smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@H]2O)C1=O ZINC000026500062 561795260 /nfs/dbraw/zinc/79/52/60/561795260.db2.gz YLPFNSPUPARBLY-LTMIRXACSA-N 1 2 538.627 -1.177 1 0 KAAFLO CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(N)=[NH2+])[C@@H]2O)C1=O ZINC000026569554 561797785 /nfs/dbraw/zinc/79/77/85/561797785.db2.gz YLPFNSPUPARBLY-GWJPWWOOSA-N 1 2 538.627 -1.177 1 0 KAAFLO CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026646523 561807523 /nfs/dbraw/zinc/80/75/23/561807523.db2.gz KJLIYQGBYXLKMN-OBUPLIBYSA-N 1 2 582.659 -2.027 1 0 KAAFLO CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026646523 561807521 /nfs/dbraw/zinc/80/75/21/561807521.db2.gz KJLIYQGBYXLKMN-OBUPLIBYSA-N 1 2 582.659 -2.027 1 0 KAAFLO Nc1nc2c(c(=O)[nH]1)n(C[C@@H](O)C[NH+]1CCN(c3ccc(F)cc3)CC1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027109599 561841111 /nfs/dbraw/zinc/84/11/11/561841111.db2.gz KFUBCEJOUINCAM-PATGGNKXSA-N 1 2 535.533 -2.598 1 0 KAAFLO Nc1nc2c(c(=O)[nH]1)n(C[C@H](O)C[NH+]1CCN(c3ccc(F)cc3)CC1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027109601 561841145 /nfs/dbraw/zinc/84/11/45/561841145.db2.gz KFUBCEJOUINCAM-WNKGXHABSA-N 1 2 535.533 -2.598 1 0 KAAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[NH2+][C@H](C(=O)[O-])[C@@H](C)O ZINC000027210091 561846959 /nfs/dbraw/zinc/84/69/59/561846959.db2.gz COMSUSZOOWOYPV-PTKQQPMTSA-N 1 2 658.753 -1.505 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C ZINC000027562247 561870948 /nfs/dbraw/zinc/87/09/48/561870948.db2.gz PURRMXYPQRIZKW-ZBNLSIEYSA-N 1 2 690.803 -2.660 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C ZINC000027562247 561870946 /nfs/dbraw/zinc/87/09/46/561870946.db2.gz PURRMXYPQRIZKW-ZBNLSIEYSA-N 1 2 690.803 -2.660 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000027562265 561871047 /nfs/dbraw/zinc/87/10/47/561871047.db2.gz XCAWBIUNEPUWMR-NNOAOKEHSA-N 1 2 648.722 -3.684 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000027562265 561871045 /nfs/dbraw/zinc/87/10/45/561871045.db2.gz XCAWBIUNEPUWMR-NNOAOKEHSA-N 1 2 648.722 -3.684 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C)C(N)=O)c1ccccc1)C(C)C ZINC000027562275 561870998 /nfs/dbraw/zinc/87/09/98/561870998.db2.gz UVIRZTGCRKJBQP-HLPMGDECSA-N 1 2 724.820 -1.943 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C)C(N)=O)c1ccccc1)C(C)C ZINC000027562275 561870996 /nfs/dbraw/zinc/87/09/96/561870996.db2.gz UVIRZTGCRKJBQP-HLPMGDECSA-N 1 2 724.820 -1.943 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000027562564 561870990 /nfs/dbraw/zinc/87/09/90/561870990.db2.gz DLURFZOOMACLBT-BEOMXEAASA-N 1 2 719.801 -4.050 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000027562564 561870988 /nfs/dbraw/zinc/87/09/88/561870988.db2.gz DLURFZOOMACLBT-BEOMXEAASA-N 1 2 719.801 -4.050 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000027562860 561871166 /nfs/dbraw/zinc/87/11/66/561871166.db2.gz QTLUBFOJUWRLJZ-BKMLAKOTSA-N 1 2 564.644 -1.988 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(N)=O ZINC000027563483 561871379 /nfs/dbraw/zinc/87/13/79/561871379.db2.gz DRBANBLHQVVAFT-PHVMSBPJSA-N 1 2 548.645 -1.525 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(N)=O ZINC000027563483 561871377 /nfs/dbraw/zinc/87/13/77/561871377.db2.gz DRBANBLHQVVAFT-PHVMSBPJSA-N 1 2 548.645 -1.525 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CC(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027563485 561871407 /nfs/dbraw/zinc/87/14/07/561871407.db2.gz JSICPWBHSIWSFO-YLOCQNNFSA-N 1 2 647.778 -1.384 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CC(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027563485 561871406 /nfs/dbraw/zinc/87/14/06/561871406.db2.gz JSICPWBHSIWSFO-YLOCQNNFSA-N 1 2 647.778 -1.384 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)c1ccccc1)C(C)C ZINC000027564478 561871852 /nfs/dbraw/zinc/87/18/52/561871852.db2.gz UVIRZTGCRKJBQP-GTTSDJNJSA-N 1 2 724.820 -1.943 