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](N)CNC(=O)C(=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 ZINC000003947783 561690143 /nfs/dbraw/zinc/69/01/43/561690143.db2.gz WZJHGCSWOYSTGN-WBAQKLHDSA-N -3 0 728.756 -0.690 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)C(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000003947784 561690092 /nfs/dbraw/zinc/69/00/92/561690092.db2.gz DSVYOEPSJURYHQ-WBAQKLHDSA-N -2 0 684.747 -0.389 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000003986720 561692940 /nfs/dbraw/zinc/69/29/40/561692940.db2.gz FOEYBHHGUJYFBZ-WBAQKLHDSA-N -2 0 708.777 -0.646 1 0 KBAFRL O=c1c2ccccc2ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000003989111 561693160 /nfs/dbraw/zinc/69/31/60/561693160.db2.gz VNYFQXUDSXOXNV-HKUMRIAESA-N -4 0 517.213 -0.036 1 0 KBAFRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)N2 ZINC000004098014 571686243 /nfs/dbraw/zinc/68/62/43/571686243.db2.gz ZAOGJXDWOQXFBW-ILXRZTDVSA-N -3 0 574.551 -0.932 1 0 endogenous,in-man KBAFRL Nc1nc(=O)c2c([nH]1)NC[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)N2 ZINC000004098015 571686014 /nfs/dbraw/zinc/68/60/14/571686014.db2.gz ZAOGJXDWOQXFBW-QLFBSQMISA-N -3 0 574.551 -0.932 1 0 endogenous,in-man KBAFRL Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O ZINC000004475127 561695008 /nfs/dbraw/zinc/69/50/08/561695008.db2.gz RNGCVFCOKZEZFL-FTWQFJAYSA-N -4 0 541.627 -0.976 1 0 KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000005372690 561695666 /nfs/dbraw/zinc/69/56/66/561695666.db2.gz XYYCIYYWAVAWDS-GJZGRUSLSA-N -3 0 569.535 -0.772 1 0 in-vivo KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000005372693 561695740 /nfs/dbraw/zinc/69/57/40/561695740.db2.gz XYYCIYYWAVAWDS-CABCVRRESA-N -3 0 569.535 -0.772 1 0 in-vivo KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005385826 561695737 /nfs/dbraw/zinc/69/57/37/561695737.db2.gz GCHKEUJNMCBNBS-HOTGVXAUSA-N -3 0 583.562 -0.382 1 0 in-vivo KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005385827 561695809 /nfs/dbraw/zinc/69/58/09/561695809.db2.gz GCHKEUJNMCBNBS-CVEARBPZSA-N -3 0 583.562 -0.382 1 0 in-vivo KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000005385829 561695747 /nfs/dbraw/zinc/69/57/47/561695747.db2.gz FACPCDZDGSEZOG-GJZGRUSLSA-N -3 0 569.535 -0.772 1 0 in-vivo KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1 ZINC000005385830 561695818 /nfs/dbraw/zinc/69/58/18/561695818.db2.gz FACPCDZDGSEZOG-CABCVRRESA-N -3 0 569.535 -0.772 1 0 in-vivo KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)NCC(=O)[O-])C(=O)[O-])cc1 ZINC000005385951 561695852 /nfs/dbraw/zinc/69/58/52/561695852.db2.gz UCADQUQKRCWKNP-AWEZNQCLSA-N -2 0 511.499 -0.615 1 0 KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-])cc1 ZINC000005386048 561695790 /nfs/dbraw/zinc/69/57/90/561695790.db2.gz CKMCOABGVRYEOR-AWEZNQCLSA-N -2 0 511.499 -0.615 1 0 KBAFRL CSc1nc2c(ncn2[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 ZINC000008035084 561704267 /nfs/dbraw/zinc/70/42/67/561704267.db2.gz XNOBOKJVOTYSJV-HGOUYRHRSA-N -4 0 553.276 -0.907 1 0 KBAFRL Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000008035102 561704315 /nfs/dbraw/zinc/70/43/15/561704315.db2.gz RNGCVFCOKZEZFL-HAVMAKPUSA-N -4 0 541.627 -0.976 1 0 KBAFRL CSc1nc2c(ncn2[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 ZINC000008036024 561704935 /nfs/dbraw/zinc/70/49/35/561704935.db2.gz XNOBOKJVOTYSJV-KMPDEGCQSA-N -4 0 553.276 -0.907 1 0 KBAFRL CC[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-] ZINC000008216701 574412784 /nfs/dbraw/zinc/41/27/84/574412784.db2.gz LYNVNYDEQMMNMZ-KPOKFQMXSA-N -4 0 851.659 -0.289 1 0 endogenous,in-man KBAFRL CC[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-] ZINC000008216706 574412793 /nfs/dbraw/zinc/41/27/93/574412793.db2.gz LYNVNYDEQMMNMZ-PJWJWNIWSA-N -4 0 851.659 -0.289 1 0 endogenous,in-man KBAFRL CC[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-] ZINC000008216708 574412794 /nfs/dbraw/zinc/41/27/94/574412794.db2.gz LYNVNYDEQMMNMZ-XNVHDHPISA-N -4 0 851.659 -0.289 1 0 endogenous,in-man KBAFRL CC(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-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1 ZINC000008220444 574412822 /nfs/dbraw/zinc/41/28/22/574412822.db2.gz IHXBZDHPKCDGKN-HVCRYRDYSA-N -4 0 873.665 -0.059 1 0 endogenous,in-man KBAFRL CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000008551119 574412865 /nfs/dbraw/zinc/41/28/65/574412865.db2.gz QAQREVBBADEHPA-JCMJOFAMSA-N -4 0 823.605 -0.925 1 0 endogenous,in-man KBAFRL CCCCC(=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-] ZINC000008551264 574412880 /nfs/dbraw/zinc/41/28/80/574412880.db2.gz RXUATCUKICAIOA-IJASIZKZSA-N -4 0 851.659 -0.145 1 0 endogenous,in-man KBAFRL CC(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-] ZINC000008551493 574412875 /nfs/dbraw/zinc/41/28/75/574412875.db2.gz UYVZIWWBJMYRCD-IJASIZKZSA-N -4 0 851.659 -0.289 1 0 endogenous,in-man KBAFRL Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)N2 ZINC000008552070 560209476 /nfs/dbraw/zinc/20/94/76/560209476.db2.gz ZAOGJXDWOQXFBW-SOUVJXGZSA-N -3 0 574.551 -0.932 1 0 endogenous,in-vitro KBAFRL Cc1ccccc1S(=O)(=O)[N-]C(=O)NCCCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000013471971 561714128 /nfs/dbraw/zinc/71/41/28/561714128.db2.gz IVAWQGUZJQUSGR-INIZCTEOSA-N -2 0 508.557 -0.195 1 0 KBAFRL O=C([O-])CCC(=O)N[C@@H](Cc1ccc(OC(C(=O)[O-])C(=O)[O-])cc1)C(=O)NCCCN1CCOCC1 ZINC000013472254 561714230 /nfs/dbraw/zinc/71/42/30/561714230.db2.gz XGNOULAOPXOUQS-KRWDZBQOSA-N -3 0 509.512 -0.666 1 0 KBAFRL Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000013487220 561715176 /nfs/dbraw/zinc/71/51/76/561715176.db2.gz YEWNMHIPVFEZJQ-QBBQCFRVSA-N -2 0 509.412 -0.672 1 0 KBAFRL CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C ZINC000013543451 561718148 /nfs/dbraw/zinc/71/81/48/561718148.db2.gz UQIGQXCKUFNRQD-ZQINRCPSSA-N -2 0 508.528 -0.871 1 0 KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2cn(CC(=O)[O-])cn2)C(=O)[O-])cc1 ZINC000013604557 561721658 /nfs/dbraw/zinc/72/16/58/561721658.db2.gz WIYBYBVRQRKSMW-INIZCTEOSA-N -2 0 520.510 -0.073 1 0 KBAFRL CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000014946684 561744102 /nfs/dbraw/zinc/74/41/02/561744102.db2.gz RNMFQYYYNKBIOK-WKRCXCSHSA-N -2 0 613.665 -0.602 1 0 KBAFRL CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000014946685 561744071 /nfs/dbraw/zinc/74/40/71/561744071.db2.gz RNMFQYYYNKBIOK-NTLWEQJWSA-N -2 0 613.665 -0.602 1 0 KBAFRL CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000014946686 561744073 /nfs/dbraw/zinc/74/40/73/561744073.db2.gz RJWAKTJAHABFCT-GHDARCQNSA-N -2 0 627.692 -0.211 1 0 KBAFRL CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000014946687 