smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000003986720 561692943 /nfs/dbraw/zinc/69/29/43/561692943.db2.gz FOEYBHHGUJYFBZ-WBAQKLHDSA-N 0 2 708.777 -0.646 1 0 KBAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](CCCO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O ZINC000027305870 561849583 /nfs/dbraw/zinc/84/95/83/561849583.db2.gz XPTBRYWPLPNNOG-ZNCFFGBLSA-N 0 2 551.568 -0.498 1 0 KBAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](CCO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O ZINC000027306215 561849646 /nfs/dbraw/zinc/84/96/46/561849646.db2.gz LGIFVLGQLSPGEV-JQIGPLNXSA-N 0 2 537.541 -0.888 1 0 KBAFLN CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@](=O)([O-])O)cc1)C(C)C)C(N)=O ZINC000027432238 561859509 /nfs/dbraw/zinc/85/95/09/561859509.db2.gz QBSKMTLPIRQMFP-MUGJNUQGSA-N 0 2 587.636 -0.117 1 0 KBAFLN CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@@](=O)([O-])O)cc1)C(C)C)C(N)=O ZINC000027432238 561859508 /nfs/dbraw/zinc/85/95/08/561859508.db2.gz QBSKMTLPIRQMFP-MUGJNUQGSA-N 0 2 587.636 -0.117 1 0 KBAFLN CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC1=O ZINC000027434990 561859982 /nfs/dbraw/zinc/85/99/82/561859982.db2.gz DYIGIBWBWGRQGK-CWVBCOCOSA-N 0 2 561.640 -0.927 1 0 KBAFLN CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC1=O ZINC000027434990 561859981 /nfs/dbraw/zinc/85/99/81/561859981.db2.gz DYIGIBWBWGRQGK-CWVBCOCOSA-N 0 2 561.640 -0.927 1 0 KBAFLN CCCC[C@H](NC(=O)[C@@H]1[NH2+]CCC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000027637279 561874722 /nfs/dbraw/zinc/87/47/22/561874722.db2.gz RDQJMCQRBQCFAO-QOPOCTTISA-N 0 2 557.648 -0.100 1 0 KBAFLN CCOCN(C)C[NH2+]CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028133025 561906046 /nfs/dbraw/zinc/90/60/46/561906046.db2.gz IYUHLZOWOKCWMK-DOTOQJQBSA-N 0 2 522.563 -0.501 1 0 KBAFLN CCOCN(C)C[NH2+]CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028133033 561906054 /nfs/dbraw/zinc/90/60/54/561906054.db2.gz IYUHLZOWOKCWMK-RDJZCZTQSA-N 0 2 522.563 -0.501 1 0 KBAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1CCCC1)n1ccnc(NCc2nonc2C)c1=O ZINC000028136341 561906574 /nfs/dbraw/zinc/90/65/74/561906574.db2.gz ZXYUJUZVJDHMDR-RDJZCZTQSA-N 0 2 504.548 -0.331 1 0 KBAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1CCCC1)n1ccnc(NCc2nonc2C)c1=O ZINC000028136346 561906592 /nfs/dbraw/zinc/90/65/92/561906592.db2.gz ZXYUJUZVJDHMDR-DOTOQJQBSA-N 0 2 504.548 -0.331 1 0 KBAFLN CCC[N@@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028136905 561906726 /nfs/dbraw/zinc/90/67/26/561906726.db2.gz SVQAMGNGTJSUFV-DOTOQJQBSA-N 0 2 506.564 -0.085 1 0 KBAFLN CCC[N@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028136905 561906725 /nfs/dbraw/zinc/90/67/25/561906725.db2.gz SVQAMGNGTJSUFV-DOTOQJQBSA-N 0 2 506.564 -0.085 1 0 KBAFLN CCC[N@@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028136912 561906758 /nfs/dbraw/zinc/90/67/58/561906758.db2.gz SVQAMGNGTJSUFV-RDJZCZTQSA-N 0 2 506.564 -0.085 1 0 KBAFLN CCC[N@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028136912 561906756 /nfs/dbraw/zinc/90/67/56/561906756.db2.gz SVQAMGNGTJSUFV-RDJZCZTQSA-N 0 2 506.564 -0.085 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C[NH3+])NC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000028335889 561913345 /nfs/dbraw/zinc/91/33/45/561913345.db2.gz DLJKSNSNBQTENY-WBAQKLHDSA-N 0 2 708.777 -0.646 1 0 KBAFLN CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000028818907 561965509 /nfs/dbraw/zinc/96/55/09/561965509.db2.gz RPSBMOSAHVIRIL-QUQVWLGBSA-N 0 2 701.847 0.000 1 0 KBAFLN CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000028818907 561965507 /nfs/dbraw/zinc/96/55/07/561965507.db2.gz RPSBMOSAHVIRIL-QUQVWLGBSA-N 0 2 701.847 0.000 1 0 KBAFLN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-])C(C)C ZINC000028867905 561973620 /nfs/dbraw/zinc/97/36/20/561973620.db2.gz UVLPOVZVQXKRRK-UASJBJLISA-N 0 2 725.804 -0.680 1 0 KBAFLN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-])C(C)C ZINC000028867905 561973619 /nfs/dbraw/zinc/97/36/19/561973619.db2.gz UVLPOVZVQXKRRK-UASJBJLISA-N 0 2 725.804 -0.680 1 0 KBAFLN COC(=N)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)CNC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000029481941 562027500 /nfs/dbraw/zinc/02/75/00/562027500.db2.gz KQDLCLBSLPNBJJ-FQEVSTJZSA-N 0 2 620.670 -0.068 1 0 KBAFLN COC(=N)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)CNC(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000029481941 562027499 /nfs/dbraw/zinc/02/74/99/562027499.db2.gz KQDLCLBSLPNBJJ-FQEVSTJZSA-N 0 2 620.670 -0.068 1 0 KBAFLN Cc1nc(NS(=O)(=O)c2ccc(Br)cc2)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000040977168 562087343 /nfs/dbraw/zinc/08/73/43/562087343.db2.gz CBABSMXXHSKYIP-PTNZTPPNSA-N 0 2 509.400 0.400 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1ccc3ccccc3c1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049069043 562664064 /nfs/dbraw/zinc/66/40/64/562664064.db2.gz FQWURQMTZLZBIM-WVSUBDOOSA-O 0 2 504.416 -0.476 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1ccc3ccccc3c1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049069043 562664063 /nfs/dbraw/zinc/66/40/63/562664063.db2.gz FQWURQMTZLZBIM-WVSUBDOOSA-O 0 2 504.416 -0.476 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cc(F)ccc1Cl)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049089018 562664389 /nfs/dbraw/zinc/66/43/89/562664389.db2.gz NOKWLXLUIMVIBK-XNIJJKJLSA-O 0 2 506.791 -0.836 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cc(F)ccc1Cl)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049089018 562664388 /nfs/dbraw/zinc/66/43/88/562664388.db2.gz NOKWLXLUIMVIBK-XNIJJKJLSA-O 0 2 506.791 -0.836 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cccc(C(F)(F)F)c1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049784742 562683762 /nfs/dbraw/zinc/68/37/62/562683762.db2.gz MYLXMDVAWFAVEE-XNIJJKJLSA-O 0 2 522.353 -0.610 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cccc(C(F)(F)F)c1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049784742 562683761 /nfs/dbraw/zinc/68/37/61/562683761.db2.gz MYLXMDVAWFAVEE-XNIJJKJLSA-O 0 2 522.353 -0.610 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cc(Cl)ccc1Cl)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049785010 562683884 /nfs/dbraw/zinc/68/38/84/562683884.db2.gz JAMLPCSHNKIRFT-XNIJJKJLSA-O 0 2 523.246 -0.322 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cc(Cl)ccc1Cl)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049785010 562683883 /nfs/dbraw/zinc/68/38/83/562683883.db2.gz