smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000003924413 561686233 /nfs/dbraw/zinc/68/62/33/561686233.db2.gz PASMAMFMZLIBKE-JYJNAYRXSA-N 0 1 522.563 -3.126 1 0 KAAFMN CC(C)C[C@@H](CN(C)[C@@H](CC(C)C)C(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C ZINC000003934709 561688360 /nfs/dbraw/zinc/68/83/60/561688360.db2.gz SBNNIKQEVVMLRB-POOCDACNSA-N 0 1 748.923 -1.387 1 0 KAAFMN CN1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1 ZINC000004392966 561694762 /nfs/dbraw/zinc/69/47/62/561694762.db2.gz WFVKOTYYEOGHGI-FDFHNCONSA-N 0 1 510.595 -1.348 1 0 KAAFMN C[S@](=O)CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000014254712 561738584 /nfs/dbraw/zinc/73/85/84/561738584.db2.gz FMRTYTBONSAXIF-FWVZVIQPSA-N 0 1 531.635 -1.156 1 0 KAAFMN N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000025978998 561763723 /nfs/dbraw/zinc/76/37/23/561763723.db2.gz FZARTGVLISXYBP-VUBDRERZSA-N 0 1 574.679 -1.286 1 0 KAAFMN NC(=O)[C@@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026179483 561771380 /nfs/dbraw/zinc/77/13/80/561771380.db2.gz HNDAPGXWFDLKOJ-CMOCDZPBSA-N 0 1 538.605 -1.256 1 0 KAAFMN NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026181761 561771814 /nfs/dbraw/zinc/77/18/14/561771814.db2.gz HNDAPGXWFDLKOJ-LRSLUSHPSA-N 0 1 538.605 -1.256 1 0 KAAFMN NC(=O)[C@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026183349 561772181 /nfs/dbraw/zinc/77/21/81/561772181.db2.gz HNDAPGXWFDLKOJ-CBPXPLCBSA-N 0 1 538.605 -1.256 1 0 KAAFMN NC(=O)[C@@H]1CCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026183730 561772151 /nfs/dbraw/zinc/77/21/51/561772151.db2.gz WCYSVYGPAPZADV-XSDIEEQYSA-N 0 1 524.578 -1.646 1 0 KAAFMN NC(=O)[C@@H]1CCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000026250282 561773877 /nfs/dbraw/zinc/77/38/77/561773877.db2.gz RAYNTFITBYGTEZ-MYGLTJDJSA-N 0 1 538.605 -1.256 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(N)=O ZINC000026396040 561786994 /nfs/dbraw/zinc/78/69/94/561786994.db2.gz PYMRHYWECWSZQC-SJOJMEJSSA-N 0 1 674.844 -1.726 1 0 KAAFMN 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(N)=O ZINC000026574830 561798927 /nfs/dbraw/zinc/79/89/27/561798927.db2.gz YLMMKCKBNBSMTL-PWRRRBSQSA-N 0 1 685.779 -2.535 1 0 KAAFMN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CO)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026577405 561801556 /nfs/dbraw/zinc/80/15/56/561801556.db2.gz ZHLLWZPGOZUQSI-WPMUBMLPSA-N 0 1 736.871 -1.563 1 0 KAAFMN CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000026646523 561807519 /nfs/dbraw/zinc/80/75/19/561807519.db2.gz KJLIYQGBYXLKMN-OBUPLIBYSA-N 0 1 582.659 -2.027 1 0 KAAFMN C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CCCNC1=O ZINC000026726678 561816091 /nfs/dbraw/zinc/81/60/91/561816091.db2.gz XTENOJSBINRTHZ-XKBHGSEBSA-N 0 1 707.782 -4.395 1 0 KAAFMN COc1ccc(CC[NH2+]C[C@H](O)Cn2c(=O)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3nc(N)[n-]c(=O)c32)cc1OC ZINC000027106070 561840186 /nfs/dbraw/zinc/84/01/86/561840186.db2.gz OJLAIPVNDDXXDR-URMHTCDESA-N 0 1 536.542 -2.710 1 0 KAAFMN COc1ccc(CC[NH2+]C[C@H](O)Cn2c(=O)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3nc(N)[n-]c(=O)c32)cc1OC ZINC000027106077 561840200 /nfs/dbraw/zinc/84/02/00/561840200.db2.gz OJLAIPVNDDXXDR-SDFHYRMMSA-N 0 1 536.542 -2.710 1 0 KAAFMN 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(N)=O)C(N)=O ZINC000027406347 561855541 /nfs/dbraw/zinc/85/55/41/561855541.db2.gz AZAUGUXJCGJKDX-QORCZRPOSA-N 0 1 700.819 -2.305 1 0 KAAFMN 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(N)=O)C(N)=O ZINC000027408018 561855878 /nfs/dbraw/zinc/85/58/78/561855878.db2.gz ASYFQNODJNKUJZ-CQJMVLFOSA-N 0 1 682.779 -2.012 1 0 KAAFMN 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](CO)C(N)=O ZINC000027408020 561855887 /nfs/dbraw/zinc/85/58/87/561855887.db2.gz AAKKFHPDZYQOJN-QORCZRPOSA-N 0 1 641.726 -2.285 1 0 KAAFMN 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(N)=O)C(N)=O ZINC000027408270 561855969 /nfs/dbraw/zinc/85/59/69/561855969.db2.gz AAYJOSVJNYTZTC-QORCZRPOSA-N 0 1 668.752 -2.402 1 0 KAAFMN 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](CO)C(N)=O ZINC000027408687 561856025 /nfs/dbraw/zinc/85/60/25/561856025.db2.gz HPIUMFDVMGJGDP-ZJZGAYNASA-N 0 1 659.766 -2.578 1 0 KAAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000027409180 561856160 /nfs/dbraw/zinc/85/61/60/561856160.db2.gz CPKXJZXITDEBEX-ASDGIDEWSA-N 0 1 669.805 -1.064 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000027411202 561856452 /nfs/dbraw/zinc/85/64/52/561856452.db2.gz FCJKHAMMXBSWPD-HJOGWXRNSA-N 0 1 611.700 -1.646 1 0 KAAFMN 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(N)=O)[C@@H](C)O ZINC000027412930 561856698 /nfs/dbraw/zinc/85/66/98/561856698.db2.gz WCINJEORQUFVAP-PEZVSODSSA-N 0 1 673.793 -2.189 1 0 KAAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N[C@@H](O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000027413345 561856733 /nfs/dbraw/zinc/85/67/33/561856733.db2.gz JHCLYQFTIAJXIV-CDNNERCOSA-N 0 1 574.704 -1.263 1 0 KAAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N[C@H](O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000027413350 561856642 /nfs/dbraw/zinc/85/66/42/561856642.db2.gz JHCLYQFTIAJXIV-GRSYGWAWSA-N 0 1 574.704 -1.263 1 0 KAAFMN 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](C(N)=O)[C@@H](C)O ZINC000027413374 561856759 /nfs/dbraw/zinc/85/67/59/561856759.db2.gz JDLMXPNPWCVMFN-PZIWFPJOSA-N 0 1 655.753 -1.896 1 0 KAAFMN 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](C)C(N)=O ZINC000027413379 561856687 /nfs/dbraw/zinc/85/66/87/561856687.db2.gz PBFDCKPPQLIMKT-KMAVCZJNSA-N 0 1 625.727 -1.257 1 0 KAAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O ZINC000027413979 561856812 /nfs/dbraw/zinc/85/68/12/561856812.db2.gz LRRDYVCINWLBPJ-VABKMULXSA-N 0 1 629.740 -1.939 1 0 KAAFMN 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(N)=O)C(N)=O ZINC000027415585 561857071 /nfs/dbraw/zinc/85/70/71/561857071.db2.gz MNYFHGRLCMKLHN-ZJZGAYNASA-N 0 1 686.792 -2.695 1 0 KAAFMN C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O ZINC000027419353 561857408 /nfs/dbraw/zinc/85/74/08/561857408.db2.gz VXAURRXNPMFRFK-HSQYWUDLSA-N 0 1 583.646 -2.282 1 0 KAAFMN CSCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCC(N)=O)C(C)C ZINC000027420449 561857584 /nfs/dbraw/zinc/85/75/84/561857584.db2.gz KRYUDGYHMWBUHI-YDHSSHFGSA-N 0 1 595.723 -2.135 1 0 KAAFMN C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000027420943 561857716 /nfs/dbraw/zinc/85/77/16/561857716.db2.gz OJPCBCNKNRIOCG-YSSFQJQWSA-N 0 1 512.567 -1.788 1 0 KAAFMN 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(N)=O ZINC000027422585 561857810 /nfs/dbraw/zinc/85/78/10/561857810.db2.gz VYKADEPDDFSSKJ-FHWLQOOXSA-N 0 1 565.628 -3.506 1 0 KAAFMN 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(N)=O ZINC000027422590 561857839 /nfs/dbraw/zinc/85/78/39/561857839.db2.gz IYQGCBALBYYEOG-OJELSEKLSA-N 0 1 613.672 -2.921 1 0 KAAFMN NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(N)=O ZINC000027422906 561858023 /nfs/dbraw/zinc/85/80/23/561858023.db2.gz HWMXPUXMFKVHIC-ACRUOGEOSA-N 0 1 553.620 -2.248 1 0 KAAFMN NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1 ZINC000027423295 561858001 /nfs/dbraw/zinc/85/80/01/561858001.db2.gz INZMGSSLJVXJNB-VABKMULXSA-N 0 1 624.699 -2.742 1 0 KAAFMN 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(N)=O ZINC000027423461 561857970 /nfs/dbraw/zinc/85/79/70/561857970.db2.gz VEJQULXGRWZPSL-QZHFEQFPSA-N 0 1 549.629 -2.351 1 0 KAAFMN NC(=O)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027424586 561858110 /nfs/dbraw/zinc/85/81/10/561858110.db2.gz RRVIOUQEFZCRAQ-UFYCRDLUSA-N 0 1 556.576 -2.333 1 0 KAAFMN 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(N)=O ZINC000027425571 561858403 /nfs/dbraw/zinc/85/84/03/561858403.db2.gz WFAGMDKSWWITNS-FIRPJDEBSA-N 0 1 620.708 -2.844 1 0 KAAFMN N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027427322 561858689 /nfs/dbraw/zinc/85/86/89/561858689.db2.gz PJDWVAIEDJTRJD-VABKMULXSA-N 0 1 570.647 -1.080 1 0 KAAFMN CC(C)C[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]([NH3+])CC(=O)NCCCC[C@H](C(=O)NCC(=O)[O-])NC(=O)[C@@H](CO)NC1=O ZINC000027427671 561858749 /nfs/dbraw/zinc/85/87/49/561858749.db2.gz NOMMWQVCLVARIZ-HSFUPAIVSA-N 0 1 628.684 -4.552 1 0 KAAFMN CSCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)C(C)C ZINC000027429892 561859070 /nfs/dbraw/zinc/85/90/70/561859070.db2.gz NLQPBWHUMBFUGG-ZWOKBUDYSA-N 0 1 524.644 -1.642 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 