561744065 /nfs/dbraw/zinc/74/40/65/561744065.db2.gz RJWAKTJAHABFCT-OZIGNCPNSA-N -2 0 627.692 -0.211 1 0 KBAFRL CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(N)=O ZINC000014953453 561746585 /nfs/dbraw/zinc/74/65/85/561746585.db2.gz VYEUAVNMANWCSE-ULQDDVLXSA-N -2 0 530.556 -0.965 1 0 KBAFRL 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)N1CCN(CC(N)=O)CC1 ZINC000014973065 561751778 /nfs/dbraw/zinc/75/17/78/561751778.db2.gz OWFVNTQBRKJGJQ-HJOGWXRNSA-N -2 0 638.659 -0.643 1 0 KBAFRL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000015501787 561752945 /nfs/dbraw/zinc/75/29/45/561752945.db2.gz ODWAWOIUPXBZKQ-KQYNXXCUSA-N -4 0 541.190 -0.925 1 0 in-vitro KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NCC(=O)[O-])C(=O)[O-])cc1 ZINC000017107349 561754189 /nfs/dbraw/zinc/75/41/89/561754189.db2.gz UCADQUQKRCWKNP-CQSZACIVSA-N -2 0 511.499 -0.615 1 0 KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)NCC(=O)[O-])cc1 ZINC000017108215 561754138 /nfs/dbraw/zinc/75/41/38/561754138.db2.gz CKMCOABGVRYEOR-CQSZACIVSA-N -2 0 511.499 -0.615 1 0 KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CNC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000025972390 561763260 /nfs/dbraw/zinc/76/32/60/561763260.db2.gz AZSFGVDZSINTMD-GJZGRUSLSA-N -3 0 584.550 -0.979 1 0 KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CNC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000025972398 561763235 /nfs/dbraw/zinc/76/32/35/561763235.db2.gz AZSFGVDZSINTMD-LSDHHAIUSA-N -3 0 584.550 -0.979 1 0 KBAFRL CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](C[C@@H](F)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000025978853 561763640 /nfs/dbraw/zinc/76/36/40/561763640.db2.gz IOSNMHVIOAOZTL-OWCLPIDISA-N -3 0 601.552 -0.434 1 0 KBAFRL CC(=O)N[C@H](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)C(C)C ZINC000026278048 561778538 /nfs/dbraw/zinc/77/85/38/561778538.db2.gz AQBCDIPFESZHSZ-KKYXJMJZSA-N -2 0 654.762 -0.640 1 0 KBAFRL CNC(=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 ZINC000026280850 561779016 /nfs/dbraw/zinc/77/90/16/561779016.db2.gz OIBQDRADGJEXQS-BOSXTWCSSA-N -2 0 570.644 -0.988 1 0 KBAFRL CCC(CC)NC(=O)NCC(=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-] ZINC000026281991 561779142 /nfs/dbraw/zinc/77/91/42/561779142.db2.gz IUEUCSCRAIFQMM-FHWLQOOXSA-N -2 0 584.671 -0.454 1 0 KBAFRL CCC(CC)NC(=O)N[C@@H](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-] ZINC000026283839 561779452 /nfs/dbraw/zinc/77/94/52/561779452.db2.gz UEYZATMSGQWLKF-LEAZDLGRSA-N -2 0 598.698 -0.065 1 0 KBAFRL 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)NC(C)C)C(C)C)C(=O)[O-] ZINC000026289508 561780308 /nfs/dbraw/zinc/78/03/08/561780308.db2.gz SENHIAHLPVAMCW-OZIGNCPNSA-N -2 0 598.698 -0.209 1 0 KBAFRL CCC[C@H](NC(=O)[C@@H]1CCCN1C(=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-] ZINC000026380486 561783325 /nfs/dbraw/zinc/78/33/25/561783325.db2.gz FCXAWKCVXNUVKB-DSLKAZBPSA-N -3 0 712.798 -0.652 1 0 KBAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-] ZINC000026404415 561789573 /nfs/dbraw/zinc/78/95/73/561789573.db2.gz OFTGJYFRYFOIEG-ZMKOKQNLSA-N -4 0 632.560 -0.657 1 0 KBAFRL Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C(=O)[O-])c3ccc(O)cc3)[C@@H]2SC1 ZINC000026507207 561796837 /nfs/dbraw/zinc/79/68/37/561796837.db2.gz IEBNLBSDZWLBPU-MKBNYLNASA-N -2 0 506.522 -0.385 1 0 KBAFRL Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C(=O)[O-])c3ccc(O)cc3)[C@H]2SC1 ZINC000026507213 561796846 /nfs/dbraw/zinc/79/68/46/561796846.db2.gz IEBNLBSDZWLBPU-MQIPJXDCSA-N -2 0 506.522 -0.385 1 0 KBAFRL Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C(=O)[O-])c3ccc(O)cc3)[C@@H]2SC1 ZINC000026507218 561796815 /nfs/dbraw/zinc/79/68/15/561796815.db2.gz IEBNLBSDZWLBPU-OZVIIMIRSA-N -2 0 506.522 -0.385 1 0 KBAFRL Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H](C(=O)[O-])c3ccc(O)cc3)[C@H]2SC1 ZINC000026507223 561796807 /nfs/dbraw/zinc/79/68/07/561796807.db2.gz IEBNLBSDZWLBPU-HWWQOWPSSA-N -2 0 506.522 -0.385 1 0 KBAFRL NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(C[P@@](=O)([O-])O)cc2)NC(=O)C(=O)[O-])CCCCC1)C(=O)NCCCC1=c2ccccc2=CCC1 ZINC000026569848 561797855 /nfs/dbraw/zinc/79/78/55/561797855.db2.gz ONEYKIIVFWGAGF-VMPREFPWSA-N -2 0 739.763 -0.023 1 0 KBAFRL O=C(NCc1cc(CNC(=O)c2cccc(=O)n2[O-])cc(CNC(=O)c2cccc(=O)n2[O-])c1)c1cccc(=O)n1[O-] ZINC000026576571 561800504 /nfs/dbraw/zinc/80/05/04/561800504.db2.gz JDSGTSCMASRQCX-UHFFFAOYSA-N -3 0 576.522 -0.326 1 0 KBAFRL CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C ZINC000026577971 561802678 /nfs/dbraw/zinc/80/26/78/561802678.db2.gz IHIVHKGVTWSIFN-LBTYKNIQSA-N -2 0 746.925 -0.253 1 0 KBAFRL CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C ZINC000026577972 561802585 /nfs/dbraw/zinc/80/25/85/561802585.db2.gz IHIVHKGVTWSIFN-UROBYKEASA-N -2 0 746.925 -0.253 1 0 KBAFRL CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C ZINC000026577973 561802672 /nfs/dbraw/zinc/80/26/72/561802672.db2.gz IHIVHKGVTWSIFN-KWOLTJQVSA-N -2 0 746.925 -0.253 1 0 KBAFRL CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C ZINC000026577974 561802581 /nfs/dbraw/zinc/80/25/81/561802581.db2.gz IHIVHKGVTWSIFN-KOQCDWNCSA-N -2 0 746.925 -0.253 1 0 KBAFRL CC(=O)NC/C(=C\[C@H](C)Cc1ccccc1)CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000026643375 561807076 /nfs/dbraw/zinc/80/70/76/561807076.db2.gz ZKTUVGXGKBTVGT-FVSFYSRESA-N -3 0 537.518 -0.721 1 0 KBAFRL 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(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000026649115 561808034 /nfs/dbraw/zinc/80/80/34/561808034.db2.gz HXECEBAMKWCHCX-PSCZMIBCSA-N -4 0 723.733 -0.896 1 0 KBAFRL CC[C@H](C)[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)[O-] ZINC000026650003 561808149 /nfs/dbraw/zinc/80/81/49/561808149.db2.gz PQACVDWPJNGGJH-VYYPLWGNSA-N -3 0 712.798 -0.797 1 0 KBAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000026650276 561808176 /nfs/dbraw/zinc/80/81/76/561808176.db2.gz SLIGZKCYNJYEBT-HZVOAMQSSA-N -3 0 665.697 -0.741 1 0 KBAFRL CC[C@@H](C)[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)[O-] ZINC000026652154 561808601 /nfs/dbraw/zinc/80/86/01/561808601.db2.gz PQACVDWPJNGGJH-SDGXGTAXSA-N -3 0 712.798 -0.797 1 0 KBAFRL CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)C ZINC000026653969 561808893 /nfs/dbraw/zinc/80/88/93/561808893.db2.gz SXKOEAJEKXABCQ-HDNMJYFKSA-N -3 0 712.798 -0.797 1 0 KBAFRL CC(=O)NC/C(=C\[C@@H](C)Cc1ccccc1)CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2 ZINC000026654087 561808890 /nfs/dbraw/zinc/80/88/90/561808890.db2.gz ZKTUVGXGKBTVGT-LGBQOARMSA-N -3 0 537.518 -0.721 1 0 KBAFRL 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)OC ZINC000026658720 