smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)OC[C@@H](O)[C@@H](O)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000004097238 560194512 /nfs/dbraw/zinc/19/45/12/560194512.db2.gz YFZNSPMAOIVQRP-FNMNPETMSA-N -1 1 507.409 -6.638 1 0 in-vitro KAAFMM NC(=O)OC[C@@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000004097239 560194510 /nfs/dbraw/zinc/19/45/10/560194510.db2.gz YFZNSPMAOIVQRP-GVDJSLGUSA-N -1 1 507.409 -6.638 1 0 in-vitro KAAFMM CC[C@@]1(C)Oc2cc(c([S@](=O)C[C@@H](O)C[C@H]([NH3+])C(=O)[O-])cc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)[O-] ZINC000004097592 565087115 /nfs/dbraw/zinc/08/71/15/565087115.db2.gz QRLBQXQEGMBXFM-IARZYCKVSA-N -1 1 673.742 -2.328 1 0 biogenic,in-vivo KAAFMM NC(=O)OC[C@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000013521443 560218418 /nfs/dbraw/zinc/21/84/18/560218418.db2.gz YFZNSPMAOIVQRP-NKVROOBYSA-N -1 1 507.409 -6.638 1 0 in-vitro KAAFMM NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(N)=O)C(=O)N1CC[C@@H](C(=O)[O-])C1 ZINC000017654236 561757227 /nfs/dbraw/zinc/75/72/27/561757227.db2.gz SDMOQVBSVWWUJV-RFGFWPKPSA-N -1 1 614.617 -5.938 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(=O)NCC(=O)NCC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000026158586 561768361 /nfs/dbraw/zinc/76/83/61/561768361.db2.gz KKXZNPZWFWSTFC-FWEHEUNISA-N -1 1 740.815 -2.296 1 0 KAAFMM NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CSC[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000026176951 561770918 /nfs/dbraw/zinc/77/09/18/561770918.db2.gz LUAGPVPPCBTVMI-XGUBFFRZSA-N -1 1 626.653 -4.423 1 0 KAAFMM NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CSC[C@@H](C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O ZINC000026177534 561771090 /nfs/dbraw/zinc/77/10/90/561771090.db2.gz LUAGPVPPCBTVMI-AJNGGQMLSA-N -1 1 626.653 -4.423 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000026574130 561798737 /nfs/dbraw/zinc/79/87/37/561798737.db2.gz LCLFYHFMFBUWGU-PAUZGUQESA-N -1 1 692.771 -2.886 1 0 KAAFMM NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CCC(=O)[O-])NC1=O ZINC000026574975 561799068 /nfs/dbraw/zinc/79/90/68/561799068.db2.gz QCDGRGUZVKOUHJ-MKXGPGLRSA-N -1 1 584.590 -2.996 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000026575758 561799399 /nfs/dbraw/zinc/79/93/99/561799399.db2.gz LCLFYHFMFBUWGU-MQTJQPALSA-N -1 1 692.771 -2.886 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000026576169 561799925 /nfs/dbraw/zinc/79/99/25/561799925.db2.gz ALLCKKBLFVTNDT-CUUBPCRASA-N -1 1 706.798 -2.496 1 0 KAAFMM CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026578192 561802834 /nfs/dbraw/zinc/80/28/34/561802834.db2.gz COVANGFPLNQTMC-NARXSNSJSA-N -1 1 735.836 -1.722 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026578193 561802858 /nfs/dbraw/zinc/80/28/58/561802858.db2.gz COVANGFPLNQTMC-KWHDBERRSA-N -1 1 735.836 -1.722 1 0 KAAFMM CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])CC(N)=O)[C@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026578194 561802896 /nfs/dbraw/zinc/80/28/96/561802896.db2.gz COVANGFPLNQTMC-IXDCUFPDSA-N -1 1 735.836 -1.722 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)[C@H](O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026578195 561802935 /nfs/dbraw/zinc/80/29/35/561802935.db2.gz COVANGFPLNQTMC-ULCHSOQKSA-N -1 1 735.836 -1.722 1 0 KAAFMM C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026651656 561808474 /nfs/dbraw/zinc/80/84/74/561808474.db2.gz BRPNYEIYXWQUQG-LPBINRMYSA-N -1 1 564.640 -1.386 1 0 KAAFMM C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000027078767 561834657 /nfs/dbraw/zinc/83/46/57/561834657.db2.gz ACFMXHBRDFRELI-YSSFQJQWSA-N -1 1 513.551 -1.189 1 0 KAAFMM Nc1nc2c(c(=O)[n-]1)n(C[C@@H](O)CN1CCN(c3ccc(F)cc3)CC1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027109599 561841109 /nfs/dbraw/zinc/84/11/09/561841109.db2.gz KFUBCEJOUINCAM-PATGGNKXSA-N -1 1 535.533 -2.598 1 0 KAAFMM Nc1nc2c(c(=O)[n-]1)n(C[C@H](O)CN1CCN(c3ccc(F)cc3)CC1)c(=O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000027109601 561841144 /nfs/dbraw/zinc/84/11/44/561841144.db2.gz KFUBCEJOUINCAM-WNKGXHABSA-N -1 1 535.533 -2.598 1 0 KAAFMM N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSC[C@@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O ZINC000027203006 561845473 /nfs/dbraw/zinc/84/54/73/561845473.db2.gz CDLZQEQEXGEUBL-BURNTYAHSA-N -1 1 557.629 -1.093 1 0 KAAFMM N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSC[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O ZINC000027204617 561845730 /nfs/dbraw/zinc/84/57/30/561845730.db2.gz CDLZQEQEXGEUBL-UWHLTILDSA-N -1 1 557.629 -1.093 1 0 KAAFMM CC[C@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000027208395 561846613 /nfs/dbraw/zinc/84/66/13/561846613.db2.gz CBPOZLIYAVCTOE-QQMZDXHTSA-N -1 1 714.817 -1.158 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000027210087 561846901 /nfs/dbraw/zinc/84/69/01/561846901.db2.gz PNBNSLOJUXPNIY-PWRRRBSQSA-N -1 1 686.763 -1.936 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000027210091 561846957 /nfs/dbraw/zinc/84/69/57/561846957.db2.gz COMSUSZOOWOYPV-PTKQQPMTSA-N -1 1 658.753 -1.505 1 0 KAAFMM CO[C@H]1C(=O)N2C(C(=O)N(C)CC(=O)OC(C)(C)C)=C(CSc3nc(=O)c(=O)[n-]n3C)CS(=O)(=O)[C@H]12 ZINC000027211082 561847190 /nfs/dbraw/zinc/84/71/90/561847190.db2.gz FDLPQXITLHXEKT-SCLBCKFNSA-N -1 1 545.596 -1.361 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000027304108 561849374 /nfs/dbraw/zinc/84/93/74/561849374.db2.gz WJEFCEUSQYDJIF-XEAMQDCRSA-N -1 1 700.790 -1.548 1 0 KAAFMM CC(C)C[C@@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O ZINC000027304311 561849403 /nfs/dbraw/zinc/84/94/03/561849403.db2.gz OGDLYBQGTPBSRO-ZISJZQMRSA-N -1 1 714.817 -1.205 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000027330654 561854913 /nfs/dbraw/zinc/85/49/13/561854913.db2.gz PFDFXTXJRFXYML-QORCZRPOSA-N -1 1 701.803 -1.705 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000027406196 561855438 /nfs/dbraw/zinc/85/54/38/561855438.db2.gz VOYPZWXOCAWFKB-ZJZGAYNASA-N -1 1 687.776 -2.095 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000027410129 561856156 /nfs/dbraw/zinc/85/61/56/561856156.db2.gz GJSBRTQITFJQLE-QORCZRPOSA-N -1 1 669.736 -1.802 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000027415737 561857069 /nfs/dbraw/zinc/85/70/69/561857069.db2.gz PWQULDNYCUBOFO-CQJMVLFOSA-N -1 1 683.763 -1.412 1 0 KAAFMM C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(=O)[O-] ZINC000027417730 561857319 /nfs/dbraw/zinc/85/73/19/561857319.db2.gz CTCBPAUYHAZWOM-OJELSEKLSA-N -1 1 614.656 -2.322 1 0 KAAFMM C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000027418262 561857324 /nfs/dbraw/zinc/85/73/24/561857324.db2.gz WUPGAIQURGKTSZ-TZDYAYHHSA-N -1 1 557.604 -1.439 1 0 KAAFMM C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027418795 561857456 /nfs/dbraw/zinc/85/74/56/561857456.db2.gz BSGBWNGJAGMWFS-KPQYALRZSA-N -1 1 584.630 -1.555 1 0 KAAFMM NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000027419294 561857419 /nfs/dbraw/zinc/85/74/19/561857419.db2.gz UPAJNCNWQMPEGM-ACRUOGEOSA-N -1 1 570.603 -1.943 1 0 KAAFMM C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(=O)[O-] ZINC000027419328 561857444 /nfs/dbraw/zinc/85/74/44/561857444.db2.gz MRUCJLHMVUGFSC-HSQYWUDLSA-N -1 1 584.630 -1.683 1 0 KAAFMM CSCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000027420032 561857570 /nfs/dbraw/zinc/85/75/70/561857570.db2.gz AZXHUJITVVIKAD-ZWOKBUDYSA-N -1 1 525.628 -1.042 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000027420328 561857575 /nfs/dbraw/zinc/85/75/75/561857575.db2.gz PZWFOYVNIWDJGA-WGDHFLKDSA-N -1 1 730.861 -3.155 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027422137 561857837 /nfs/dbraw/zinc/85/78/37/561857837.db2.gz MAUQHABTLNNESV-QZHFEQFPSA-N -1 1 550.613 -1.751 1 0 KAAFMM C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000027422947 561857962 /nfs/dbraw/zinc/85/79/62/561857962.db2.gz NOSPPDICSXVYIO-IVYXGSQZSA-N -1 1 543.577 -1.828 1 0 KAAFMM NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000027423370 561857936 /nfs/dbraw/zinc/85/79/36/561857936.db2.gz OKFAKFKULVQOQN-ACRUOGEOSA-N -1 1 554.604 -1.649 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000027423378 561857985 /nfs/dbraw/zinc/85/79/85/561857985.db2.gz GAAHPLMDCLCCNC-BNHYCTBLSA-N -1 1 523.587 -1.636 1 0 KAAFMM NC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027425177 561858205 /nfs/dbraw/zinc/85/82/05/561858205.db2.gz LGFFBSBCXCEPEH-ACRUOGEOSA-N -1 1 570.603 -1.943 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCC(=O)[O-] ZINC000027425575 561858414 /nfs/dbraw/zinc/85/84/14/561858414.db2.gz OOBVRAORUHTPBF-FIRPJDEBSA-N -1 1 621.692 -2.245 1 0 KAAFMM NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCCC(=O)[O-] ZINC000027425583 561858389 /nfs/dbraw/zinc/85/83/89/561858389.db2.gz LPQWEDBRDFVVNZ-VABKMULXSA-N -1 1 625.683 -2.143 1 0 KAAFMM CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)NCCC(=O)[O-] ZINC000027426788 561858534 /nfs/dbraw/zinc/85/85/34/561858534.db2.gz WXBSOPKIKBUNOH-FHWLQOOXSA-N -1 1 566.612 -2.907 1 0 KAAFMM CSCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCC(=O)[O-])C(C)C ZINC000027429887 561859014 /nfs/dbraw/zinc/85/90/14/561859014.db2.gz QVBWZIKZTKBJHT-YDHSSHFGSA-N -1 1 596.707 -1.536 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000027562860 561871165 /nfs/dbraw/zinc/87/11/65/561871165.db2.gz QTLUBFOJUWRLJZ-BKMLAKOTSA-N -1 1 564.644 -1.988 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)[O-] ZINC000027767133 561884798 /nfs/dbraw/zinc/88/47/98/561884798.db2.gz DTNRYHBZLYKQTR-ZHDBJLHOSA-N -1 1 578.667 -1.246 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])C(C)C ZINC000027850746 561885990 /nfs/dbraw/zinc/88/59/90/561885990.db2.gz BWAGIZKGWJYCRJ-HFBVPBTRSA-N -1 1 692.771 -2.886 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(C)C)C(=O)NCC(N)=O ZINC000027873943 561888538 /nfs/dbraw/zinc/88/85/38/561888538.db2.gz PWZLBCPLCBQHOG-JPMIEVGJSA-N -1 1 675.784 -1.076 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCC1)C(C)C)C(=O)NCC(N)=O ZINC000027874376 561888568 /nfs/dbraw/zinc/88/85/68/561888568.db2.gz ZSAWKUOVPFYVFS-CQGITTKDSA-N -1 1 732.836 -1.962 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCC1)C(C)C)C(=O)NCC(N)=O ZINC000027877217 561888672 /nfs/dbraw/zinc/88/86/72/561888672.db2.gz BAPCQJRIYSCLRO-HFQUQZICSA-N -1 1 746.863 -1.572 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(C)C)C(=O)NCC(N)=O ZINC000027879047 561888891 /nfs/dbraw/zinc/88/88/91/561888891.db2.gz WZGNAZRSYCLARN-WLYDAUPHSA-N -1 1 704.782 -2.742 