561870943 /nfs/dbraw/zinc/87/09/43/561870943.db2.gz PURRMXYPQRIZKW-ZBNLSIEYSA-N 0 1 690.803 -2.660 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 561871043 /nfs/dbraw/zinc/87/10/43/561871043.db2.gz XCAWBIUNEPUWMR-NNOAOKEHSA-N 0 1 648.722 -3.684 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 561870994 /nfs/dbraw/zinc/87/09/94/561870994.db2.gz UVIRZTGCRKJBQP-HLPMGDECSA-N 0 1 724.820 -1.943 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 561870986 /nfs/dbraw/zinc/87/09/86/561870986.db2.gz DLURFZOOMACLBT-BEOMXEAASA-N 0 1 719.801 -4.050 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000027562860 561871164 /nfs/dbraw/zinc/87/11/64/561871164.db2.gz QTLUBFOJUWRLJZ-BKMLAKOTSA-N 0 1 564.644 -1.988 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1cnc[nH]1)C(=O)N[C@@H](C)C(N)=O ZINC000027563483 561871375 /nfs/dbraw/zinc/87/13/75/561871375.db2.gz DRBANBLHQVVAFT-PHVMSBPJSA-N 0 1 548.645 -1.525 1 0 KAAFMN 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)CC(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027563485 561871405 /nfs/dbraw/zinc/87/14/05/561871405.db2.gz JSICPWBHSIWSFO-YLOCQNNFSA-N 0 1 647.778 -1.384 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 561871850 /nfs/dbraw/zinc/87/18/50/561871850.db2.gz UVIRZTGCRKJBQP-GTTSDJNJSA-N 0 1 724.820 -1.943 1 0 KAAFMN 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(C)=O)C(C)C)C(=O)N[C@@H](C)C(N)=O ZINC000027564618 561872018 /nfs/dbraw/zinc/87/20/18/561872018.db2.gz WNYJDCFTKYZIGA-IDHFNIEOSA-N 0 1 704.830 -2.270 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[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 561871983 /nfs/dbraw/zinc/87/19/83/561871983.db2.gz QHOGFQRFTVYXJJ-ACWNVDMZSA-N 0 1 732.884 -1.633 1 0 KAAFMN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc32)C[NH2+]1)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000027655800 561877578 /nfs/dbraw/zinc/87/75/78/561877578.db2.gz SWILBACRTXQBJK-OJJQZRKESA-N 0 1 691.746 -1.182 1 0 KAAFMN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C[NH2+]1)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-] ZINC000027656508 561877634 /nfs/dbraw/zinc/87/76/34/561877634.db2.gz KHQOMXLMAJZQMD-CGBFIWBNSA-N 0 1 631.647 -3.432 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O ZINC000027849021 561885818 /nfs/dbraw/zinc/88/58/18/561885818.db2.gz RMDVSWZNKJJSEA-KCMORZRYSA-N 0 1 514.668 -1.111 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028008396 561895966 /nfs/dbraw/zinc/89/59/66/561895966.db2.gz PEOMQGDHHUZYPM-DQMQTHDISA-N 0 1 642.710 -1.512 1 0 KAAFMN 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](CO)C(=O)OCc1ccccc1 ZINC000028018751 561898012 /nfs/dbraw/zinc/89/80/12/561898012.db2.gz SFRUYTIDMCWHDO-LENLALOCSA-N 0 1 642.710 -2.245 1 0 KAAFMN 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)OCCc1ccccc1 ZINC000028019425 561898097 /nfs/dbraw/zinc/89/80/97/561898097.db2.gz HVKQGTAYXDPLAJ-HNRCJHGASA-N 0 1 640.738 -1.175 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028022089 561898735 /nfs/dbraw/zinc/89/87/35/561898735.db2.gz BFGGUSIFWZNZMT-NWNSSNRKSA-N 0 1 626.711 -1.217 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028022125 561898672 /nfs/dbraw/zinc/89/86/72/561898672.db2.gz BFGGUSIFWZNZMT-OEAPKWIVSA-N 0 1 626.711 -1.217 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028022130 561898733 /nfs/dbraw/zinc/89/87/33/561898733.db2.gz BFGGUSIFWZNZMT-JTIVYOABSA-N 0 1 626.711 -1.217 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028086114 561899150 /nfs/dbraw/zinc/89/91/50/561899150.db2.gz BFGGUSIFWZNZMT-VNJQJXRGSA-N 0 1 626.711 -1.217 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028086647 561899222 /nfs/dbraw/zinc/89/92/22/561899222.db2.gz BFGGUSIFWZNZMT-BIKDHEHWSA-N 0 1 626.711 -1.217 1 0 KAAFMN C[C@@H](O)[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)OCc1ccccc1 ZINC000028087513 561899376 /nfs/dbraw/zinc/89/93/76/561899376.db2.gz DEYCSKYGIZUCML-DPUYGMHWSA-N 0 1 628.683 -2.493 1 0 KAAFMN C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)OCc1ccccc1 ZINC000028090019 561899852 /nfs/dbraw/zinc/89/98/52/561899852.db2.gz ZCANUWINICBQAQ-MQGJPIDWSA-N 0 1 584.630 -2.242 1 0 KAAFMN 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)NCc1ccccn1 ZINC000028090982 