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)c1ccccc1)C(C)C ZINC000027564478 561871851 /nfs/dbraw/zinc/87/18/51/561871851.db2.gz UVIRZTGCRKJBQP-GTTSDJNJSA-N 1 2 724.820 -1.943 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027564618 561872021 /nfs/dbraw/zinc/87/20/21/561872021.db2.gz WNYJDCFTKYZIGA-IDHFNIEOSA-N 1 2 704.830 -2.270 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027564618 561872020 /nfs/dbraw/zinc/87/20/20/561872020.db2.gz WNYJDCFTKYZIGA-IDHFNIEOSA-N 1 2 704.830 -2.270 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027564670 561871986 /nfs/dbraw/zinc/87/19/86/561871986.db2.gz QHOGFQRFTVYXJJ-ACWNVDMZSA-N 1 2 732.884 -1.633 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027564670 561871984 /nfs/dbraw/zinc/87/19/84/561871984.db2.gz QHOGFQRFTVYXJJ-ACWNVDMZSA-N 1 2 732.884 -1.633 1 0 KAAFLO C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028768690 561960424 /nfs/dbraw/zinc/96/04/24/561960424.db2.gz VDWWLJRQDNTHJB-MXAMYCJDSA-N 1 2 675.700 -4.699 1 0 in-vitro KAAFLO NC(=O)[C@H]1O[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@@H]2CCC(=O)N2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028825510 561970823 /nfs/dbraw/zinc/97/08/23/561970823.db2.gz MRRQNAPDEGSTKX-PGYUAJGOSA-N 1 2 537.530 -4.884 1 0 KAAFLO NC(=O)[C@H]1O[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@@H]2CCC(=O)N2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028825510 561970821 /nfs/dbraw/zinc/97/08/21/561970821.db2.gz MRRQNAPDEGSTKX-PGYUAJGOSA-N 1 2 537.530 -4.884 1 0 KAAFLO NC(=O)[C@H]1O[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@@H]2CCC(=O)N2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028825511 561970912 /nfs/dbraw/zinc/97/09/12/561970912.db2.gz MRRQNAPDEGSTKX-VFBHAXDLSA-N 1 2 537.530 -4.884 1 0 KAAFLO NC(=O)[C@H]1O[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@@H]2CCC(=O)N2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028825511 561970910 /nfs/dbraw/zinc/97/09/10/561970910.db2.gz MRRQNAPDEGSTKX-VFBHAXDLSA-N 1 2 537.530 -4.884 1 0 KAAFLO C[C@H](NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc(N)nc([C@@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396822 562018740 /nfs/dbraw/zinc/01/87/40/562018740.db2.gz DWBCJNOVGHHBAQ-OHBODLIOSA-N 1 2 519.523 -3.969 1 0 KAAFLO C[C@H](NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc(N)nc([C@@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396822 562018739 /nfs/dbraw/zinc/01/87/39/562018739.db2.gz DWBCJNOVGHHBAQ-OHBODLIOSA-N 1 2 519.523 -3.969 1 0 KAAFLO C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc(N)nc([C@@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396825 562018708 /nfs/dbraw/zinc/01/87/08/562018708.db2.gz DWBCJNOVGHHBAQ-IXLVHKGHSA-N 1 2 519.523 -3.969 1 0 KAAFLO C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc(N)nc([C@@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396825 562018707 /nfs/dbraw/zinc/01/87/07/562018707.db2.gz DWBCJNOVGHHBAQ-IXLVHKGHSA-N 1 2 519.523 -3.969 1 0 KAAFLO C[C@H](NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396828 562018766 /nfs/dbraw/zinc/01/87/66/562018766.db2.gz DWBCJNOVGHHBAQ-PDEGPIFNSA-N 1 2 519.523 -3.969 1 0 KAAFLO C[C@H](NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396828 562018764 /nfs/dbraw/zinc/01/87/64/562018764.db2.gz DWBCJNOVGHHBAQ-PDEGPIFNSA-N 1 2 519.523 -3.969 1 0 KAAFLO C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396831 562018834 /nfs/dbraw/zinc/01/88/34/562018834.db2.gz DWBCJNOVGHHBAQ-VGDYDELISA-N 1 2 519.523 -3.969 1 0 KAAFLO C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396831 562018833 /nfs/dbraw/zinc/01/88/33/562018833.db2.gz DWBCJNOVGHHBAQ-VGDYDELISA-N 1 2 519.523 -3.969 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@H](C)C(=O)[O-] ZINC000029466104 562024426 /nfs/dbraw/zinc/02/44/26/562024426.db2.gz QTLUBFOJUWRLJZ-QHHVJCQQSA-N 1 2 564.644 -1.988 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@H](C)C(N)=O)C(C)C