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000028009727 561896276 /nfs/dbraw/zinc/89/62/76/561896276.db2.gz VQWRBCBJGQTAEW-QCGYCXEESA-N -1 1 536.586 -2.876 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])[C@@H](C)O ZINC000028231000 561909085 /nfs/dbraw/zinc/90/90/85/561909085.db2.gz RQDKVGWBLOGTAF-RPGWJDSZSA-N -1 1 592.650 -2.296 1 0 KAAFMM NC(=O)C[C@H](NC(=O)[C@@H](C[P@](=O)([O-])O)NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(N)=O ZINC000028231774 561909184 /nfs/dbraw/zinc/90/91/84/561909184.db2.gz HUKQNJUXEKDZMX-GBESFXJTSA-N -1 1 550.509 -1.894 1 0 KAAFMM NC(=O)C[C@H](NC(=O)[C@H](C[P@](=O)([O-])O)NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)C(N)=O ZINC000028231779 561909213 /nfs/dbraw/zinc/90/92/13/561909213.db2.gz HUKQNJUXEKDZMX-FHWLQOOXSA-N -1 1 550.509 -1.894 1 0 KAAFMM NC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)[P@](=O)([O-])O)C(N)=O ZINC000028236389 561909811 /nfs/dbraw/zinc/90/98/11/561909811.db2.gz QAJBEOYCLYFLMK-HOIFWPIMSA-N -1 1 536.482 -1.937 1 0 KAAFMM NC(=O)C[C@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NNCc1ccccc1)[P@](=O)([O-])O)C(N)=O ZINC000028236394 561909808 /nfs/dbraw/zinc/90/98/08/561909808.db2.gz QAJBEOYCLYFLMK-PNLZDCPESA-N -1 1 536.482 -1.937 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)[O-] ZINC000028236495 561909794 /nfs/dbraw/zinc/90/97/94/561909794.db2.gz JZVUULGFHIHWPA-DTPNGMKWSA-N -1 1 691.783 -2.155 1 0 KAAFMM CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000028655664 561946671 /nfs/dbraw/zinc/94/66/71/561946671.db2.gz JFUHNOHCWLGCSX-SXYSDOLCSA-N -1 1 669.781 -2.210 1 0 KAAFMM C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028768690 561960422 /nfs/dbraw/zinc/96/04/22/561960422.db2.gz VDWWLJRQDNTHJB-MXAMYCJDSA-N -1 1 675.700 -4.699 1 0 in-vitro KAAFMM CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000028867901 561973641 /nfs/dbraw/zinc/97/36/41/561973641.db2.gz BMDSFVDSVBFWQX-FVLCUVFVSA-N -1 1 612.644 -1.211 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(=O)[O-] ZINC000028893228 561978453 /nfs/dbraw/zinc/97/84/53/561978453.db2.gz OOJZMMQHNUJUPF-FKBYEOEOSA-N -1 1 600.698 -1.062 1 0 in-vivo KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1cc[n+]([O-])cc1)C(=O)[O-] ZINC000028893372 561978637 /nfs/dbraw/zinc/97/86/37/561978637.db2.gz MOEHWMWMLTUQDN-FKBYEOEOSA-N -1 1 556.620 -1.235 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cc[n+]([O-])cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000028893628 561978668 /nfs/dbraw/zinc/97/86/68/561978668.db2.gz PDLKKPWJIQINFZ-GQHROEFJSA-N -1 1 687.751 -3.008 1 0 in-vivo KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cccc(C(N)=O)c1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000028893675 561978684 /nfs/dbraw/zinc/97/86/84/561978684.db2.gz LGORGTYVVSKEOB-KXJTVXFKSA-N -1 1 713.789 -2.543 1 0 in-vivo KAAFMM Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000028893698 561978693 /nfs/dbraw/zinc/97/86/93/561978693.db2.gz OCIDAPABHMBEIS-VVPQYXBXSA-N -1 1 741.843 -1.926 1 0 in-vivo KAAFMM C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)[O-] ZINC000029123408 561996744 /nfs/dbraw/zinc/99/67/44/561996744.db2.gz JWBSOWVZSDHJSP-IOFRSVQKSA-N -1 1 534.570 -3.154 1 0 in-vivo KAAFMM CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)[O-])[C@@H](C)O ZINC000029123533 561996847 /nfs/dbraw/zinc/99/68/47/561996847.db2.gz FYPRIKVHHVQETD-COJSNBRMSA-N -1 1 500.553 -3.350 1 0 in-vivo KAAFMM C[C@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cc(N)nc([C@@H](CC(N)=O)NC[C@H](N)C(N)=O)n1)C(=O)[O-] ZINC000029396822 562018737 /nfs/dbraw/zinc/01/87/37/562018737.db2.gz DWBCJNOVGHHBAQ-OHBODLIOSA-N -1 1 519.523 -3.969 1 0 KAAFMM C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(N)nc([C@@H](CC(N)=O)NC[C@H](N)C(N)=O)n1)C(=O)[O-] ZINC000029396825 562018705 /nfs/dbraw/zinc/01/87/05/562018705.db2.gz DWBCJNOVGHHBAQ-IXLVHKGHSA-N -1 1 519.523 -3.969 1 0 KAAFMM C[C@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cc(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)n1)C(=O)[O-] ZINC000029396828 562018763 /nfs/dbraw/zinc/01/87/63/562018763.db2.gz DWBCJNOVGHHBAQ-PDEGPIFNSA-N -1 1 519.523 -3.969 1 0 KAAFMM C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)n1)C(=O)[O-] ZINC000029396831 562018832 /nfs/dbraw/zinc/01/88/32/562018832.db2.gz DWBCJNOVGHHBAQ-VGDYDELISA-N -1 1 519.523 -3.969 1 0 KAAFMM C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000029402024 562019935 /nfs/dbraw/zinc/01/99/35/562019935.db2.gz AAVSVNSRXLRHJZ-DSYPUSFNSA-N -1 1 513.551 -1.061 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000029415610 562022754 /nfs/dbraw/zinc/02/27/54/562022754.db2.gz HMJDTHFFUZCTEX-KXJTVXFKSA-N -1 1 686.763 -1.936 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@H](C)C(=O)[O-] ZINC000029466104 562024424 /nfs/dbraw/zinc/02/44/24/562024424.db2.gz QTLUBFOJUWRLJZ-QHHVJCQQSA-N -1 1 564.644 -1.988 1 0 KAAFMM COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[P@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C ZINC000029469055 562025190 /nfs/dbraw/zinc/02/51/90/562025190.db2.gz KWOGWDMYILKDND-ZLBQLAPWSA-N -1 1 684.728 -1.275 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000029548953 562030570 /nfs/dbraw/zinc/03/05/70/562030570.db2.gz WJEFCEUSQYDJIF-ZIAYIUNKSA-N -1 1 700.790 -1.548 1 0 KAAFMM