561899974 /nfs/dbraw/zinc/89/99/74/561899974.db2.gz YEEWSWUKRIFKMW-UVCZDWALSA-N 0 1 626.715 -2.249 1 0 KAAFMN 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)NCc1ccccc1 ZINC000028090988 561899925 /nfs/dbraw/zinc/89/99/25/561899925.db2.gz AGYACKHGRRTDEN-VNJQJXRGSA-N 0 1 625.727 -1.644 1 0 KAAFMN COC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(C)C ZINC000028092911 561900258 /nfs/dbraw/zinc/90/02/58/561900258.db2.gz CDDFNQMSWDREAO-OBUPLIBYSA-N 0 1 550.613 -2.788 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028094491 561900505 /nfs/dbraw/zinc/90/05/05/561900505.db2.gz BFGGUSIFWZNZMT-YUKXHEHUSA-N 0 1 626.711 -1.217 1 0 KAAFMN 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(N)=O ZINC000028096280 561900992 /nfs/dbraw/zinc/90/09/92/561900992.db2.gz FVCXTUMVIPCYCG-QCGYCXEESA-N 0 1 535.602 -3.476 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028096334 561900986 /nfs/dbraw/zinc/90/09/86/561900986.db2.gz CYSZMXRQFVOVLF-INJNYQFJSA-N 0 1 727.816 -2.352 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028096535 561900910 /nfs/dbraw/zinc/90/09/10/561900910.db2.gz BFGGUSIFWZNZMT-BIMSFFEPSA-N 0 1 626.711 -1.217 1 0 KAAFMN CSCC[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)OCc1ccccc1 ZINC000028099965 561901338 /nfs/dbraw/zinc/90/13/38/561901338.db2.gz ZYPVHKGQFOETFL-WIGBTLJFSA-N 0 1 658.778 -1.120 1 0 KAAFMN CCCCOC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(C)C ZINC000028100333 561901527 /nfs/dbraw/zinc/90/15/27/561901527.db2.gz AOIRCIFSJRZTFK-ZXDAYAIVSA-N 0 1 592.694 -1.618 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028101955 561901672 /nfs/dbraw/zinc/90/16/72/561901672.db2.gz BFGGUSIFWZNZMT-WGXVLTEUSA-N 0 1 626.711 -1.217 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028105070 561902193 /nfs/dbraw/zinc/90/21/93/561902193.db2.gz QSMRBRKDBWTCHA-WIGBTLJFSA-N 0 1 599.685 -1.101 1 0 KAAFMN 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)OCc1ccccc1 ZINC000028110517 561903056 /nfs/dbraw/zinc/90/30/56/561903056.db2.gz BFGGUSIFWZNZMT-SSTROIORSA-N 0 1 626.711 -1.217 1 0 KAAFMN Cn1cncc1C[C@H](N)C(=O)N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC000028524208 561930691 /nfs/dbraw/zinc/93/06/91/561930691.db2.gz WKQRLJGRLFCLNV-XSLAGTTESA-N 0 1 513.559 -2.266 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000028655678 561946677 /nfs/dbraw/zinc/94/66/77/561946677.db2.gz DUXBUKLAJRZHJQ-VJANTYMQSA-N 0 1 554.693 -1.169 1 0 KAAFMN COC(=O)/C=C/C(=O)NC[C@@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000028764418 561959121 /nfs/dbraw/zinc/95/91/21/561959121.db2.gz AZEJPWORFJMBDZ-CJTSVXRTSA-N 0 1 545.571 -3.188 1 0 KAAFMN COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000028764419 561959130 /nfs/dbraw/zinc/95/91/30/561959130.db2.gz AZEJPWORFJMBDZ-LBIOOTAKSA-N 0 1 545.571 -3.188 1 0 KAAFMN COC(=O)/C=C/C(=O)NC[C@@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-] ZINC000028765466 561959506 /nfs/dbraw/zinc/95/95/06/561959506.db2.gz SKMXDMJFGLMXFK-CJTSVXRTSA-N 0 1 545.571 -3.188 1 0 KAAFMN COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-] ZINC000028765468 561959576 /nfs/dbraw/zinc/95/95/76/561959576.db2.gz SKMXDMJFGLMXFK-LBIOOTAKSA-N 0 1 545.571 -3.188 1 0 KAAFMN 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]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028768690 561960420 /nfs/dbraw/zinc/96/04/20/561960420.db2.gz VDWWLJRQDNTHJB-MXAMYCJDSA-N 0 1 675.700 -4.699 1 0 in-vitro KAAFMN NC(=O)[C@H]1O[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCC(=O)N2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028825510 561970819 /nfs/dbraw/zinc/97/08/19/561970819.db2.gz MRRQNAPDEGSTKX-PGYUAJGOSA-N 0 1 537.530 -4.884 1 0 KAAFMN NC(=O)[C@H]1O[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCC(=O)N2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000028825511 561970908 /nfs/dbraw/zinc/97/09/08/561970908.db2.gz MRRQNAPDEGSTKX-VFBHAXDLSA-N 0 1 537.530 -4.884 1 0 KAAFMN NC(=O)[C@H](Cc1ccccc1)N1CCNC(=O)CCN[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC1=O ZINC000028862963 561971968 /nfs/dbraw/zinc/97/19/68/561971968.db2.gz BVUJMINMQKBSIS-ZEQRLZLVSA-N 0 1 636.710 -2.903 1 0 KAAFMN C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NCCC(=O)NCCN([C@@H](Cc2ccccc2)C(N)=O)C(=O)CNC(=O)CNC(=O)CNC1=O