ZINC000029467450 562024728 /nfs/dbraw/zinc/02/47/28/562024728.db2.gz FXXVHTJXIJHJNZ-DIEZWCIUSA-N 1 2 676.776 -2.906 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@H](C)C(N)=O)C(C)C ZINC000029467450 562024726 /nfs/dbraw/zinc/02/47/26/562024726.db2.gz FXXVHTJXIJHJNZ-DIEZWCIUSA-N 1 2 676.776 -2.906 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(N)=O)C(C)C ZINC000029469638 562025355 /nfs/dbraw/zinc/02/53/55/562025355.db2.gz DLURFZOOMACLBT-MNVZNREXSA-N 1 2 719.801 -4.050 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C)C(N)=O)C(C)C ZINC000029469638 562025354 /nfs/dbraw/zinc/02/53/54/562025354.db2.gz DLURFZOOMACLBT-MNVZNREXSA-N 1 2 719.801 -4.050 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C)C(N)=O)C(C)C)C(C)C ZINC000029469688 562025286 /nfs/dbraw/zinc/02/52/86/562025286.db2.gz PURRMXYPQRIZKW-ODLIUFHBSA-N 1 2 690.803 -2.660 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C)C(N)=O)C(C)C)C(C)C ZINC000029469688 562025284 /nfs/dbraw/zinc/02/52/84/562025284.db2.gz PURRMXYPQRIZKW-ODLIUFHBSA-N 1 2 690.803 -2.660 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CC(C)C)C(=O)N[C@H](C)C(N)=O ZINC000029471687 562025693 /nfs/dbraw/zinc/02/56/93/562025693.db2.gz JSICPWBHSIWSFO-NJVFYAERSA-N 1 2 647.778 -1.384 1 0 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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(N)=O)c1 ZINC000049937657 562694980 /nfs/dbraw/zinc/69/49/80/562694980.db2.gz UGOGGURLWNJMSM-WBAQKLHDSA-N 1 2 707.793 -1.246 1 0 KAAFLO NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000049942284 562695427 /nfs/dbraw/zinc/69/54/27/562695427.db2.gz NWHXIKYRZCXJTP-LSBAASHUSA-N 1 2 687.755 -2.195 1 0 KAAFLO NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000049942284 562695426 /nfs/dbraw/zinc/69/54/26/562695426.db2.gz NWHXIKYRZCXJTP-LSBAASHUSA-N 1 2 687.755 -2.195 1 0 KAAFLO O=C(C[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000066251859 562714587 /nfs/dbraw/zinc/71/45/87/562714587.db2.gz NJVQDIIMSWPQTR-JAPRCMHLSA-N 1 2 556.529 -5.187 1 0 KAAFLO O=C(C[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000066251859 562714586 /nfs/dbraw/zinc/71/45/86/562714586.db2.gz NJVQDIIMSWPQTR-JAPRCMHLSA-N 1 2 556.529 -5.187 1 0 KAAFLO O=C(C[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000066252531 562714794 /nfs/dbraw/zinc/71/47/94/562714794.db2.gz NJVQDIIMSWPQTR-GMZBSOFCSA-N 1 2 556.529 -5.187 1 0 KAAFLO O=C(C[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000066252531 562714793 /nfs/dbraw/zinc/71/47/93/562714793.db2.gz NJVQDIIMSWPQTR-GMZBSOFCSA-N 1 2 556.529 -5.187 1 0 KAAFLO O=C(C[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000066258444 562714926 /nfs/dbraw/zinc/71/49/26/562714926.db2.gz GVDNKBBSSVTAKR-JAPRCMHLSA-N 1 2 554.513 -5.406 1 0 KAAFLO O=C(C[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000066258444 562714925 /nfs/dbraw/zinc/71/49/25/562714925.db2.gz GVDNKBBSSVTAKR-JAPRCMHLSA-N 1 2 554.513 -5.406 1 0 KAAFLO O=C(C[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000066258445 562714932 /nfs/dbraw/zinc/71/49/32/562714932.db2.gz GVDNKBBSSVTAKR-GMZBSOFCSA-N 1 2 554.513 -5.406 1 0 KAAFLO O=C(C[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000066258445 562714931 /nfs/dbraw/zinc/71/49/31/562714931.db2.gz GVDNKBBSSVTAKR-GMZBSOFCSA-N 1 2 554.513 -5.406 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@@H](C)C(N)=O)CCCC1)C(C)C ZINC000072135032 562727458 /nfs/dbraw/zinc/72/74/58/562727458.db2.gz YHDALKZPBBZCRM-DYJOPPPLSA-N 1 2 702.814 -2.371 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@@H](C)C(N)=O)CCCC1)C(C)C ZINC000072135032 562727457 /nfs/dbraw/zinc/72/74/57/562727457.db2.gz YHDALKZPBBZCRM-DYJOPPPLSA-N 1 2 702.814 -2.371 1 0 KAAFLO 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)N1CCCC1 ZINC000082158007 562741065 /nfs/dbraw/zinc/74/10/65/562741065.db2.gz CCUWUIURHVXTBE-DZKIICNBSA-N 1 2 525.582 -1.034 1 0 KAAFLO CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095535715 