561809867 /nfs/dbraw/zinc/80/98/67/561809867.db2.gz YAGFPNZGDJXAPL-XDLRERDESA-N -2 0 712.798 -0.954 1 0 KBAFRL CCCC[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)[O-] ZINC000026659176 561810076 /nfs/dbraw/zinc/81/00/76/561810076.db2.gz RRPSVSBQZQWLLQ-HDNMJYFKSA-N -3 0 712.798 -0.652 1 0 KBAFRL CCCCCC(=O)OCCN(CCN(CCOC(=O)CCCCC)CC(=O)N(CC(=O)[O-])CC(=O)[O-])CC(=O)N(CC(=O)[O-])CC(=O)[O-] ZINC000026729927 561816664 /nfs/dbraw/zinc/81/66/64/561816664.db2.gz ACILHYLIOYQJEA-UHFFFAOYSA-N -4 0 690.744 -0.167 1 0 KBAFRL CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCCC1)c1ccc(OP(=O)([O-])[O-])cc1 ZINC000026739396 561817874 /nfs/dbraw/zinc/81/78/74/561817874.db2.gz APNLJGQOABCEJE-WMZOPIPTSA-N -2 0 541.498 -0.610 1 0 KBAFRL CCC(CC)C(=O)N[C@@H](CC(=O)[O-])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-] ZINC000026751015 561819669 /nfs/dbraw/zinc/81/96/69/561819669.db2.gz UPTZIYUNAJLGLL-MUGJNUQGSA-N -3 0 627.692 -0.546 1 0 KBAFRL CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-])C(C)(C)C ZINC000026816546 561820310 /nfs/dbraw/zinc/82/03/10/561820310.db2.gz CDOJYJABXYWZAA-OGNFBWPZSA-N -2 0 571.672 -0.111 1 0 KBAFRL CC[C@H](C)[C@H](NC(C)=O)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-] ZINC000026817316 561820355 /nfs/dbraw/zinc/82/03/55/561820355.db2.gz HVCUDZVWAPBKOG-HKUUKSEGSA-N -2 0 569.656 -0.391 1 0 KBAFRL 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@@H](C)O ZINC000026820714 561821078 /nfs/dbraw/zinc/82/10/78/561821078.db2.gz AYWDZABMXCQZIU-KNCYDQBVSA-N -2 0 613.709 -0.640 1 0 KBAFRL 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](C)C(=O)[O-])C(C)(C)C ZINC000026823723 561821587 /nfs/dbraw/zinc/82/15/87/561821587.db2.gz IHZXHMWSUVZESS-QUJKESNLSA-N -2 0 583.683 0.000 1 0 KBAFRL Cn1c(Cc2nc3cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])cc21 ZINC000026836685 561824527 /nfs/dbraw/zinc/82/45/27/561824527.db2.gz QWYPRFOWQNPOKD-IRXDYDNUSA-N -4 0 652.450 -0.238 1 0 KBAFRL Cn1c(Cc2nc3cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])O)C(=O)[O-])cc21 ZINC000026836688 561824486 /nfs/dbraw/zinc/82/44/86/561824486.db2.gz QWYPRFOWQNPOKD-SJORKVTESA-N -4 0 652.450 -0.238 1 0 KBAFRL Cn1c(Cc2nc3cc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])cc21 ZINC000026836692 561824466 /nfs/dbraw/zinc/82/44/66/561824466.db2.gz QWYPRFOWQNPOKD-DLBZAZTESA-N -4 0 652.450 -0.238 1 0 KBAFRL Cn1c(Cc2nc3cc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])ccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])O)C(=O)[O-])cc21 ZINC000026836696 561824517 /nfs/dbraw/zinc/82/45/17/561824517.db2.gz QWYPRFOWQNPOKD-IAGOWNOFSA-N -4 0 652.450 -0.238 1 0 KBAFRL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(OP(=O)([O-])[O-])cc2)C(=O)N1)C(=O)[O-] ZINC000026836752 561824641 /nfs/dbraw/zinc/82/46/41/561824641.db2.gz CRYHRDPKUGSTQE-BEACGEKWSA-N -4 0 614.545 -0.571 1 0 KBAFRL CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026836883 561824646 /nfs/dbraw/zinc/82/46/46/561824646.db2.gz VRDNLJZEEVNRFF-JPHBTFASSA-N -5 0 660.570 -0.870 1 0 KBAFRL CC[C@@H](C)[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026837652 561824778 /nfs/dbraw/zinc/82/47/78/561824778.db2.gz NENDUAQWIARAPR-AMQQXSHDSA-N -5 0 660.570 -0.870 1 0 KBAFRL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-])C(=O)[O-] ZINC000026837828 561824903 /nfs/dbraw/zinc/82/49/03/561824903.db2.gz