N[C@H](CCC(=O)[O-])C(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000034718011 562040307 /nfs/dbraw/zinc/04/03/07/562040307.db2.gz WDFQMEVMBYQIGR-NVXWUHKLSA-N -1 1 517.561 -2.698 1 0 KAAFMM N[C@@H](C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)[C@@H](N)CCC(=O)[O-] ZINC000034718012 562040287 /nfs/dbraw/zinc/04/02/87/562040287.db2.gz WDFQMEVMBYQIGR-DOTOQJQBSA-N -1 1 517.561 -2.698 1 0 KAAFMM NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(C[P@](=O)([O-])O)cc2)NC(=O)Cn2cc(nn2)CCCNC1=O ZINC000036761377 562061481 /nfs/dbraw/zinc/06/14/81/562061481.db2.gz JEJIUKMBFQBJQM-VXKWHMMOSA-N -1 1 646.642 -1.075 1 0 KAAFMM C[C@@H](O)[C@@H](C(=O)[O-])[C@@H]1N=C(C(=O)[O-])[C@@H](S[C@H]2C[C@@H](C(=O)N3CC[C@H](NC(=O)CNC(N)=[NH2+])C3)N(C)C2)[C@@H]1C ZINC000043552818 562649673 /nfs/dbraw/zinc/64/96/73/562649673.db2.gz GOTMHICAORNMJP-IYPMDIQZSA-N -1 1 555.658 -2.013 1 0 KAAFMM COc1ccc2[nH]cc(C[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)c2c1 ZINC000049767873 562677770 /nfs/dbraw/zinc/67/77/70/562677770.db2.gz MUPXAVWJUVFUMW-LIOYBMHSSA-N -1 1 503.468 -2.215 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000049769852 562677900 /nfs/dbraw/zinc/67/79/00/562677900.db2.gz LXFLLCSMGXFYJC-JQIVYJGRSA-N -1 1 745.832 -5.324 1 0 KAAFMM N[C@@H](Cc1ccccc1)C(=O)NC(=Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049771747 562678372 /nfs/dbraw/zinc/67/83/72/562678372.db2.gz VDTGAKGMDNPMAV-UVSOOTOGSA-N -1 1 579.566 -1.548 1 0 KAAFMM N[C@H](Cc1ccccc1)C(=O)NC(=Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049771748 562678377 /nfs/dbraw/zinc/67/83/77/562678377.db2.gz VDTGAKGMDNPMAV-CNLKYHCTSA-N -1 1 579.566 -1.548 1 0 KAAFMM N[C@@H](Cc1ccccc1)C(=O)NC(=Cc1ccccc1)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049771749 562678410 /nfs/dbraw/zinc/67/84/10/562678410.db2.gz VDTGAKGMDNPMAV-DXCVRBSVSA-N -1 1 579.566 -1.548 1 0 KAAFMM N[C@H](Cc1ccccc1)C(=O)NC(=Cc1ccccc1)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049771750 562678370 /nfs/dbraw/zinc/67/83/70/562678370.db2.gz VDTGAKGMDNPMAV-IZZJOOPDSA-N -1 1 579.566 -1.548 1 0 KAAFMM NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccc(C[P@](=O)([O-])O)cc2)NC(=O)Cn2cc(nn2)CCCNC1=O ZINC000049780098 562681373 /nfs/dbraw/zinc/68/13/73/562681373.db2.gz JEJIUKMBFQBJQM-YADHBBJMSA-N -1 1 646.642 -1.075 1 0 KAAFMM CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)[N-]Cc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049783910 562683317 /nfs/dbraw/zinc/68/33/17/562683317.db2.gz MXAPIXKSJFQENZ-IFLJBQAJSA-N -1 1 580.590 -1.164 1 0 KAAFMM CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)[N-]Cc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000049784073 562683453 /nfs/dbraw/zinc/68/34/53/562683453.db2.gz MXAPIXKSJFQENZ-ADAARDCZSA-N -1 1 580.590 -1.164 1 0 KAAFMM Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OC[C@H]2O[C@H](n3cnc4c3ncnc4N)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O ZINC000049785462 562683999 /nfs/dbraw/zinc/68/39/99/562683999.db2.gz BHANORHBGGAOIV-ODPFNJTQSA-N -1 1 596.454 -2.797 1 0 KAAFMM COC(=O)[C@H]1O[C@@H](S(=O)(=O)[N-]Cc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049802386 562685686 /nfs/dbraw/zinc/68/56/86/562685686.db2.gz ODMUJFGBISHBRE-QTVCLEQKSA-N -1 1 566.563 -1.554 1 0 KAAFMM N[C@@H](CSc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000049802603 562685853 /nfs/dbraw/zinc/68/58/53/562685853.db2.gz OGNKXJCZOMAKOD-SDPJFNRWSA-N -1 1 516.532 -1.002 1 0 KAAFMM NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)[O-] ZINC000049803252 562686103 /nfs/dbraw/zinc/68/61/03/562686103.db2.gz CWNDBCRZKJEIGM-HOTGVXAUSA-N -1 1 508.507 -2.764 1 0 KAAFMM C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)[O-] ZINC000049808297 562686653 /nfs/dbraw/zinc/68/66/53/562686653.db2.gz RWBVOLUNWXRGQL-KTEKHNOJSA-N -1 1 552.560 -3.015 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049841228 562688120 /nfs/dbraw/zinc/68/81/20/562688120.db2.gz HMVUGOAYETZTAS-YWSWAUPDSA-N -1 1 733.868 -1.083 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049841347 562688262 /nfs/dbraw/zinc/68/82/62/562688262.db2.gz HIFYQQXIYPACAU-AODONRGHSA-N -1 1 719.841 -1.473 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)[C@@H](C)O)C(=O)[O-] ZINC000049841362 562688272 /nfs/dbraw/zinc/68/82/72/562688272.db2.gz FAIHJAIXQOOBQL-WVCLFEAZSA-N -1 1 670.790 -1.688 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000049853561 562688973 /nfs/dbraw/zinc/68/89/73/562688973.db2.gz YXVXEONTDCBORX-PEZVSODSSA-N -1 1 674.777 -1.590 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000049853562 562688967 /nfs/dbraw/zinc/68/89/67/562688967.db2.gz PKSODCLCMBUCPW-KXJTVXFKSA-N -1 1 686.763 -1.936 1 0 in-vitro KAAFMM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000049853564 562688958 /nfs/dbraw/zinc/68/89/58/562688958.db2.gz BZCLLEJJCVIHKZ-DHAFWGQXSA-N -1 1 688.804 -1.202 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)[O-] ZINC000049881730 562691096 /nfs/dbraw/zinc/69/10/96/562691096.db2.gz VRNNNMSLZPHMIG-CAGQPZPRSA-N -1 1 576.717 -2.116 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000049889101 562691766 /nfs/dbraw/zinc/69/17/66/562691766.db2.gz VOIVPGPGWVBENQ-PEDHHIEDSA-N -1 1 675.657 -5.712 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000049898454 562692575 /nfs/dbraw/zinc/69/25/75/562692575.db2.gz MZHSNTWQBLETDT-PEDHHIEDSA-N -1 1 675.657 -5.712 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(N)=O)c1 ZINC000049937657 562694979 /nfs/dbraw/zinc/69/49/79/562694979.db2.gz UGOGGURLWNJMSM-WBAQKLHDSA-N -1 1 707.793 -1.246 1 0 KAAFMM N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000058600233 562700872 /nfs/dbraw/zinc/70/08/72/562700872.db2.gz VVSVKKUEIZCPBC-RMVFICBOSA-N -1 1 690.751 -1.921 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NCCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000066251255 562714460 /nfs/dbraw/zinc/71/44/60/562714460.db2.gz LGTDCIFKVWHCPN-NSHGMRRFSA-N -1 1 603.637 -1.195 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)c1nn[nH]n1)C(C)C)C(=O)NCCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000066251258 562714440 /nfs/dbraw/zinc/71/44/40/562714440.db2.gz LGTDCIFKVWHCPN-BJLQDIEVSA-N -1 1 603.637 -1.195 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CO)C(C)C)C(=O)NC[C@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000066260167 562715439 /nfs/dbraw/zinc/71/54/39/562715439.db2.gz CVCMYSSQFCMBLO-XWSJACJDSA-N -1 1 523.587 -1.208 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)CO)C(C)C)C(=O)NC[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000066260168 562715461 /nfs/dbraw/zinc/71/54/61/562715461.db2.gz CVCMYSSQFCMBLO-HCXYKTFWSA-N -1 1 523.587 -1.208 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](CO)NC(=O)c1nn[nH]n1)C(=O)N[C@H](C(=O)NC[C@H](O)C(=O)Nc1cccc(C(=O)[O-])c1)C(C)C ZINC000066260233 562715432 /nfs/dbraw/zinc/71/54/32/562715432.db2.gz RAQPNJHGBFMSMB-OWSLCNJRSA-N -1 1 605.609 -2.614 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](CO)NC(=O)c1nn[nH]n1)C(=O)N[C@H](C(=O)NC[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1)C(C)C ZINC000066260234 562715453 /nfs/dbraw/zinc/71/54/53/562715453.db2.gz RAQPNJHGBFMSMB-BDXSIMOUSA-N -1 1 605.609 -2.614 1 0 KAAFMM CC(=O)OC[C@H]1O[C@@H](NC(=O)CNC(=O)n2cc(F)c(=O)[n-]c2=O)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000072112921 562722230 /nfs/dbraw/zinc/72/22/30/562722230.db2.gz ZUAPDEDJSAAABX-WDGOXLLCSA-N -1 1 520.398 -2.161 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000072118909 562723686 /nfs/dbraw/zinc/72/36/86/562723686.db2.gz WMUMKMOWFMSBRN-PQELLVMMSA-N -1 1 591.666 -2.213 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072125125 562725213 /nfs/dbraw/zinc/72/52/13/562725213.db2.gz VZIFIEBQPWZXQN-YNAZAZDCSA-N -1 1 731.852 -1.235 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000072141153 562729287 /nfs/dbraw/zinc/72/92/87/562729287.db2.gz PKSODCLCMBUCPW-GSOWEQMBSA-N -1 1 686.763 -1.936 1 0 KAAFMM 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(=O)N[C@H](CO)C(=O)[O-] ZINC000084652591 562746597 /nfs/dbraw/zinc/74/65/97/562746597.db2.gz XZYPZBGJSWEIQI-UERWRGBPSA-N -1 1 706.729 -2.367 1 0 KAAFMM 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(=O)N[C@@H](CO)C(=O)[O-] ZINC000084652935 562746682 /nfs/dbraw/zinc/74/66/82/562746682.db2.gz XZYPZBGJSWEIQI-HVAMYJMISA-N -1 1 706.729 -2.367 1 0 KAAFMM 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(=O)N[C@H](C)C(=O)[O-] ZINC000084668418 562747598 /nfs/dbraw/zinc/74/75/98/562747598.db2.gz XSIKFDATKJWESS-GCPWLZLNSA-N -1 1 690.730 -1.340 1 0 KAAFMM 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(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000084758039 562752499 /nfs/dbraw/zinc/75/24/99/562752499.db2.gz ZVURVQZZPGLAFI-LUVDPRQJSA-N -1 1 733.755 -2.484 1 0 KAAFMM 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(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000084758041 562752518 /nfs/dbraw/zinc/75/25/18/562752518.db2.gz ZVURVQZZPGLAFI-PYRYHMDCSA-N -1 1 733.755 -2.484 1 0 KAAFMM CC1(C)Nc2nc(N)[n-]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000084758446 562752580 /nfs/dbraw/zinc/75/25/80/562752580.db2.gz QCWCABDSXQYDST-GWKRVTOESA-N -1 1 634.636 -3.683 1 0 in-vitro KAAFMM CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084758612 562752660 /nfs/dbraw/zinc/75/26/60/562752660.db2.gz NBNJYMNLIJYJLP-XSWJXKHESA-N -1 1 620.595 -3.015 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095540781 562755998 /nfs/dbraw/zinc/75/59/98/562755998.db2.gz HNQRVDUHKUYQHY-DQGGMIFGSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095541376 562756032 /nfs/dbraw/zinc/75/60/32/562756032.db2.gz HNQRVDUHKUYQHY-AZCRNNOYSA-N -1 1 744.832 -2.846 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@H](CO)C(N)=O ZINC000095541402 562756072 /nfs/dbraw/zinc/75/60/72/562756072.db2.gz VAKAKBSVAGSNTP-UHTVJTLDSA-N -1 1 798.895 -2.302 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095541585 562756188 /nfs/dbraw/zinc/75/61/88/562756188.db2.gz HNQRVDUHKUYQHY-OXZBAMKGSA-N -1 1 744.832 -2.846 1 0 KAAFMM Cc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)cc1 ZINC000095541746 562756336 /nfs/dbraw/zinc/75/63/36/562756336.db2.gz ZHROATGUFVHNPC-LJXGPVSSSA-N -1 1 782.896 -1.355 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095542035 562756493 /nfs/dbraw/zinc/75/64/93/562756493.db2.gz HNQRVDUHKUYQHY-JHKALWOVSA-N -1 1 744.832 -2.846 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)C(C)C)C(=O)NCC(N)=O ZINC000095542272 562756616 /nfs/dbraw/zinc/75/66/16/562756616.db2.gz KBGUFGVECJWCMH-VLQQNCFDSA-N -1 1 754.842 -1.533 