562753787 /nfs/dbraw/zinc/75/37/87/562753787.db2.gz HNOBODBWECUFFJ-NICUNNCGSA-N 1 2 804.951 -2.037 1 0 KAAFLO CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095535715 562753786 /nfs/dbraw/zinc/75/37/86/562753786.db2.gz HNOBODBWECUFFJ-NICUNNCGSA-N 1 2 804.951 -2.037 1 0 KAAFLO CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095535721 562753794 /nfs/dbraw/zinc/75/37/94/562753794.db2.gz NQOZTPHGDZQGJU-MTSFBONFSA-N 1 2 808.939 -3.162 1 0 KAAFLO CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095535721 562753793 /nfs/dbraw/zinc/75/37/93/562753793.db2.gz NQOZTPHGDZQGJU-MTSFBONFSA-N 1 2 808.939 -3.162 1 0 KAAFLO CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095535750 562753802 /nfs/dbraw/zinc/75/38/02/562753802.db2.gz CGWCQBMZDDPOBW-KTHKBMNISA-N 1 2 794.912 -3.551 1 0 KAAFLO CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095535750 562753801 /nfs/dbraw/zinc/75/38/01/562753801.db2.gz CGWCQBMZDDPOBW-KTHKBMNISA-N 1 2 794.912 -3.551 1 0 KAAFLO CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095538415 562754744 /nfs/dbraw/zinc/75/47/44/562754744.db2.gz FVHYBHYYQPXNBK-CGZLHFDMSA-N 1 2 778.913 -2.523 1 0 KAAFLO CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095538415 562754743 /nfs/dbraw/zinc/75/47/43/562754743.db2.gz FVHYBHYYQPXNBK-CGZLHFDMSA-N 1 2 778.913 -2.523 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])[C@@H](C)O ZINC000095538477 562754818 /nfs/dbraw/zinc/75/48/18/562754818.db2.gz QXIXYOFXQIPJNH-KBOPZBDESA-N 1 2 808.939 -3.162 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])[C@@H](C)O ZINC000095538477 562754817 /nfs/dbraw/zinc/75/48/17/562754817.db2.gz QXIXYOFXQIPJNH-KBOPZBDESA-N 1 2 808.939 -3.162 1 0 KAAFLO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095540771 562755975 /nfs/dbraw/zinc/75/59/75/562755975.db2.gz KPKLKHNZIHLGRE-YNTMFAKQSA-N 1 2 758.834 -2.940 1 0 KAAFLO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095540771 562755974 /nfs/dbraw/zinc/75/59/74/562755974.db2.gz KPKLKHNZIHLGRE-YNTMFAKQSA-N 1 2 758.834 -2.940 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095540781 562756000 /nfs/dbraw/zinc/75/60/00/562756000.db2.gz HNQRVDUHKUYQHY-DQGGMIFGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095540781 562755999 /nfs/dbraw/zinc/75/59/99/562755999.db2.gz HNQRVDUHKUYQHY-DQGGMIFGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095541376 562756034 /nfs/dbraw/zinc/75/60/34/562756034.db2.gz HNQRVDUHKUYQHY-AZCRNNOYSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095541376 562756033 /nfs/dbraw/zinc/75/60/33/562756033.db2.gz HNQRVDUHKUYQHY-AZCRNNOYSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095541585 562756190 /nfs/dbraw/zinc/75/61/90/562756190.db2.gz HNQRVDUHKUYQHY-OXZBAMKGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095541585 562756189 /nfs/dbraw/zinc/75/61/89/562756189.db2.gz HNQRVDUHKUYQHY-OXZBAMKGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095542035 562756495 /nfs/dbraw/zinc/75/64/95/562756495.db2.gz HNQRVDUHKUYQHY-JHKALWOVSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095542035 562756494 /nfs/dbraw/zinc/75/64/94/562756494.db2.gz HNQRVDUHKUYQHY-JHKALWOVSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095542404 562756720 /nfs/dbraw/zinc/75/67/20/562756720.db2.gz HNQRVDUHKUYQHY-OYHORMKUSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095542404 562756719 /nfs/dbraw/zinc/75/67/19/562756719.db2.gz HNQRVDUHKUYQHY-OYHORMKUSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095542522 562756788 /nfs/dbraw/zinc/75/67/88/562756788.db2.gz HNQRVDUHKUYQHY-DLCDSXJVSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095542522 562756787 /nfs/dbraw/zinc/75/67/87/562756787.db2.gz HNQRVDUHKUYQHY-DLCDSXJVSA-N 1 2 744.832 -2.846 1 0 KAAFLO 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)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1 ZINC000095543009 562757019 /nfs/dbraw/zinc/75/70/19/562757019.db2.gz