JAMLPCSHNKIRFT-XNIJJKJLSA-O 0 2 523.246 -0.322 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000058638430 562701154 /nfs/dbraw/zinc/70/11/54/562701154.db2.gz FZZOBXKGDCMGAL-NAJARDBOSA-N 0 2 722.804 -0.255 1 0 in-vitro KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113982 562722561 /nfs/dbraw/zinc/72/25/61/562722561.db2.gz FZZOBXKGDCMGAL-IUVSGJEMSA-N 0 2 722.804 -0.255 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113983 562722545 /nfs/dbraw/zinc/72/25/45/562722545.db2.gz FZZOBXKGDCMGAL-MJQNYGCISA-N 0 2 722.804 -0.255 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113986 562722553 /nfs/dbraw/zinc/72/25/53/562722553.db2.gz OZRARQSFOOEUNQ-YSMVNVOVSA-N 0 2 708.777 -0.645 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113987 562722566 /nfs/dbraw/zinc/72/25/66/562722566.db2.gz OZRARQSFOOEUNQ-FMNMDZGISA-N 0 2 708.777 -0.645 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113988 562722541 /nfs/dbraw/zinc/72/25/41/562722541.db2.gz FZZOBXKGDCMGAL-GAQVVXLESA-N 0 2 722.804 -0.255 1 0 KBAFLN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)N[C@@H](Cc4c[nH]c[nH+]4)C(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O ZINC000082140280 562739408 /nfs/dbraw/zinc/73/94/08/562739408.db2.gz XDBPGTOUWLQGCG-RKMGSRDVSA-N 0 2 636.670 -0.714 1 0 KBAFLN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)N[C@@H](Cc4c[nH+]c[nH]4)C(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O ZINC000082140280 562739407 /nfs/dbraw/zinc/73/94/07/562739407.db2.gz XDBPGTOUWLQGCG-RKMGSRDVSA-N 0 2 636.670 -0.714 1 0 KBAFLN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)N[C@H](Cc4c[nH]c[nH+]4)C(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O ZINC000082140511 562739486 /nfs/dbraw/zinc/73/94/86/562739486.db2.gz XDBPGTOUWLQGCG-ZAEDXQPCSA-N 0 2 636.670 -0.714 1 0 KBAFLN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(CCC(=O)N[C@H](Cc4c[nH+]c[nH]4)C(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O ZINC000082140511 562739485 /nfs/dbraw/zinc/73/94/85/562739485.db2.gz XDBPGTOUWLQGCG-ZAEDXQPCSA-N 0 2 636.670 -0.714 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000084668419 562747572 /nfs/dbraw/zinc/74/75/72/562747572.db2.gz QSORSKBRCACUJO-CQHWMIAWSA-N 0 2 718.784 -0.704 1 0 KBAFLN Cn1c[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(NCc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000084668511 562747666 /nfs/dbraw/zinc/74/76/66/562747666.db2.gz YYZDKORWYOVZOU-LSCFUAHRSA-O 0 2 502.828 -0.457 1 0 KBAFLN Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(NCc3ccc(Cl)cc3)[nH]c(=O)c21 ZINC000084668511 562747665 /nfs/dbraw/zinc/74/76/65/562747665.db2.gz YYZDKORWYOVZOU-LSCFUAHRSA-O 0 2 502.828 -0.457 1 0 KBAFLN CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000084714064 562750945 /nfs/dbraw/zinc/75/09/45/562750945.db2.gz PHRGMKVNOYKZSN-APQLOABGSA-N 0 2 503.474 -0.218 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084756899 562752318 /nfs/dbraw/zinc/75/23/18/562752318.db2.gz XHYSUZKIPXYDBL-JPLJXNOCSA-N 0 2 619.651 -0.845 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084757193 562752380 /nfs/dbraw/zinc/75/23/80/562752380.db2.gz IOQMIGOOKHIODJ-LSCFUAHRSA-O 0 2 502.828 -0.781 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084757193 562752379 /nfs/dbraw/zinc/75/23/79/562752379.db2.gz