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095542404 562756718 /nfs/dbraw/zinc/75/67/18/562756718.db2.gz HNQRVDUHKUYQHY-OYHORMKUSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095542522 562756786 /nfs/dbraw/zinc/75/67/86/562756786.db2.gz HNQRVDUHKUYQHY-DLCDSXJVSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095543019 562757010 /nfs/dbraw/zinc/75/70/10/562757010.db2.gz HNQRVDUHKUYQHY-HFBCXCLPSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095543044 562757053 /nfs/dbraw/zinc/75/70/53/562757053.db2.gz HNQRVDUHKUYQHY-HFDWIEFGSA-N -1 1 744.832 -2.846 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095543048 562757067 /nfs/dbraw/zinc/75/70/67/562757067.db2.gz HXSRTRBYLJIMKP-PKNMDTBHSA-N -1 1 768.869 -1.663 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095543111 562757076 /nfs/dbraw/zinc/75/70/76/562757076.db2.gz HNQRVDUHKUYQHY-PRDVQWLOSA-N -1 1 744.832 -2.846 1 0 KAAFMM CC(C)[C@H](NC(=O)Cc1[nH]c(=O)[nH]c1[O-])C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1[nH]c(O)nc1O)C(C)C ZINC000095546153 562758386 /nfs/dbraw/zinc/75/83/86/562758386.db2.gz ZSWPVCMTPFBNIY-DSIMVVOVSA-N -1 1 778.864 -1.359 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095547574 562758812 /nfs/dbraw/zinc/75/88/12/562758812.db2.gz PDNANSUBGUJUJY-RCEFDBTISA-N -1 1 782.896 -1.321 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(C)C)C(=O)NCC(N)=O ZINC000095548262 562759201 /nfs/dbraw/zinc/75/92/01/562759201.db2.gz QZYUFPDOTMWDCQ-UZHHEQFGSA-N -1 1 780.880 -1.737 1 0 in-vivo KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(C)C)C(=O)NCC(N)=O ZINC000095548273 562759170 /nfs/dbraw/zinc/75/91/70/562759170.db2.gz WCJNWJPRBIKFOI-RAQYDSHXSA-N -1 1 794.907 -1.347 1 0 in-vivo KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(C)C)C(=O)NCC(N)=O ZINC000095548274 562759174 /nfs/dbraw/zinc/75/91/74/562759174.db2.gz WCJNWJPRBIKFOI-DKFCCSOVSA-N -1 1 794.907 -1.347 1 0 in-vivo KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095548275 562759208 /nfs/dbraw/zinc/75/92/08/562759208.db2.gz VQOLDUQKUDXMRW-LWADKFIXSA-N -1 1 807.906 -1.182 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548298 562759229 /nfs/dbraw/zinc/75/92/29/562759229.db2.gz HNQRVDUHKUYQHY-JQZXIOIQSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548299 562759221 /nfs/dbraw/zinc/75/92/21/562759221.db2.gz HNQRVDUHKUYQHY-JRBASJLZSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548302 562759275 /nfs/dbraw/zinc/75/92/75/562759275.db2.gz HNQRVDUHKUYQHY-NHYJECHLSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548314 562759259 /nfs/dbraw/zinc/75/92/59/562759259.db2.gz HNQRVDUHKUYQHY-YNTGQKLOSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548315 562759251 /nfs/dbraw/zinc/75/92/51/562759251.db2.gz HNQRVDUHKUYQHY-JFOHGXHASA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548318 562759269 /nfs/dbraw/zinc/75/92/69/562759269.db2.gz HNQRVDUHKUYQHY-XFASLETNSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095549230 562759822 /nfs/dbraw/zinc/75/98/22/562759822.db2.gz HNQRVDUHKUYQHY-LSYLRQOFSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095549243 562759837 /nfs/dbraw/zinc/75/98/37/562759837.db2.gz HNQRVDUHKUYQHY-PLFWLVBQSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095549244 562759855 /nfs/dbraw/zinc/75/98/55/562759855.db2.gz HNQRVDUHKUYQHY-NWYALFIFSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095549260 562759846 /nfs/dbraw/zinc/75/98/46/562759846.db2.gz HNQRVDUHKUYQHY-ULUWBBDRSA-N -1 1 744.832 -2.846 1 0 KAAFMM CC(=O)N[C@H]1[C@H]([C@H](OC(=O)NCCCNC(=O)c2ccc3ccccc3c2[O-])[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+] ZINC000095563316 562763952 /nfs/dbraw/zinc/76/39/52/562763952.db2.gz SCRQPWJGRHEZLN-QAFZHGILSA-N -1 1 602.601 -1.163 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000095564375 562764288 /nfs/dbraw/zinc/76/42/88/562764288.db2.gz GZSUFAAGVCBEJF-ULKMUXEJSA-N -1 1 773.820 -1.560 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000095588796 562774730 /nfs/dbraw/zinc/77/47/30/562774730.db2.gz WZZRSBZIOCWYRM-FEOMWGFWSA-N -1 1 809.839 -6.769 1 0 KAAFMM CC(=O)N[C@@H](Cc1ccc(C[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O ZINC000095606117 562781941 /nfs/dbraw/zinc/78/19/41/562781941.db2.gz OBHMLAGZGKDJMY-UHTVJTLDSA-N -1 1 838.897 -1.825 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095607089 562782608 /nfs/dbraw/zinc/78/26/08/562782608.db2.gz SNPUAPGFHRJGOV-UAKCFMCSSA-N -1 1 774.898 -1.602 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)[O-] ZINC000095607090 562782620 /nfs/dbraw/zinc/78/26/20/562782620.db2.gz UVPARNQXEKLXBX-BKLNKHJRSA-N -1 1 748.835 -3.039 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095607096 562782616 /nfs/dbraw/zinc/78/26/16/562782616.db2.gz NKYZCEZHCWDFSL-QCYKOXEBSA-N -1 1 769.857 -2.268 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095607106 562782665 /nfs/dbraw/zinc/78/26/65/562782665.db2.gz RNOHJNOPQBIUAQ-QCYKOXEBSA-N -1 1 769.857 -2.268 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000095607613 562782927 /nfs/dbraw/zinc/78/29/27/562782927.db2.gz XSYMBKQKMSKFJU-LEKCGIOJSA-N -1 1 742.856 -1.450 1 0 in-vivo KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095607896 562783206 /nfs/dbraw/zinc/78/32/06/562783206.db2.gz MCZQOXNSCXTMMV-GPZFAZAFSA-N -1 1 786.859 -1.524 