CGHRFRRGSHXTOG-BEACGEKWSA-N -4 0 632.560 -0.657 1 0 KBAFRL CC[C@@H](C)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-])C(=O)[O-] ZINC000026837836 561824882 /nfs/dbraw/zinc/82/48/82/561824882.db2.gz RAVFBPCQCJJOSK-BEACGEKWSA-N -4 0 632.560 -0.657 1 0 KBAFRL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026839156 561825188 /nfs/dbraw/zinc/82/51/88/561825188.db2.gz NQNQZQODNOQUDR-XUQLPURUSA-N -5 0 674.597 -0.480 1 0 KBAFRL CC[C@@H](C)[C@H](NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC1=O)C(=O)[O-] ZINC000026841034 561825904 /nfs/dbraw/zinc/82/59/04/561825904.db2.gz XJVJSCKYGJXCFF-BEACGEKWSA-N -4 0 614.545 -0.571 1 0 KBAFRL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026842436 561825945 /nfs/dbraw/zinc/82/59/45/561825945.db2.gz CSDYMBNCDJILRM-AMQQXSHDSA-N -5 0 660.570 -0.870 1 0 KBAFRL CC[C@@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC1=O)C(=O)[O-] ZINC000026842453 561825970 /nfs/dbraw/zinc/82/59/70/561825970.db2.gz BFUATPWZPUCASW-CKOFRJKFSA-N -4 0 600.518 -0.961 1 0 KBAFRL 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C[C@H](O)[C@H](C(=O)[O-])N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)[C@@H](C(=O)[O-])[C@H](C)O ZINC000058519389 562698496 /nfs/dbraw/zinc/69/84/96/562698496.db2.gz KIVGKGFVBBUUGG-QGZSARKESA-N -2 0 620.652 -0.536 1 0 KBAFRL CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-] ZINC000058566664 562699466 /nfs/dbraw/zinc/69/94/66/562699466.db2.gz XOBRUENTPBNMLY-RABNCREUSA-N -3 0 720.750 -0.584 1 0 KBAFRL CCCc1cc(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]3O[P@@](=O)([O-])O[C@H]32)c(=O)[nH]1 ZINC000058604107 562700972 /nfs/dbraw/zinc/70/09/72/562700972.db2.gz TVHZXCKQSILXQE-QCNRFFRDSA-N -5 0 588.185 -0.386 1 0 KBAFRL C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])[N@@H+](CC(=O)[O-])C[C@H](Cc1ccc([N+](=O)[O-])cc1)N(CC(=O)[O-])CC(=O)[O-] ZINC000058609132 562701029 /nfs/dbraw/zinc/70/10/29/562701029.db2.gz OVWWHMMGBZWBKR-YOEHRIQHSA-N -4 0 542.498 -0.777 1 0 KBAFRL CN(C)c1cccc2c1cccc2S(=O)(=O)NCCO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O ZINC000058633195 562701143 /nfs/dbraw/zinc/70/11/43/562701143.db2.gz OXPWLEWKRGQJQO-BRKWEVRTSA-N -2 0 679.538 -0.107 1 0 in-vitro KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000058638430 562701152 /nfs/dbraw/zinc/70/11/52/562701152.db2.gz FZZOBXKGDCMGAL-NAJARDBOSA-N -2 0 722.804 -0.255 1 0 in-vitro KBAFRL Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)N2 ZINC000059066400 574415319 /nfs/dbraw/zinc/41/53/19/574415319.db2.gz ZAOGJXDWOQXFBW-ZNMIVQPWSA-N -3 0 574.551 -0.932 1 0 endogenous,in-vitro KBAFRL COc1ccc(-c2cc(=O)c3c(O)cc([O-])c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4OS(=O)(=O)[O-])c3o2)cc1 ZINC000059761988 560082288 /nfs/dbraw/zinc/08/22/88/560082288.db2.gz XRHYTEAKTRSKAB-LQKXZRDHSA-N -3 0 556.454 -0.022 1 0 biogenic,in-vitro KBAFRL Cc1ncnc2c1ccn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000064528236 562707292 /nfs/dbraw/zinc/70/72/92/562707292.db2.gz SUDQEZWPGRYQON-DNRKLUKYSA-N -4 0 505.206 -0.298 1 0 KBAFRL Cc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000064528454 562707343 /nfs/dbraw/zinc/70/73/43/562707343.db2.gz ASFUUNGZWXZHQO-PNHWDRBUSA-N -4 0 506.194 -0.903 1 0 KBAFRL CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCC1CCCCC1)[C@@H](C)O)C(=O)[O-] ZINC000066113786 562712235 /nfs/dbraw/zinc/71/22/35/562712235.db2.gz