1C=C[P@](=O)([O-])O ZINC000653766393 562911647 /nfs/dbraw/zinc/91/16/47/562911647.db2.gz WLHKBUHCMSLRMH-OAIWFRFLSA-N -3 0 518.308 0.720 1 0 KCAFRL CO[C@@H]1[C@H](O[P@](=O)([O-])OCCc2ccc(CCN(C)C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])cc2)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O ZINC000653785933 562912380 /nfs/dbraw/zinc/91/23/80/562912380.db2.gz QSMODTRVZAPZSP-OUFFFBNISA-N -2 0 706.646 0.643 1 0 KCAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)(C)C ZINC000653804990 562913617 /nfs/dbraw/zinc/91/36/17/562913617.db2.gz KUCZQVWJUJPZGC-ASDGIDEWSA-N -2 0 659.677 0.940 1 0 KCAFRL Nc1nc(-c2ccccc2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000653880655 562916697 /nfs/dbraw/zinc/91/66/97/562916697.db2.gz HJTLOTPECKZRNH-ZDXOVATRSA-N -2 0 542.530 0.092 1 0 KCAFRL Cc1ccc(-c2cc3c(nnn3[C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4O)[C@@H](O)[C@H]3O)c(N)n2)cc1 ZINC000653880667 562916724 /nfs/dbraw/zinc/91/67/24/562916724.db2.gz NLNHWWWOSKPBAU-UMCMBGNQSA-N -2 0 556.557 0.400 1 0 KCAFRL Nc1nc(-c2ccc(F)cc2)cc2c1nnn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O ZINC000653880688 562916744 /nfs/dbraw/zinc/91/67/44/562916744.db2.gz VPGBKKNQUYYONW-ZDXOVATRSA-N -2 0 560.520 0.231 1 0 KCAFRL