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)/C(=C\c1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095607898 562783212 /nfs/dbraw/zinc/78/32/12/562783212.db2.gz GWXLIBPXKRSJLI-WFQIXPPXSA-N -1 1 766.853 -1.233 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095608301 562783458 /nfs/dbraw/zinc/78/34/58/562783458.db2.gz YSZYFTORTNQDNC-NKSUJDJASA-N -1 1 786.859 -1.524 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095608444 562783531 /nfs/dbraw/zinc/78/35/31/562783531.db2.gz CJAORFIPPWIGPG-PKNMDTBHSA-N -1 1 768.869 -1.663 1 0 in-vivo KAAFMM CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)[O-] ZINC000095608472 562783540 /nfs/dbraw/zinc/78/35/40/562783540.db2.gz VWASSZMKUODMSC-CNTGMVAMSA-N -1 1 835.913 -4.562 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095608501 562783547 /nfs/dbraw/zinc/78/35/47/562783547.db2.gz STGKSWSPWGABMM-YNTMFAKQSA-N -1 1 775.886 -2.207 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095608536 562783571 /nfs/dbraw/zinc/78/35/71/562783571.db2.gz MCZQOXNSCXTMMV-NKSUJDJASA-N -1 1 786.859 -1.524 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)[O-] ZINC000095608646 562783620 /nfs/dbraw/zinc/78/36/20/562783620.db2.gz GYMQUJJDQNJGFH-RCEFDBTISA-N -1 1 782.896 -1.273 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095608653 562783635 /nfs/dbraw/zinc/78/36/35/562783635.db2.gz NUNBRHVOPFWRRG-LJXGPVSSSA-N -1 1 782.896 -1.273 1 0 in-vivo KAAFMM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)NCC(N)=O)C(C)C ZINC000095608776 562783687 /nfs/dbraw/zinc/78/36/87/562783687.db2.gz YKGXQQSRQAARFJ-PKNMDTBHSA-N -1 1 768.869 -1.663 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095610446 562784423 /nfs/dbraw/zinc/78/44/23/562784423.db2.gz HZFTWHZKERFIPD-YETVUXLRSA-N -1 1 782.896 -1.273 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095611109 562784862 /nfs/dbraw/zinc/78/48/62/562784862.db2.gz JONDBPJBTWQNDY-RCEFDBTISA-N -1 1 782.896 -1.273 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095611127 562784831 /nfs/dbraw/zinc/78/48/31/562784831.db2.gz JOXXADDFFWZHEE-JMZWVCJUSA-N -1 1 780.880 -1.437 1 0 in-vivo KAAFMM CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611150 562784849 /nfs/dbraw/zinc/78/48/49/562784849.db2.gz HNQRVDUHKUYQHY-KYHHALJESA-N -1 1 744.832 -2.846 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095611237 562784888 /nfs/dbraw/zinc/78/48/88/562784888.db2.gz ZVHVSLFHFUNULA-GPZFAZAFSA-N -1 1 784.868 -1.958 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611243 562784910 /nfs/dbraw/zinc/78/49/10/562784910.db2.gz HNQRVDUHKUYQHY-KZQIJMTJSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611244 562784902 /nfs/dbraw/zinc/78/49/02/562784902.db2.gz HNQRVDUHKUYQHY-DDBGIMTGSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611248 562784939 /nfs/dbraw/zinc/78/49/39/562784939.db2.gz HNQRVDUHKUYQHY-MASZLTEFSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611249 562784929 /nfs/dbraw/zinc/78/49/29/562784929.db2.gz HNQRVDUHKUYQHY-HSQNVRHTSA-N -1 1 744.832 -2.846 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095611313 562784986 /nfs/dbraw/zinc/78/49/86/562784986.db2.gz CJAORFIPPWIGPG-ZJKHCNMWSA-N -1 1 768.869 -1.663 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611393 562784995 /nfs/dbraw/zinc/78/49/95/562784995.db2.gz HNQRVDUHKUYQHY-GWVYKECKSA-N -1 1 744.832 -2.846 1 0 KAAFMM COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)cc1 ZINC000095611423 562785022 /nfs/dbraw/zinc/78/50/22/562785022.db2.gz UDRQJSZEYSYLFI-JMZWVCJUSA-N -1 1 798.895 -1.655 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095611513 562785079 /nfs/dbraw/zinc/78/50/79/562785079.db2.gz HGZUVLTVMQYIIF-GPZFAZAFSA-N -1 1 803.314 -1.010 1 0 KAAFMM Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]3O[C@H]([n+]4cn(C)c5c4nc(N)[nH]c5=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 ZINC000095613297 562786213 /nfs/dbraw/zinc/78/62/13/562786213.db2.gz XHWOIYZXNKJMSK-WGIMJHEJSA-P -1 1 818.480 -5.118 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095613716 562786481 /nfs/dbraw/zinc/78/64/81/562786481.db2.gz HNQRVDUHKUYQHY-NPJMLQJUSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095613717 562786471 /nfs/dbraw/zinc/78/64/71/562786471.db2.gz HNQRVDUHKUYQHY-KUEHFBCJSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095614560 562786687 /nfs/dbraw/zinc/78/66/87/562786687.db2.gz HNQRVDUHKUYQHY-DYRSJPJJSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095614568 562786749 /nfs/dbraw/zinc/78/67/49/562786749.db2.gz HNQRVDUHKUYQHY-VCXBPWIGSA-N -1 1 744.832 -2.846 1 0 KAAFMM CSCC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095614656 562786811 /nfs/dbraw/zinc/78/68/11/562786811.db2.gz HNQRVDUHKUYQHY-WRUQEBNYSA-N -1 1 744.832 -2.846 1 0 KAAFMM CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000095615406 562787276 /nfs/dbraw/zinc/78/72/76/562787276.db2.gz ILERMKZJLBCCNH-UOLJLTGZSA-N -1 1 754.842 -1.909 1 0 KAAFMM CSCC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)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 562794922 /nfs/dbraw/zinc/79/49/22/562794922.db2.gz HIFRLGDCEFMVFP-JRRSVIDUSA-N -1 1 847.993 -2.100 1 0 KAAFMM C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)[O-])[C@H](C)O ZINC000096902679 562797609 /nfs/dbraw/zinc/79/76/09/562797609.db2.gz NJBSUWCBYXYALC-XCQNKYIYSA-N -1 1 782.849 -5.437 