IOQMIGOOKHIODJ-LSCFUAHRSA-O 0 2 502.828 -0.781 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCCc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084757195 562752383 /nfs/dbraw/zinc/75/23/83/562752383.db2.gz XHTWMTCCJRFTGH-SCFUHWHPSA-O 0 2 516.855 -0.391 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCCc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084757195 562752382 /nfs/dbraw/zinc/75/23/82/562752382.db2.gz XHTWMTCCJRFTGH-SCFUHWHPSA-O 0 2 516.855 -0.391 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084757201 562752401 /nfs/dbraw/zinc/75/24/01/562752401.db2.gz QWFXGVANFMDSMH-LSCFUAHRSA-O 0 2 518.827 -0.945 1 0 in-vitro KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084757201 562752400 /nfs/dbraw/zinc/75/24/00/562752400.db2.gz QWFXGVANFMDSMH-LSCFUAHRSA-O 0 2 518.827 -0.945 1 0 in-vitro KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(C(F)(F)F)cc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084758903 562752788 /nfs/dbraw/zinc/75/27/88/562752788.db2.gz DVJBJHIIUQVOJL-LSCFUAHRSA-O 0 2 552.379 -0.579 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(C(F)(F)F)cc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084758903 562752787 /nfs/dbraw/zinc/75/27/87/562752787.db2.gz DVJBJHIIUQVOJL-LSCFUAHRSA-O 0 2 552.379 -0.579 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Br)cc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084758934 562752765 /nfs/dbraw/zinc/75/27/65/562752765.db2.gz YCZIVALBOMAUFR-LSCFUAHRSA-O 0 2 563.278 -0.836 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Br)cc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084758934 562752764 /nfs/dbraw/zinc/75/27/64/562752764.db2.gz YCZIVALBOMAUFR-LSCFUAHRSA-O 0 2 563.278 -0.836 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)c(F)c1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084759181 562752831 /nfs/dbraw/zinc/75/28/31/562752831.db2.gz OSDHZJVAKUMRCL-LSCFUAHRSA-O 0 2 536.817 -0.806 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(CCOc1ccc(Cl)c(F)c1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084759181 562752830 /nfs/dbraw/zinc/75/28/30/562752830.db2.gz OSDHZJVAKUMRCL-LSCFUAHRSA-O 0 2 536.817 -0.806 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cc3cc(Cl)ccc3o1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084759183 562752845 /nfs/dbraw/zinc/75/28/45/562752845.db2.gz XCCLFPUBQTZIEH-SCFUHWHPSA-O 0 2 528.822 -0.229 1 0 KBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cc3cc(Cl)ccc3o1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000084759183 562752844 /nfs/dbraw/zinc/75/28/44/562752844.db2.gz XCCLFPUBQTZIEH-SCFUHWHPSA-O 0 2 528.822 -0.229 1 0 KBAFLN COC(=O)C1=C[C@@H]2CCC=C[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@]34OC(CCCO)=C5[NH2+]C=CC5=C3CC[C@@]2(O)[C@H]4O)[C@@H]1CC(=O)[O-] ZINC000085507232 565131101 /nfs/dbraw/zinc/13/11/01/565131101.db2.gz SEBCNWBXEVLRPG-AYUXYSQDSA-N 0 2 600.641 -0.625 1 0 biogenic,in-vitro KBAFLN COC(=O)C1=C[C@@H]2CCC=C[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@]34OC=C5[NH2+]C=CC5=C3CC[C@@]2(O)[C@H]4O)[C@@H]1CC(=O)[O-] ZINC000085507320 291628907 /nfs/dbraw/zinc/62/89/07/291628907.db2.gz AWXLVGNPHHYFAQ-NGULFYDQSA-N 0 2 542.561 -0.767 1 0 biogenic,in-vitro KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)o[n-]2)c1 