CLHGRAHPLPVFAC-WBAQKLHDSA-N 1 2 800.846 -1.984 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095543019 562757012 /nfs/dbraw/zinc/75/70/12/562757012.db2.gz HNQRVDUHKUYQHY-HFBCXCLPSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095543019 562757011 /nfs/dbraw/zinc/75/70/11/562757011.db2.gz HNQRVDUHKUYQHY-HFBCXCLPSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095543044 562757055 /nfs/dbraw/zinc/75/70/55/562757055.db2.gz HNQRVDUHKUYQHY-HFDWIEFGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095543044 562757054 /nfs/dbraw/zinc/75/70/54/562757054.db2.gz HNQRVDUHKUYQHY-HFDWIEFGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095543111 562757078 /nfs/dbraw/zinc/75/70/78/562757078.db2.gz HNQRVDUHKUYQHY-PRDVQWLOSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095543111 562757077 /nfs/dbraw/zinc/75/70/77/562757077.db2.gz HNQRVDUHKUYQHY-PRDVQWLOSA-N 1 2 744.832 -2.846 1 0 KAAFLO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095548280 562759236 /nfs/dbraw/zinc/75/92/36/562759236.db2.gz KPKLKHNZIHLGRE-GIIACPISSA-N 1 2 758.834 -2.940 1 0 KAAFLO CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095548280 562759235 /nfs/dbraw/zinc/75/92/35/562759235.db2.gz KPKLKHNZIHLGRE-GIIACPISSA-N 1 2 758.834 -2.940 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548298 562759231 /nfs/dbraw/zinc/75/92/31/562759231.db2.gz HNQRVDUHKUYQHY-JQZXIOIQSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548298 562759230 /nfs/dbraw/zinc/75/92/30/562759230.db2.gz HNQRVDUHKUYQHY-JQZXIOIQSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548299 562759223 /nfs/dbraw/zinc/75/92/23/562759223.db2.gz HNQRVDUHKUYQHY-JRBASJLZSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548299 562759222 /nfs/dbraw/zinc/75/92/22/562759222.db2.gz HNQRVDUHKUYQHY-JRBASJLZSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548302 562759277 /nfs/dbraw/zinc/75/92/77/562759277.db2.gz HNQRVDUHKUYQHY-NHYJECHLSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548302 562759276 /nfs/dbraw/zinc/75/92/76/562759276.db2.gz HNQRVDUHKUYQHY-NHYJECHLSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548314 562759261 /nfs/dbraw/zinc/75/92/61/562759261.db2.gz HNQRVDUHKUYQHY-YNTGQKLOSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548314 562759260 /nfs/dbraw/zinc/75/92/60/562759260.db2.gz HNQRVDUHKUYQHY-YNTGQKLOSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548315 562759253 /nfs/dbraw/zinc/75/92/53/562759253.db2.gz HNQRVDUHKUYQHY-JFOHGXHASA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548315 562759252 /nfs/dbraw/zinc/75/92/52/562759252.db2.gz HNQRVDUHKUYQHY-JFOHGXHASA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548318 562759271 /nfs/dbraw/zinc/75/92/71/562759271.db2.gz HNQRVDUHKUYQHY-XFASLETNSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548318 562759270 /nfs/dbraw/zinc/75/92/70/562759270.db2.gz HNQRVDUHKUYQHY-XFASLETNSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548352 562759282 /nfs/dbraw/zinc/75/92/82/562759282.db2.gz HNQRVDUHKUYQHY-PFDHNPLJSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548352 562759281 /nfs/dbraw/zinc/75/92/81/562759281.db2.gz HNQRVDUHKUYQHY-PFDHNPLJSA-N 1 2 744.832 -2.846 1 0 KAAFLO CC(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095549015 562759703 /nfs/dbraw/zinc/75/97/03/562759703.db2.gz OGJYSLUEJONRDB-BCAOEVRMSA-N 1 2 808.939 -3.161 1 0 KAAFLO CC(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095549015 562759702 /nfs/dbraw/zinc/75/97/02/562759702.db2.gz OGJYSLUEJONRDB-BCAOEVRMSA-N 1 2 808.939 -3.161 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095549230 562759824 /nfs/dbraw/zinc/75/98/24/562759824.db2.gz HNQRVDUHKUYQHY-LSYLRQOFSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095549230 562759823 /nfs/dbraw/zinc/75/98/23/562759823.db2.gz HNQRVDUHKUYQHY-LSYLRQOFSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095549243 562759839 /nfs/dbraw/zinc/75/98/39/562759839.db2.gz