ZINC000028863020 561972124 /nfs/dbraw/zinc/97/21/24/561972124.db2.gz IQJDHWMIWQDFED-TUSQITKMSA-N 0 1 650.737 -2.514 1 0 KAAFMN C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NCCC(=O)NCCN([C@@H](Cc2ccccc2)C(N)=O)C(=O)CNC(=O)CNC1=O ZINC000028863021 561972086 /nfs/dbraw/zinc/97/20/86/561972086.db2.gz ZOTAYMIEWXSZNI-JPMIEVGJSA-N 0 1 664.764 -2.126 1 0 KAAFMN C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NCCC(=O)NCCN([C@@H](Cc2ccccc2)C(N)=O)C(=O)CNC1=O ZINC000028863032 561972061 /nfs/dbraw/zinc/97/20/61/561972061.db2.gz RMZDGJIJNVEICU-SAHMVTQPSA-N 0 1 678.791 -1.737 1 0 KAAFMN C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NCCC(=O)NCCN([C@@H](Cc2ccccc2)C(N)=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O ZINC000028863037 561972111 /nfs/dbraw/zinc/97/21/11/561972111.db2.gz PQPSEMWNMBJLKW-YPZLOKHQSA-N 0 1 692.818 -1.349 1 0 KAAFMN CN1CC(=O)NCC(=O)NCC(=O)NCC(=O)N([C@@H](Cc2ccccc2)C(N)=O)CCNC(=O)CCN[C@@H](Cc2ccccc2)C1=O ZINC000028863044 561972117 /nfs/dbraw/zinc/97/21/17/561972117.db2.gz USGBBZDCZREXOJ-DQEYMECFSA-N 0 1 650.737 -2.561 1 0 KAAFMN CN1CC(=O)NCC(=O)NCC(=O)N([C@@H](Cc2ccccc2)C(N)=O)CCNC(=O)CCN[C@@H](Cc2ccccc2)C(=O)N(C)CC1=O ZINC000028863051 561972093 /nfs/dbraw/zinc/97/20/93/561972093.db2.gz WMWLTEZGRIRKNS-UIOOFZCWSA-N 0 1 664.764 -2.218 1 0 KAAFMN CN1CC(=O)N(C)CC(=O)N([C@@H](Cc2ccccc2)C(N)=O)CCNC(=O)CCN[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N(C)CC1=O ZINC000028863059 561972144 /nfs/dbraw/zinc/97/21/44/561972144.db2.gz LBXJAAVDRRBXBR-NSOVKSMOSA-N 0 1 692.818 -1.534 1 0 KAAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(N)=O ZINC000028893238 561978530 /nfs/dbraw/zinc/97/85/30/561978530.db2.gz WVSXHGGHIPRNNC-FKBYEOEOSA-N 0 1 599.714 -1.662 1 0 in-vivo KAAFMN Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@@H](O)CC[C@@H]1C(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])CSC2 ZINC000029320876 562013100 /nfs/dbraw/zinc/01/31/00/562013100.db2.gz ZBOGRTMXZUURLO-GLOHFEPGSA-N 0 1 640.668 -2.355 1 0 KAAFMN Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CC[C@@H]1C(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])CSC2 ZINC000029320885 562013070 /nfs/dbraw/zinc/01/30/70/562013070.db2.gz ZBOGRTMXZUURLO-ULNSJJMASA-N 0 1 640.668 -2.355 1 0 KAAFMN C[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1cc(N)nc([C@@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396822 562018736 /nfs/dbraw/zinc/01/87/36/562018736.db2.gz DWBCJNOVGHHBAQ-OHBODLIOSA-N 0 1 519.523 -3.969 1 0 KAAFMN C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(N)nc([C@@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396825 562018704 /nfs/dbraw/zinc/01/87/04/562018704.db2.gz DWBCJNOVGHHBAQ-IXLVHKGHSA-N 0 1 519.523 -3.969 1 0 KAAFMN C[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1cc(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396828 562018761 /nfs/dbraw/zinc/01/87/61/562018761.db2.gz DWBCJNOVGHHBAQ-PDEGPIFNSA-N 0 1 519.523 -3.969 1 0 KAAFMN C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)n1)C(=O)[O-] ZINC000029396831 562018831 /nfs/dbraw/zinc/01/88/31/562018831.db2.gz DWBCJNOVGHHBAQ-VGDYDELISA-N 0 1 519.523 -3.969 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@H](C)C(=O)[O-] ZINC000029466104 562024422 /nfs/dbraw/zinc/02/44/22/562024422.db2.gz QTLUBFOJUWRLJZ-QHHVJCQQSA-N 0 1 564.644 -1.988 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562024724 /nfs/dbraw/zinc/02/47/24/562024724.db2.gz FXXVHTJXIJHJNZ-DIEZWCIUSA-N 0 1 676.776 -2.906 1 0 KAAFMN COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](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 ZINC000029468531 562025058 /nfs/dbraw/zinc/02/50/58/562025058.db2.gz UCDZIDGCTSCJGC-JYMVAVOGSA-N 0 1 664.801 -1.361 1 0 KAAFMN COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](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 ZINC000029469371 562025199 /nfs/dbraw/zinc/02/51/99/562025199.db2.gz UCDZIDGCTSCJGC-NEQFSTLYSA-N 0 1 664.801 -1.361 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562025353 /nfs/dbraw/zinc/02/53/53/562025353.db2.gz DLURFZOOMACLBT-MNVZNREXSA-N 0 1 719.801 -4.050 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562025283 /nfs/dbraw/zinc/02/52/83/562025283.db2.gz PURRMXYPQRIZKW-ODLIUFHBSA-N 