BFQMAHJQYPUTAW-LWHBNQIPSA-N -2 0 572.656 -0.170 1 0 KBAFRL C[C@@]1(F)[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1cnc2c1nc(N)[nH]c2=O ZINC000066258646 562715032 /nfs/dbraw/zinc/71/50/32/562715032.db2.gz GFEXCNGIPRYQFE-GITKWUPZSA-N -4 0 539.199 -0.968 1 0 KBAFRL C[C@@]1(O)[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1c1ccc2c(N)ncnn21 ZINC000068200454 562715940 /nfs/dbraw/zinc/71/59/40/562715940.db2.gz WUUJHWINXIGDEU-MWGHHZFTSA-N -4 0 520.221 -0.793 1 0 KBAFRL CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)([O-])[O-])NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000071280781 562716583 /nfs/dbraw/zinc/71/65/83/562716583.db2.gz YGQLHBBLHAXKIS-JMMIECQRSA-N -2 0 583.579 -0.665 1 0 KBAFRL O=c1nc(NOCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000071282457 562716827 /nfs/dbraw/zinc/71/68/27/562716827.db2.gz BQIJGMRNEJCCQG-NMFUWQPSSA-N -4 0 589.280 -0.251 1 0 KBAFRL CC(=O)N[C@@H](COP(=O)([O-])[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000071295275 562717215 /nfs/dbraw/zinc/71/72/15/562717215.db2.gz IQWJFSGEHQESEA-TUFLPTIASA-N -2 0 583.579 -0.665 1 0 KBAFRL CC(=O)N[C@@H](COP(=O)([O-])[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000071295844 562717376 /nfs/dbraw/zinc/71/73/76/562717376.db2.gz IZSRGVDFKUWJHP-MUGJNUQGSA-N -3 0 570.536 -0.456 1 0 KBAFRL O=c1nc(NOCCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000071296163 562717443 /nfs/dbraw/zinc/71/74/43/562717443.db2.gz WREOTYWODABZMH-DTZQCDIJSA-N -4 0 603.307 -0.208 1 0 in-vitro KBAFRL CC(C)(C)ONc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1 ZINC000071296176 562717463 /nfs/dbraw/zinc/71/74/63/562717463.db2.gz UJSOQUAGCZVHGO-QCNRFFRDSA-N -4 0 555.263 -0.652 1 0 KBAFRL 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](Cc1ccccc1)C(=O)[O-] ZINC000072108162 562721407 /nfs/dbraw/zinc/72/14/07/562721407.db2.gz GUYPSPYYEGXQDZ-KEOOTSPTSA-N -2 0 676.768 -0.410 1 0 KBAFRL CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)(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-] ZINC000072109141 562721578 /nfs/dbraw/zinc/72/15/78/562721578.db2.gz ILLMXXMWRMZWLL-KEOOTSPTSA-N -2 0 690.795 -0.020 1 0 KBAFRL CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(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-] ZINC000072109269 562721561 /nfs/dbraw/zinc/72/15/61/562721561.db2.gz HPWPGNNGOMCTAD-LROMGURASA-N -2 0 690.795 -0.020 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113982 562722559 /nfs/dbraw/zinc/72/25/59/562722559.db2.gz FZZOBXKGDCMGAL-IUVSGJEMSA-N -2 0 722.804 -0.255 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113983 562722543 /nfs/dbraw/zinc/72/25/43/562722543.db2.gz FZZOBXKGDCMGAL-MJQNYGCISA-N -2 0 722.804 -0.255 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113986 562722551 /nfs/dbraw/zinc/72/25/51/562722551.db2.gz OZRARQSFOOEUNQ-YSMVNVOVSA-N -2 0 708.777 -0.645 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113987 562722564 /nfs/dbraw/zinc/72/25/64/562722564.db2.gz OZRARQSFOOEUNQ-FMNMDZGISA-N -2 0 708.777 -0.645 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072113988 562722539 /nfs/dbraw/zinc/72/25/39/562722539.db2.gz FZZOBXKGDCMGAL-GAQVVXLESA-N -2 0 722.804 -0.255 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072115344 562723006 /nfs/dbraw/zinc/72/30/06/562723006.db2.gz AISQVLNZANDVCA-OJQFFXEZSA-N -2 0 723.788 -0.221 