HNQRVDUHKUYQHY-PLFWLVBQSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095549243 562759838 /nfs/dbraw/zinc/75/98/38/562759838.db2.gz HNQRVDUHKUYQHY-PLFWLVBQSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095549244 562759857 /nfs/dbraw/zinc/75/98/57/562759857.db2.gz HNQRVDUHKUYQHY-NWYALFIFSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095549244 562759856 /nfs/dbraw/zinc/75/98/56/562759856.db2.gz HNQRVDUHKUYQHY-NWYALFIFSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095549260 562759848 /nfs/dbraw/zinc/75/98/48/562759848.db2.gz HNQRVDUHKUYQHY-ULUWBBDRSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095549260 562759847 /nfs/dbraw/zinc/75/98/47/562759847.db2.gz HNQRVDUHKUYQHY-ULUWBBDRSA-N 1 2 744.832 -2.846 1 0 KAAFLO CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000095551606 562760352 /nfs/dbraw/zinc/76/03/52/562760352.db2.gz KZYRLJQBYUQFFA-OEPYWMGDSA-N 1 2 794.872 -5.496 1 0 KAAFLO CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000095551606 562760351 /nfs/dbraw/zinc/76/03/51/562760351.db2.gz KZYRLJQBYUQFFA-OEPYWMGDSA-N 1 2 794.872 -5.496 1 0 KAAFLO CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@H]1CCCCNC1=O ZINC000095563659 562764017 /nfs/dbraw/zinc/76/40/17/562764017.db2.gz RSMGOSPWIVAHLY-WRWRJPAWSA-N 1 2 691.831 -1.020 1 0 KAAFLO CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@H]1CCCCNC1=O ZINC000095563659 562764016 /nfs/dbraw/zinc/76/40/16/562764016.db2.gz RSMGOSPWIVAHLY-WRWRJPAWSA-N 1 2 691.831 -1.020 1 0 KAAFLO CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CC[N@H+]3C)C1O5 ZINC000095574705 562770070 /nfs/dbraw/zinc/77/00/70/562770070.db2.gz RKXDQMHWZITBEE-ZYGMWPOSSA-N 1 2 631.727 -1.157 1 0 KAAFLO CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CC[N@@H+]3C)C1O5 ZINC000095574705 562770069 /nfs/dbraw/zinc/77/00/69/562770069.db2.gz RKXDQMHWZITBEE-ZYGMWPOSSA-N 1 2 631.727 -1.157 1 0 KAAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCO)N[C@H]1C(=O)NCCNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCO)SC1(C)C ZINC000095610911 562784656 /nfs/dbraw/zinc/78/46/56/562784656.db2.gz BFFIPVLTEGEZDJ-HTCODBRUSA-N 1 2 815.032 -1.490 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611150 562784851 /nfs/dbraw/zinc/78/48/51/562784851.db2.gz HNQRVDUHKUYQHY-KYHHALJESA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611150 562784850 /nfs/dbraw/zinc/78/48/50/562784850.db2.gz HNQRVDUHKUYQHY-KYHHALJESA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611243 562784912 /nfs/dbraw/zinc/78/49/12/562784912.db2.gz HNQRVDUHKUYQHY-KZQIJMTJSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611243 562784911 /nfs/dbraw/zinc/78/49/11/562784911.db2.gz HNQRVDUHKUYQHY-KZQIJMTJSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611244 562784904 /nfs/dbraw/zinc/78/49/04/562784904.db2.gz HNQRVDUHKUYQHY-DDBGIMTGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611244 562784903 /nfs/dbraw/zinc/78/49/03/562784903.db2.gz HNQRVDUHKUYQHY-DDBGIMTGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611248 562784941 /nfs/dbraw/zinc/78/49/41/562784941.db2.gz HNQRVDUHKUYQHY-MASZLTEFSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611248 562784940 /nfs/dbraw/zinc/78/49/40/562784940.db2.gz HNQRVDUHKUYQHY-MASZLTEFSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611249 562784931 /nfs/dbraw/zinc/78/49/31/562784931.db2.gz HNQRVDUHKUYQHY-HSQNVRHTSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611249 562784930 /nfs/dbraw/zinc/78/49/30/562784930.db2.gz HNQRVDUHKUYQHY-HSQNVRHTSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611393 562784997 /nfs/dbraw/zinc/78/49/97/562784997.db2.gz HNQRVDUHKUYQHY-GWVYKECKSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611393 562784996 /nfs/dbraw/zinc/78/49/96/562784996.db2.gz HNQRVDUHKUYQHY-GWVYKECKSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095613716 562786483 /nfs/dbraw/zinc/78/64/83/562786483.db2.gz HNQRVDUHKUYQHY-NPJMLQJUSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095613716 