0 1 690.803 -2.660 1 0 KAAFMN COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C ZINC000029469948 562025340 /nfs/dbraw/zinc/02/53/40/562025340.db2.gz XALHJBHEPWBLHM-DSZQHYJTSA-N 0 1 666.773 -2.046 1 0 KAAFMN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(N)=O)NC1=O ZINC000029470976 562025560 /nfs/dbraw/zinc/02/55/60/562025560.db2.gz PVPOXCUXLFLZRX-VJANTYMQSA-N 0 1 504.588 -1.452 1 0 KAAFMN 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)CC(C)C)C(=O)N[C@H](C)C(N)=O ZINC000029471687 562025689 /nfs/dbraw/zinc/02/56/89/562025689.db2.gz JSICPWBHSIWSFO-NJVFYAERSA-N 0 1 647.778 -1.384 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 ZINC000029472175 562025623 /nfs/dbraw/zinc/02/56/23/562025623.db2.gz UVIRZTGCRKJBQP-AXXBIXESSA-N 0 1 724.820 -1.943 1 0 KAAFMN CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C(C)(C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C)C(N)=O ZINC000029472438 562025783 /nfs/dbraw/zinc/02/57/83/562025783.db2.gz GRCALQNFMHIUCZ-IKKXRCJFSA-N 0 1 718.857 -1.879 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 ZINC000029473669 562026078 /nfs/dbraw/zinc/02/60/78/562026078.db2.gz UVIRZTGCRKJBQP-NGFMZXAOSA-N 0 1 724.820 -1.943 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 ZINC000029473784 562026085 /nfs/dbraw/zinc/02/60/85/562026085.db2.gz XCAWBIUNEPUWMR-CNMUXDRCSA-N 0 1 648.722 -3.684 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1cnc[nH]1)C(=O)N[C@H](C)C(N)=O ZINC000029473802 562026037 /nfs/dbraw/zinc/02/60/37/562026037.db2.gz DRBANBLHQVVAFT-YNKVZBMKSA-N 0 1 548.645 -1.525 1 0 KAAFMN 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(C)=O)C(C)C)C(=O)N[C@H](C)C(N)=O ZINC000029474688 562026204 /nfs/dbraw/zinc/02/62/04/562026204.db2.gz WNYJDCFTKYZIGA-AWYJHJMQSA-N 0 1 704.830 -2.270 1 0 KAAFMN COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](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 ZINC000029475002 562026323 /nfs/dbraw/zinc/02/63/23/562026323.db2.gz TUIZVTJDRXUKLY-MWLOVLLCSA-N 0 1 650.774 -1.752 1 0 KAAFMN C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(N)=O ZINC000029479374 562026861 /nfs/dbraw/zinc/02/68/61/562026861.db2.gz GLSZXCZRQDLGHQ-LLPLAXKASA-N 0 1 526.594 -2.133 1 0 KAAFMN NC(=O)[C@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000036216392 562051462 /nfs/dbraw/zinc/05/14/62/562051462.db2.gz UYBFKIDGDVZVFM-HOJIFOFPSA-N 0 1 550.616 -1.089 1 0 in-vivo KAAFMN NC(=O)[C@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000036216394 562051437 /nfs/dbraw/zinc/05/14/37/562051437.db2.gz UYBFKIDGDVZVFM-KLGXLVMCSA-N 0 1 550.616 -1.089 1 0 KAAFMN NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000036216401 562051451 /nfs/dbraw/zinc/05/14/51/562051451.db2.gz UYBFKIDGDVZVFM-WIPQRNIKSA-N 0 1 550.616 -1.089 1 0 in-vivo KAAFMN CC(C)C[C@H](N)C(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000038167555 562070428 /nfs/dbraw/zinc/07/04/28/562070428.db2.gz CUYFBNVNYULSJX-ZWKOTPCHSA-N 0 1 501.606 -1.517 1 0 KAAFMN CC(C)C[C@@H](N)C(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000038167556 562070455 /nfs/dbraw/zinc/07/04/55/562070455.db2.gz CUYFBNVNYULSJX-QZTJIDSGSA-N 0 1 501.606 -1.517 1 0 KAAFMN CCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000040918293 562084209 /nfs/dbraw/zinc/08/42/09/562084209.db2.gz LTMUFPMBWIAXDF-FHWLQOOXSA-N 0 1 507.588 -1.367 1 0 KAAFMN CC(=O)N[C@@H](CO)C(=O)N(C)[C@H](CN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)CC(C)C ZINC000043322810 562647734 /nfs/dbraw/zinc/64/77/34/562647734.db2.gz ZPFMCGQTAZLZIM-QESAQDPVSA-N 0 1 550.657 -1.501 1 0 KAAFMN 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@@H+](C)C2)[C@@H]1C ZINC000043552818 562649672 /nfs/dbraw/zinc/64/96/72/562649672.db2.gz GOTMHICAORNMJP-IYPMDIQZSA-N 0 1 555.658 -2.013 1 0 KAAFMN N[C@H](C(=O)N[C@@H](CO)C(=O)[O-])[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000044146084 562652446 /nfs/dbraw/zinc/65/24/46/562652446.db2.gz IROGPSFWRRSJEU-XCWYPKDZSA-N 0 1 535.463 -7.165 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CNC(=O)CCCCCF)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O ZINC000044306286 562653721 /nfs/dbraw/zinc/65/37/21/562653721.db2.gz PDVPKFWYKOWYHY-MLCQCVOFSA-N 0 1 623.727 -1.703 1 0 KAAFMN CSC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000044387554 