ZINC000095538516 562754850 /nfs/dbraw/zinc/75/48/50/562754850.db2.gz NXCQPFBHQDPWNN-JYIQTIOUSA-N 0 2 808.825 -0.586 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=O)s[n-]2)c1 ZINC000095539331 562755009 /nfs/dbraw/zinc/75/50/09/562755009.db2.gz DONKJVWUNFPMMN-JYIQTIOUSA-N 0 2 824.893 -0.118 1 0 KBAFLN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C ZINC000095540750 562755938 /nfs/dbraw/zinc/75/59/38/562755938.db2.gz LBYOVEXRSFPIJR-CWWDYWKGSA-N 0 2 824.937 -0.539 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095542917 562756962 /nfs/dbraw/zinc/75/69/62/562756962.db2.gz LDMJWNBBZVQTRP-JYIQTIOUSA-N 0 2 768.800 -0.231 1 0 KBAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](CCCO[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O ZINC000095565142 562764555 /nfs/dbraw/zinc/76/45/55/562764555.db2.gz XPTBRYWPLPNNOG-GPXGYFQOSA-N 0 2 551.568 -0.498 1 0 KBAFLN O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH+](CCO[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O ZINC000095565143 562764571 /nfs/dbraw/zinc/76/45/71/562764571.db2.gz LGIFVLGQLSPGEV-TVLDRFKXSA-N 0 2 537.541 -0.888 1 0 KBAFLN CCOC(=O)[C@H](C)NP(=O)(CCOCCn1cnc2c1nc(N)[nH]c2=O)N[C@@H](C)C(=O)OCC ZINC000095583145 562772851 /nfs/dbraw/zinc/77/28/51/562772851.db2.gz DIWWJMKPUVMWEV-STQMWFEESA-N 0 2 501.481 -0.006 1 0 KBAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000095612919 562785915 /nfs/dbraw/zinc/78/59/15/562785915.db2.gz FZBBWULCGLQILA-JYIQTIOUSA-N 0 2 792.830 -0.749 1 0 KBAFLN O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)NS(=O)(=O)CC(F)(F)F ZINC000096299883 562796201 /nfs/dbraw/zinc/79/62/01/562796201.db2.gz QKXOSKAHSHXRAG-NSHDSACASA-N 0 2 513.520 -0.189 1 0 KBAFLN CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](c2ccc(O[P@](=O)([O-])O)cc2)NC(=O)[C@@H]([NH3+])CCCCNC1=O ZINC000096307590 562796385 /nfs/dbraw/zinc/79/63/85/562796385.db2.gz SZFCMVWIDWVDNT-WMIMKTLMSA-N 0 2 695.711 -0.737 1 0 KBAFLN CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](c2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)[C@@H]([NH3+])CCCCNC1=O ZINC000096307590 562796384 /nfs/dbraw/zinc/79/63/84/562796384.db2.gz SZFCMVWIDWVDNT-WMIMKTLMSA-N 0 2 695.711 -0.737 1 0 KBAFLN CCNC(=O)[C@H]1O[C@@H](N2CNc3c2nc(NCCc2ccc(CCC(=O)[O-])cc2)[nH+]c3N)[C@H](O)[C@@H]1O ZINC000096927516 562802632 /nfs/dbraw/zinc/80/26/32/562802632.db2.gz YGWIAZMCWHFUNU-RQXXJAGISA-N 0 2 501.544 -0.497 1 0 KBAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2s1 ZINC000143933099 562835384 /nfs/dbraw/zinc/83/53/84/562835384.db2.gz HYQLBKMLQGTBPX-SFHVURJKSA-N 0 2 576.700 -0.276 1 0 KBAFLN CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2s1 ZINC000143933099 562835383 /nfs/dbraw/zinc/83/53/83/562835383.db2.gz HYQLBKMLQGTBPX-SFHVURJKSA-N 0 2 576.700 -0.276 1 0 KBAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2s1 ZINC000143933311 562835424 /nfs/dbraw/zinc/83/54/24/562835424.db2.gz HYQLBKMLQGTBPX-GOSISDBHSA-N 0 2 576.700 -0.276 1 0 KBAFLN CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2s1 ZINC000143933311 562835423 /nfs/dbraw/zinc/83/54/23/562835423.db2.gz HYQLBKMLQGTBPX-GOSISDBHSA-N 0 2 576.700 -0.276 1 0 KBAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000144095370 562835785 /nfs/dbraw/zinc/83/57/85/562835785.db2.gz HLDQVCYYCGKHPM-IBGZPJMESA-N 