562786482 /nfs/dbraw/zinc/78/64/82/562786482.db2.gz HNQRVDUHKUYQHY-NPJMLQJUSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095613717 562786473 /nfs/dbraw/zinc/78/64/73/562786473.db2.gz HNQRVDUHKUYQHY-KUEHFBCJSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095613717 562786472 /nfs/dbraw/zinc/78/64/72/562786472.db2.gz HNQRVDUHKUYQHY-KUEHFBCJSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095614560 562786689 /nfs/dbraw/zinc/78/66/89/562786689.db2.gz HNQRVDUHKUYQHY-DYRSJPJJSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095614560 562786688 /nfs/dbraw/zinc/78/66/88/562786688.db2.gz HNQRVDUHKUYQHY-DYRSJPJJSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095614568 562786751 /nfs/dbraw/zinc/78/67/51/562786751.db2.gz HNQRVDUHKUYQHY-VCXBPWIGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095614568 562786750 /nfs/dbraw/zinc/78/67/50/562786750.db2.gz HNQRVDUHKUYQHY-VCXBPWIGSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095614656 562786813 /nfs/dbraw/zinc/78/68/13/562786813.db2.gz HNQRVDUHKUYQHY-WRUQEBNYSA-N 1 2 744.832 -2.846 1 0 KAAFLO CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095614656 562786812 /nfs/dbraw/zinc/78/68/12/562786812.db2.gz HNQRVDUHKUYQHY-WRUQEBNYSA-N 1 2 744.832 -2.846 1 0 KAAFLO CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])[C@@H](C)O)[C@@H](C)O ZINC000096283728 562794933 /nfs/dbraw/zinc/79/49/33/562794933.db2.gz ZEKXKFLIPJYMNJ-FCVRGQDJSA-N 1 2 782.897 -3.588 1 0 KAAFLO CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])[C@@H](C)O)[C@@H](C)O ZINC000096283728 562794932 /nfs/dbraw/zinc/79/49/32/562794932.db2.gz ZEKXKFLIPJYMNJ-FCVRGQDJSA-N 1 2 782.897 -3.588 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000096283731 562794924 /nfs/dbraw/zinc/79/49/24/562794924.db2.gz HIFRLGDCEFMVFP-JRRSVIDUSA-N 1 2 847.993 -2.100 1 0 KAAFLO CSCC[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000096283731 562794923 /nfs/dbraw/zinc/79/49/23/562794923.db2.gz HIFRLGDCEFMVFP-JRRSVIDUSA-N 1 2 847.993 -2.100 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000096902687 562797566 /nfs/dbraw/zinc/79/75/66/562797566.db2.gz GIYBXWQJXMSYRJ-ZFSCCRLFSA-N 1 2 702.814 -2.516 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000096902687 562797565 /nfs/dbraw/zinc/79/75/65/562797565.db2.gz GIYBXWQJXMSYRJ-ZFSCCRLFSA-N 1 2 702.814 -2.516 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000096902688 562797572 /nfs/dbraw/zinc/79/75/72/562797572.db2.gz GIYBXWQJXMSYRJ-JOGWRITNSA-N 1 2 702.814 -2.516 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000096902688 562797571 /nfs/dbraw/zinc/79/75/71/562797571.db2.gz GIYBXWQJXMSYRJ-JOGWRITNSA-N 1 2 702.814 -2.516 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000096902689 562797589 /nfs/dbraw/zinc/79/75/89/562797589.db2.gz GIYBXWQJXMSYRJ-PFIGNPJRSA-N 1 2 702.814 -2.516 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000096902689 562797588 /nfs/dbraw/zinc/79/75/88/562797588.db2.gz GIYBXWQJXMSYRJ-PFIGNPJRSA-N 1 2 702.814 -2.516 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000096902690 562797582 /nfs/dbraw/zinc/79/75/82/562797582.db2.gz GIYBXWQJXMSYRJ-SVHBILBHSA-N 1 2 702.814 -2.516 1 0 KAAFLO CC(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O)C(C)C ZINC000096902690 562797581 /nfs/dbraw/zinc/79/75/81/562797581.db2.gz GIYBXWQJXMSYRJ-SVHBILBHSA-N 1 2 702.814 -2.516 1 0 KAAFLO [NH2+]=C1NCCC[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=C(O)N1 ZINC000096902816 562797675 /nfs/dbraw/zinc/79/76/75/562797675.db2.gz QPJXYZMKAFDSFD-XSLAGTTESA-N 1 2 619.636 -5.065 1 0 KAAFLO C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1[NH2+]CCC1=O)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000100945157 562808549 /nfs/dbraw/zinc/80/85/49/562808549.db2.gz ZFBNUJWTCZJGFC-QOPOCTTISA-N 1 2 572.663 -1.161 1 0 KAAFLO [NH3+]CCCC[C@H](NC(=O)[C@@H]1[NH2+]CCC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000101344693 