562656142 /nfs/dbraw/zinc/65/61/42/562656142.db2.gz HMRHGDKXFLRDDY-QZHFEQFPSA-N 0 1 554.670 -1.571 1 0 KAAFMN Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@H]1[C@H](C(=O)[C@@H]([NH3+])CO)CC[C@@H]1O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])CSC2 ZINC000049616025 562666741 /nfs/dbraw/zinc/66/67/41/562666741.db2.gz ZBOGRTMXZUURLO-AIRGECOQSA-N 0 1 640.668 -2.355 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CCSC)C(=O)[O-] ZINC000049678568 562668572 /nfs/dbraw/zinc/66/85/72/562668572.db2.gz UFENKRZKXLOBPQ-LNZVJWDNSA-N 0 1 610.738 -1.516 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)[O-] ZINC000049694571 562669487 /nfs/dbraw/zinc/66/94/87/562669487.db2.gz JJYPOYSFYQOXKZ-UNVVSWHNSA-N 0 1 723.833 -3.057 1 0 KAAFMN CC(C)[C@@H](C(=O)N(C)CC(=O)N(C)[C@@H](CO)C(N)=O)N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@@H](N)CO ZINC000049756099 562674803 /nfs/dbraw/zinc/67/48/03/562674803.db2.gz UDJQMTSKJMFQLC-JBQOJDCNSA-N 0 1 632.716 -5.538 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(N)=O ZINC000049766450 562677025 /nfs/dbraw/zinc/67/70/25/562677025.db2.gz NYWUVQAKHSHZRE-QUXDQXNHSA-N 0 1 562.581 -7.249 1 0 KAAFMN CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C ZINC000049777277 562679849 /nfs/dbraw/zinc/67/98/49/562679849.db2.gz AFTMQAFHRKDEPI-CMQAMBHRSA-N 0 1 722.805 -3.810 1 0 KAAFMN C[C@@]1(C(=O)NCC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N[C@H]([C@H](O)CO)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000049777528 562680185 /nfs/dbraw/zinc/68/01/85/562680185.db2.gz SDMJTBZNQHIPMU-VHYOZOJRSA-N 0 1 616.584 -4.722 1 0 KAAFMN C[C@@]1(C(=O)NCC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N[C@H]([C@@H](O)CO)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000049777530 562680156 /nfs/dbraw/zinc/68/01/56/562680156.db2.gz SDMJTBZNQHIPMU-LMIMWEROSA-N 0 1 616.584 -4.722 1 0 KAAFMN C[C@@]1(C(=O)NCC(=O)NC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000049793893 562685308 /nfs/dbraw/zinc/68/53/08/562685308.db2.gz ROVFKUGIVVFVJG-ZDPWTUIBSA-N 0 1 632.630 -1.703 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000049813744 562686777 /nfs/dbraw/zinc/68/67/77/562686777.db2.gz OQVDDRGUJCBFSB-JFNPAXLGSA-N 0 1 743.859 -1.829 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=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-] ZINC000049833160 562687541 /nfs/dbraw/zinc/68/75/41/562687541.db2.gz VHYMJTLPXGKSIQ-AODONRGHSA-N 0 1 718.857 -2.073 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=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-] ZINC000049841578 562688545 /nfs/dbraw/zinc/68/85/45/562688545.db2.gz XKMDAIRWSKQHHH-YWSWAUPDSA-N 0 1 732.884 -1.683 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049881874 562691236 /nfs/dbraw/zinc/69/12/36/562691236.db2.gz ZVOKCHQQBZXKEQ-YEQWCOQJSA-N 0 1 705.858 -1.567 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H](CO)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-] ZINC000049898202 562692291 /nfs/dbraw/zinc/69/22/91/562692291.db2.gz VSRMFCRWQKKFQJ-PSEZLDIXSA-N 0 1 691.831 -1.956 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(=O)[O-] ZINC000049899513 562693170 /nfs/dbraw/zinc/69/31/70/562693170.db2.gz LQVHPBFFRXYCPR-UPUZMWPMSA-N 0 1 683.877 -1.034 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)[O-] ZINC000049938287 562695162 /nfs/dbraw/zinc/69/51/62/562695162.db2.gz GZCWUHWQDMPLIJ-YSRZENEASA-N 0 1 723.869 -1.637 1 0 KAAFMN NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[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 562695425 /nfs/dbraw/zinc/69/54/25/562695425.db2.gz NWHXIKYRZCXJTP-LSBAASHUSA-N 0 1 687.755 -2.195 1 0 KAAFMN Cn1cncc1C[C@H](N)C(=O)N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC000052981327 562696054 /nfs/dbraw/zinc/69/60/54/562696054.db2.gz BLZYVFWTYKBEOQ-XSLAGTTESA-O 0 1 514.567 -2.847 1 0 KAAFMN C[S@@](=O)CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000053275911 562696999 /nfs/dbraw/zinc/69/69/99/562696999.db2.gz FMRTYTBONSAXIF-WUVIGIIBSA-N 0 1 531.635 -1.156 1 0 KAAFMN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CSC[NH2+]1)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000058549885 562699149 /nfs/dbraw/zinc/69/91/49/562699149.db2.gz