0 2 554.676 -0.054 1 0 KBAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000144095370 562835784 /nfs/dbraw/zinc/83/57/84/562835784.db2.gz HLDQVCYYCGKHPM-IBGZPJMESA-N 0 2 554.676 -0.054 1 0 KBAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000144095573 562835779 /nfs/dbraw/zinc/83/57/79/562835779.db2.gz HLDQVCYYCGKHPM-LJQANCHMSA-N 0 2 554.676 -0.054 1 0 KBAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000144095573 562835778 /nfs/dbraw/zinc/83/57/78/562835778.db2.gz HLDQVCYYCGKHPM-LJQANCHMSA-N 0 2 554.676 -0.054 1 0 KBAFLN [NH2+]=C1N[C@@](c2cc[n+]([O-])cc2)(c2cccc(-c3cn(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cn3)c2)c2cccc(F)c21 ZINC000299854255 562891327 /nfs/dbraw/zinc/89/13/27/562891327.db2.gz WVQFLSDZRZEXOD-MIABJUDESA-N 0 2 577.525 -0.346 1 0 KBAFLN [NH2+]=C1N[C@](c2cc[n+]([O-])cc2)(c2cccc(-c3cn(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cn3)c2)c2cccc(F)c21 ZINC000299854256 562891311 /nfs/dbraw/zinc/89/13/11/562891311.db2.gz WVQFLSDZRZEXOD-NBYJONQWSA-N 0 2 577.525 -0.346 1 0 KBAFLN COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)[nH+]cc1CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000299854440 562891365 /nfs/dbraw/zinc/89/13/65/562891365.db2.gz YZCVATBMJUREPD-NCWRXXFHSA-N 0 2 510.891 -0.769 1 0 KBAFLN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccc(CC(=O)[O-])cc4Br)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299863218 562893819 /nfs/dbraw/zinc/89/38/19/562893819.db2.gz OXDQFSDLOJUORN-UGCAPWQASA-N 0 2 648.519 -0.213 1 0 KBAFLN CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(N)=O ZINC000653805019 562913656 /nfs/dbraw/zinc/91/36/56/562913656.db2.gz RYDNKPVXWYNDSH-FHWLQOOXSA-N 0 2 527.515 -0.705 1 0 KBAFLN CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(N)=O ZINC000653805019 562913655 /nfs/dbraw/zinc/91/36/55/562913655.db2.gz RYDNKPVXWYNDSH-FHWLQOOXSA-N 0 2 527.515 -0.705 1 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127722 562725904 /nfs/dbraw/zinc/72/59/04/562725904.db2.gz RPDWIGBBMZZTCX-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127722 562725903 /nfs/dbraw/zinc/72/59/03/562725903.db2.gz RPDWIGBBMZZTCX-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127722 562725902 /nfs/dbraw/zinc/72/59/02/562725902.db2.gz RPDWIGBBMZZTCX-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127722 562725901 /nfs/dbraw/zinc/72/59/01/562725901.db2.gz RPDWIGBBMZZTCX-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127993 562726015 /nfs/dbraw/zinc/72/60/15/562726015.db2.gz SUXOYCSJSPNFJE-QESAQDPVSA-N 0 2 724.776 -0.788 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127993 562726014 /nfs/dbraw/zinc/72/60/14/562726014.db2.gz SUXOYCSJSPNFJE-QESAQDPVSA-N 0 2 724.776 -0.788 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127993 562726013 /nfs/dbraw/zinc/72/60/13/562726013.db2.gz SUXOYCSJSPNFJE-QESAQDPVSA-N 0 2 724.776 -0.788 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127993 562726012 /nfs/dbraw/zinc/72/60/12/562726012.db2.gz SUXOYCSJSPNFJE-QESAQDPVSA-N 0 2 724.776 -0.788 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127998 562726002 /nfs/dbraw/zinc/72/60/02/562726002.db2.gz ZSEODMZSBMVOPR-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127998 562726001 /nfs/dbraw/zinc/72/60/01/562726001.db2.gz