562810377 /nfs/dbraw/zinc/81/03/77/562810377.db2.gz BROFKZSLLHBGFZ-XFGYDDDFSA-N 1 2 558.636 -1.550 1 0 KAAFLO COC(=O)[C@H]1[C@@H](c2ccccc2OC)[NH2+][C@H]2C(=O)N(CC(=O)NC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)[C@H]21 ZINC000102926327 562813522 /nfs/dbraw/zinc/81/35/22/562813522.db2.gz ORRIRASZQIVZQM-JTSLJLPZSA-N 1 2 587.542 -3.232 1 0 KAAFLO Nc1nc2c(c(=O)[nH]1)n(C[C@@H](O)C[NH+]1CCN(c3ccc(F)cc3)CC1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000139451763 562832461 /nfs/dbraw/zinc/83/24/61/562832461.db2.gz KFUBCEJOUINCAM-UQEZQTQMSA-N 1 2 535.533 -2.598 1 0 KAAFLO Nc1nc2c(c(=O)[nH]1)n(C[C@H](O)C[NH+]1CCN(c3ccc(F)cc3)CC1)c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000139451909 562832453 /nfs/dbraw/zinc/83/24/53/562832453.db2.gz KFUBCEJOUINCAM-SQDDPSDBSA-N 1 2 535.533 -2.598 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000139500297 562832548 /nfs/dbraw/zinc/83/25/48/562832548.db2.gz IVARWCKCCBGZOD-VWTBICAHSA-N 1 2 608.697 -1.541 1 0 KAAFLO CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000139500297 562832547 /nfs/dbraw/zinc/83/25/47/562832547.db2.gz IVARWCKCCBGZOD-VWTBICAHSA-N 1 2 608.697 -1.541 1 0 KAAFLO CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CN(C(N)=O)C(N)=[NH+]1)C(=O)[O-] ZINC000169327850 562858178 /nfs/dbraw/zinc/85/81/78/562858178.db2.gz KTOQSCPKEQMTEY-MCPSUGDUSA-N 1 2 518.572 -4.479 1 0 KAAFLO CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CN(C(N)=O)C(N)=[NH+]1)C(=O)[O-] ZINC000169327851 562858195 /nfs/dbraw/zinc/85/81/95/562858195.db2.gz KTOQSCPKEQMTEY-HBZWOSMOSA-N 1 2 518.572 -4.479 1 0 KAAFLO [NH2+]=C1N[C@@]23[C@H]([C@H]4NC(=[NH2+])N2C[C@](OS(=O)(=O)[O-])(C[C@H]2[C@@H](CO)CON2C4=O)C3(O)O)N1COC(=O)NO ZINC000197385649 562872585 /nfs/dbraw/zinc/87/25/85/562872585.db2.gz BJJIKPMJNDTIHW-FGWFJEOOSA-N 1 2 552.479 -5.839 1 0 KAAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000066129001 562712856 /nfs/dbraw/zinc/71/28/56/562712856.db2.gz SKUSQODEOIRVJT-VGWMRTNUSA-N 1 2 620.668 -2.493 3 0 KAAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000066129001 562712855 /nfs/dbraw/zinc/71/28/55/562712855.db2.gz SKUSQODEOIRVJT-VGWMRTNUSA-N 1 2 620.668 -2.493 3 0 KAAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000066129001 562712854 /nfs/dbraw/zinc/71/28/54/562712854.db2.gz SKUSQODEOIRVJT-VGWMRTNUSA-N 1 2 620.668 -2.493 3 0 KAAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CO)C(=O)[O-] ZINC000066129001 562712853 /nfs/dbraw/zinc/71/28/53/562712853.db2.gz SKUSQODEOIRVJT-VGWMRTNUSA-N 1 2 620.668 -2.493 3 0 KAAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000066129095 562712880 /nfs/dbraw/zinc/71/28/80/562712880.db2.gz CWDHQVUFCCJCAM-VGWMRTNUSA-N 1 2 604.669 -1.466 3 0 KAAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000066129095 562712879 /nfs/dbraw/zinc/71/28/79/562712879.db2.gz CWDHQVUFCCJCAM-VGWMRTNUSA-N 1 2 604.669 -1.466 3 0 KAAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000066129095 562712878 /nfs/dbraw/zinc/71/28/78/562712878.db2.gz CWDHQVUFCCJCAM-VGWMRTNUSA-N 1 2 604.669 -1.466 3 0 KAAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000066129095 562712877 /nfs/dbraw/zinc/71/28/77/562712877.db2.gz CWDHQVUFCCJCAM-VGWMRTNUSA-N 1 2 604.669 -1.466 3 0 KAAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000066129290 562712928 /nfs/dbraw/zinc/71/29/28/562712928.db2.gz HIMSOEBEJDBJQR-VGWMRTNUSA-N 1 2 604.669 -1.466 3 0 KAAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000066129290 562712927 /nfs/dbraw/zinc/71/29/27/562712927.db2.gz HIMSOEBEJDBJQR-VGWMRTNUSA-N 1 2 604.669 -1.466 3 0 KAAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000066129290 562712926 /nfs/dbraw/zinc/71/29/26/562712926.db2.gz HIMSOEBEJDBJQR-VGWMRTNUSA-N 1 2 604.669 -1.466 3 0 KAAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000066129290 562712925 /nfs/dbraw/zinc/71/29/25/562712925.db2.gz HIMSOEBEJDBJQR-VGWMRTNUSA-N 1 2 604.669 -1.466 3 0 KAAFLO