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072115345 562722995 /nfs/dbraw/zinc/72/29/95/562722995.db2.gz AISQVLNZANDVCA-QZCKSCMDSA-N -2 0 723.788 -0.221 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072115361 562723043 /nfs/dbraw/zinc/72/30/43/562723043.db2.gz AISQVLNZANDVCA-GAQVVXLESA-N -2 0 723.788 -0.221 1 0 KBAFRL CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072115362 562723010 /nfs/dbraw/zinc/72/30/10/562723010.db2.gz AISQVLNZANDVCA-NAJARDBOSA-N -2 0 723.788 -0.221 1 0 KBAFRL CCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC)C(C)C ZINC000072127028 562725647 /nfs/dbraw/zinc/72/56/47/562725647.db2.gz MQESNGDSOACBRT-SKPFHBQLSA-N -2 0 642.647 -0.871 1 0 KBAFRL CC(C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OP(=O)([O-])[O-])cc2)NC(=O)CCCCCCNC1=O ZINC000072127034 562725628 /nfs/dbraw/zinc/72/56/28/562725628.db2.gz YQRPQEFPOOKAAB-JPMIEVGJSA-N -2 0 682.712 -0.093 1 0 KBAFRL COc1cccc(O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)c1 ZINC000072129881 562726543 /nfs/dbraw/zinc/72/65/43/562726543.db2.gz MZPMPZFVLGUIEC-NMFUWQPSSA-N -4 0 670.243 -0.289 1 0 KBAFRL COc1ccc(O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1 ZINC000072129911 562726580 /nfs/dbraw/zinc/72/65/80/562726580.db2.gz VTBYKEJGBYHFQR-NMFUWQPSSA-N -4 0 670.243 -0.289 1 0 KBAFRL O=C(Cn1c(=O)ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1=O)c1ccccc1 ZINC000072131677 562726716 /nfs/dbraw/zinc/72/67/16/562726716.db2.gz CSVGAEIOFXFKIT-DTZQCDIJSA-N -4 0 636.283 -0.441 1 0 KBAFRL [NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000073195985 562735037 /nfs/dbraw/zinc/73/50/37/562735037.db2.gz SKIGYNMFSHRWSI-TUFLPTIASA-N -2 0 572.571 -0.617 1 0 KBAFRL CCOc1ccc(C[C@@H](C[N@H+](CCN(CC(C)=O)CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc1 ZINC000082155806 562740599 /nfs/dbraw/zinc/74/05/99/562740599.db2.gz NCCBXNLYCDVPIC-IBGZPJMESA-N -3 0 525.555 -0.170 1 0 KBAFRL [NH3+][C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-] ZINC000082178683 562741728 /nfs/dbraw/zinc/74/17/28/562741728.db2.gz WTIKHOLQIUAKRW-SGNDLWITSA-N -3 0 699.738 -0.164 1 0 KBAFRL [NH3+][C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)[O-])cc1)C(=O)[O-] ZINC000082178688 562741730 /nfs/dbraw/zinc/74/17/30/562741730.db2.gz WTIKHOLQIUAKRW-SMIHKQSGSA-N -3 0 699.738 -0.164 1 0 KBAFRL CSCC[C@@H](NC(=O)[C@@H](CC(C)C)[N-]C(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)[O-])C(N)=O ZINC000084634882 562745999 /nfs/dbraw/zinc/74/59/99/562745999.db2.gz OBXAECNWKVAXTM-KBUPBQIOSA-N -2 0 569.603 -0.247 1 0 KBAFRL CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@@H](C(C)=O)[C@](C)(CC(=O)[O-])[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)[O-])OC[C@@]23[C@@H]14 ZINC000084652373 562746537 /nfs/dbraw/zinc/74/65/37/562746537.db2.gz OKSISKVLJIPPTA-CYRRPUQWSA-N -2 0 510.492 -0.313 1 0 KBAFRL COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@@H]([C@H](C)C(=O)[O-])[C@](C)(CC(=O)[O-])[C@H]4[C@@H](O)[C@@H]2O ZINC000084652737 562746664 /nfs/dbraw/zinc/74/66/64/562746664.db2.gz FZYYYNQHRMDDMP-CBZVXNEVSA-N -2 0 554.545 -0.092 1 0 KBAFRL O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1cc(I)nn1)C(=O)[O-])C(=O)[O-] ZINC000084654431 562747274 /nfs/dbraw/zinc/74/72/74/562747274.db2.gz PKJJZSIIPXTZFD-UWVGGRQHSA-N -3 0 554.298 -0.760 1 0 KBAFRL 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