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000096902682 562797604 /nfs/dbraw/zinc/79/76/04/562797604.db2.gz CTQBZZOOOPNMNB-RKIDTLIPSA-N -1 1 712.801 -1.451 1 0 KAAFMM NC1=NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H](N)CCCN1 ZINC000096902816 562797674 /nfs/dbraw/zinc/79/76/74/562797674.db2.gz QPJXYZMKAFDSFD-XSLAGTTESA-N -1 1 619.636 -5.065 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000096904134 562798121 /nfs/dbraw/zinc/79/81/21/562798121.db2.gz UOVZJPFYANZMEY-ZZTDLJEGSA-N -1 1 635.719 -2.001 1 0 KAAFMM CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000096905524 562798492 /nfs/dbraw/zinc/79/84/92/562798492.db2.gz TYVPLADXNNKMJB-FALOATQWSA-N -1 1 595.654 -2.594 1 0 KAAFMM CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O ZINC000096914774 562800865 /nfs/dbraw/zinc/80/08/65/562800865.db2.gz HDTGJXCYWMHLPO-JJRNAQNQSA-N -1 1 806.915 -2.898 1 0 KAAFMM O=C([O-])C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@H](O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]3O5 ZINC000103229909 562818084 /nfs/dbraw/zinc/81/80/84/562818084.db2.gz AYCIZZYPUWKDHE-PHQUVDNKSA-N -1 1 505.476 -1.431 1 0 KAAFMM CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000150533987 562843874 /nfs/dbraw/zinc/84/38/74/562843874.db2.gz XGXJSHDUFFCEOU-GPZFAZAFSA-N -1 1 894.765 -1.059 1 0 KAAFMM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000150600336 562847132 /nfs/dbraw/zinc/84/71/32/562847132.db2.gz SXGOOXLMPYQSGU-UPEGCVFZSA-N -1 1 762.866 -2.425 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CO)C(=O)[O-] ZINC000169290958 562851833 /nfs/dbraw/zinc/85/18/33/562851833.db2.gz BNAKEFJSCFFVHN-QQCJEOGWSA-N -1 1 848.829 -9.485 1 0 KAAFMM CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000169317023 562855857 /nfs/dbraw/zinc/85/58/57/562855857.db2.gz YZUHEFFANAJXRX-SDYKOTSWSA-N -1 1 713.814 -1.109 1 0 KAAFMM C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CN)[C@@H](C)O)[C@@H](C)O)C(=O)[O-] ZINC000169327985 562858217 /nfs/dbraw/zinc/85/82/17/562858217.db2.gz QNNHFUJQKBTMCR-YGMNCONUSA-N -1 1 813.819 -8.332 1 0 KAAFMM C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CN)[C@@H](C)O)C(=O)[O-] ZINC000169327986 562858215 /nfs/dbraw/zinc/85/82/15/562858215.db2.gz MNADWIUIHPDMBZ-FATONPSOSA-N -1 1 712.714 -7.197 1 0 KAAFMM C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000169327987 562858220 /nfs/dbraw/zinc/85/82/20/562858220.db2.gz UWAYAEIWQLLVSB-MPNIINQASA-N -1 1 611.609 -6.063 1 0 KAAFMM CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](S(=O)(=O)[N-]Cc3ccc(S(N)(=O)=O)cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000169330130 562858666 /nfs/dbraw/zinc/85/86/66/562858666.db2.gz RMHAYQJKUUSZJQ-JUJWBDIVSA-N -1 1 868.842 -1.627 1 0 KAAFMM CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)[N-]Cc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000169332602 562859198 /nfs/dbraw/zinc/85/91/98/562859198.db2.gz RMHAYQJKUUSZJQ-WPHPRKDWSA-N -1 1 868.842 -1.627 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CSCc1cn(CCO[C@@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)nn1)C(=O)[O-] ZINC000299829602 562884944 /nfs/dbraw/zinc/88/49/44/562884944.db2.gz HSIZQPPJJRIODZ-HIHMLEACSA-N -1 1 738.753 -5.459 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CSCc1cn(CCO[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@@H]2O)nn1)C(=O)[O-] ZINC000299829605 562884920 /nfs/dbraw/zinc/88/49/20/562884920.db2.gz HSIZQPPJJRIODZ-LXXFIDNASA-N -1 1 738.753 -5.459 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CSCc1cn(CCO[C@H]2O[C@H](CF)[C@@H](O)[C@H](O)[C@H]2O)nn1)C(=O)[O-] ZINC000299829607 562884922 /nfs/dbraw/zinc/88/49/22/562884922.db2.gz HSIZQPPJJRIODZ-MHFAGEGTSA-N -1 1 738.753 -5.459 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CSCc1cn(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)C(=O)[O-] ZINC000299838606 562887902 /nfs/dbraw/zinc/88/79/02/562887902.db2.gz QRHAKFIOAWDJIR-HIHMLEACSA-N -1 1 736.762 -6.437 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CSCc1cn(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1)C(=O)[O-] ZINC000299838608 562887878 /nfs/dbraw/zinc/88/78/78/562887878.db2.gz QRHAKFIOAWDJIR-KNLCAOPOSA-N -1 1 736.762 -6.437 1 0 KAAFMM NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CSCc1cn(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1)C(=O)[O-] ZINC000299838610 562887891 /nfs/dbraw/zinc/88/78/91/562887891.db2.gz QRHAKFIOAWDJIR-LXXFIDNASA-N -1 1 736.762 -6.437 1 0 KAAFMM CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)[N-]CCOS(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299839341 562888196 /nfs/dbraw/zinc/88/81/96/562888196.db2.gz XWGMBFCMKKHXPR-LJIZCISZSA-N -1 1 534.518 -2.791 1 0 KAAFMM C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000473106364 562898250 /nfs/dbraw/zinc/89/82/50/562898250.db2.gz WSINNSBLQGGXAE-ZEWNOJEFSA-N -1 1 570.603 -1.945 1 0 KAAFMM Nc1ncnc2c1ncn2[C@H]1CNC[C@@H](COS(=O)(=O)[N-]C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)O1 ZINC000473111601 562898617 /nfs/dbraw/zinc/89/86/17/562898617.db2.gz APHOBLLAJQOQAV-RDUHTLEXSA-O -1 1 556.651 -1.582 1 0 KAAFMM CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])[C@@H](C)O ZINC000653903420 562917576 /nfs/dbraw/zinc/91/75/76/562917576.db2.gz WDXWZYQYQDBYIM-NCGIYZOMSA-N -1 1 626.668 -3.835 1 0 KAAFMM