ZSEODMZSBMVOPR-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127998 562726000 /nfs/dbraw/zinc/72/60/00/562726000.db2.gz ZSEODMZSBMVOPR-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072127998 562725999 /nfs/dbraw/zinc/72/59/99/562725999.db2.gz ZSEODMZSBMVOPR-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072128622 562726145 /nfs/dbraw/zinc/72/61/45/562726145.db2.gz JLGXBXFZBCXYIL-QESAQDPVSA-N 0 2 724.776 -0.788 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072128622 562726144 /nfs/dbraw/zinc/72/61/44/562726144.db2.gz JLGXBXFZBCXYIL-QESAQDPVSA-N 0 2 724.776 -0.788 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072128622 562726143 /nfs/dbraw/zinc/72/61/43/562726143.db2.gz JLGXBXFZBCXYIL-QESAQDPVSA-N 0 2 724.776 -0.788 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072128622 562726142 /nfs/dbraw/zinc/72/61/42/562726142.db2.gz JLGXBXFZBCXYIL-QESAQDPVSA-N 0 2 724.776 -0.788 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072132805 562726919 /nfs/dbraw/zinc/72/69/19/562726919.db2.gz FNKYKYMKAYBOCY-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072132805 562726918 /nfs/dbraw/zinc/72/69/18/562726918.db2.gz FNKYKYMKAYBOCY-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072132805 562726917 /nfs/dbraw/zinc/72/69/17/562726917.db2.gz FNKYKYMKAYBOCY-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072132805 562726916 /nfs/dbraw/zinc/72/69/16/562726916.db2.gz FNKYKYMKAYBOCY-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072133987 562727093 /nfs/dbraw/zinc/72/70/93/562727093.db2.gz CFLJBSYYUIKRIB-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072133987 562727092 /nfs/dbraw/zinc/72/70/92/562727092.db2.gz CFLJBSYYUIKRIB-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072133987 562727091 /nfs/dbraw/zinc/72/70/91/562727091.db2.gz CFLJBSYYUIKRIB-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072133987 562727090 /nfs/dbraw/zinc/72/70/90/562727090.db2.gz CFLJBSYYUIKRIB-VJANTYMQSA-N 0 2 690.759 -0.985 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547835 562758927 /nfs/dbraw/zinc/75/89/27/562758927.db2.gz JYNZSBXGVNHQLA-BTDFZRAWSA-N 0 2 763.813 -0.307 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547835 562758926 /nfs/dbraw/zinc/75/89/26/562758926.db2.gz JYNZSBXGVNHQLA-BTDFZRAWSA-N 0 2 763.813 -0.307 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547835 562758925 /nfs/dbraw/zinc/75/89/25/562758925.db2.gz JYNZSBXGVNHQLA-BTDFZRAWSA-N 0 2 763.813 -0.307 3 0 KBAFLN CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547835 562758924 /nfs/dbraw/zinc/75/89/24/562758924.db2.gz JYNZSBXGVNHQLA-BTDFZRAWSA-N 0 2 763.813 -0.307 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547860 562758923 /nfs/dbraw/zinc/75/89/23/562758923.db2.gz UGJDUEQZDCZKIP-BTDFZRAWSA-N 0 2 763.813 -0.307 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547860 562758922 /nfs/dbraw/zinc/75/89/22/562758922.db2.gz UGJDUEQZDCZKIP-BTDFZRAWSA-N 0 2 763.813 -0.307 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547860 562758921 /nfs/dbraw/zinc/75/89/21/562758921.db2.gz UGJDUEQZDCZKIP-BTDFZRAWSA-N 0 2 763.813 -0.307 3 0 KBAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547860 562758920 /nfs/dbraw/zinc/75/89/20/562758920.db2.gz UGJDUEQZDCZKIP-BTDFZRAWSA-N 0 2 763.813 -0.307 3 0 KBAFLN