KGINJWHPRCCSEK-YFNVTMOMSA-N 0 1 734.793 -3.757 1 0 KAAFMN CC(C)[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000058589902 562700247 /nfs/dbraw/zinc/70/02/47/562700247.db2.gz LWTXVJHXSGIULT-OSFFKXSWSA-N 0 1 678.788 -1.310 1 0 KAAFMN C[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000058589959 562700264 /nfs/dbraw/zinc/70/02/64/562700264.db2.gz BBMONCZZNNQBMN-KMKNWIINSA-N 0 1 634.735 -1.652 1 0 KAAFMN O=C(C[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000066251859 562714585 /nfs/dbraw/zinc/71/45/85/562714585.db2.gz NJVQDIIMSWPQTR-JAPRCMHLSA-N 0 1 556.529 -5.187 1 0 KAAFMN O=C(C[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@H]1O[C@@H](N2CCC(=O)NC2=O)[C@H](O)[C@@H]1O ZINC000066252531 562714792 /nfs/dbraw/zinc/71/47/92/562714792.db2.gz NJVQDIIMSWPQTR-GMZBSOFCSA-N 0 1 556.529 -5.187 1 0 KAAFMN O=C(C[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000066258444 562714924 /nfs/dbraw/zinc/71/49/24/562714924.db2.gz GVDNKBBSSVTAKR-JAPRCMHLSA-N 0 1 554.513 -5.406 1 0 KAAFMN O=C(C[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O)N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000066258445 562714930 /nfs/dbraw/zinc/71/49/30/562714930.db2.gz GVDNKBBSSVTAKR-GMZBSOFCSA-N 0 1 554.513 -5.406 1 0 KAAFMN C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000072107751 562721338 /nfs/dbraw/zinc/72/13/38/562721338.db2.gz VMMMDIHSXVUJCE-LTUSVDMXSA-N 0 1 730.823 -2.289 1 0 KAAFMN CC(=O)OC[C@H]1O[C@@H](NC(=O)CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000072112922 562722219 /nfs/dbraw/zinc/72/22/19/562722219.db2.gz HSOBSTWUQZRBIB-OAIGWWADSA-N 0 1 548.452 -1.381 1 0 KAAFMN CC(=O)OC[C@H]1O[C@@H](NC(=O)CCCN(C)C(=O)n2cc(F)c(=O)[nH]c2=O)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000072113678 562722480 /nfs/dbraw/zinc/72/24/80/562722480.db2.gz UEXOWSPWYCPJIZ-JQLJIJSLSA-N 0 1 562.479 -1.039 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072124292 562725019 /nfs/dbraw/zinc/72/50/19/562725019.db2.gz PYIDEVILQSTEEX-YNAZAZDCSA-N 0 1 705.858 -1.567 1 0 KAAFMN CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072124939 562725147 /nfs/dbraw/zinc/72/51/47/562725147.db2.gz RDXZVPVNAZQYGP-ZONLJJFTSA-N 0 1 665.797 -2.205 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072125124 562725193 /nfs/dbraw/zinc/72/51/93/562725193.db2.gz QHALPINEXOMWBI-PPSMKJHDSA-N 0 1 679.824 -1.817 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000072126245 562725288 /nfs/dbraw/zinc/72/52/88/562725288.db2.gz JJZBPNOCGWGMOK-YNAZAZDCSA-N 0 1 730.868 -1.834 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562727456 /nfs/dbraw/zinc/72/74/56/562727456.db2.gz YHDALKZPBBZCRM-DYJOPPPLSA-N 0 1 702.814 -2.371 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000072170686 562730375 /nfs/dbraw/zinc/73/03/75/562730375.db2.gz UAPDYJVSMFVOPB-RSYUGDCRSA-N 0 1 680.783 -1.917 1 0 KAAFMN CC1(C)Nc2nc(N)[n-]c(=O)c2N=C1C(=O)NCC[NH+]1CCC(SC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)CC1 ZINC000073198734 562735820 /nfs/dbraw/zinc/73/58/20/562735820.db2.gz LXHMIPYFQUZUMS-FUKGTJLDSA-N 0 1 628.720 -1.016 1 0 in-vitro KAAFMN 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)N1CCCC1 ZINC000082158007 562741064 /nfs/dbraw/zinc/74/10/64/562741064.db2.gz CCUWUIURHVXTBE-DZKIICNBSA-N 0 1 525.582 -1.034 1 0 KAAFMN O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO ZINC000082186698 562742431 /nfs/dbraw/zinc/74/24/31/562742431.db2.gz OQWLQKUFWVLBAZ-XRXFAXGQSA-N 0 1 652.674 -3.129 1 0 KAAFMN C[S@@](=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000084462208 562743118 /nfs/dbraw/zinc/74/31/18/562743118.db2.gz FMRTYTBONSAXIF-MFUAMMFBSA-N 0 1 531.635 -1.156 1 0 KAAFMN C[S@](=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000084462209 562743124 /nfs/dbraw/zinc/74/31/24/562743124.db2.gz FMRTYTBONSAXIF-ZHXYOMABSA-N 0 1 531.635 -1.156 1 0 KAAFMN C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000084556475 562743343 /nfs/dbraw/zinc/74/33/43/562743343.db2.gz LMLDWDZBISSEMI-IVYXGSQZSA-N 0 1 542.593 -2.427 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000084566603 562743349 /nfs/dbraw/zinc/74/33/49/562743349.db2.gz OBDAANRZAJHREA-XCPBJYSRSA-N 0 1 719.885 -1.179 1 0 KAAFMN C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000084614754 562744386 /nfs/dbraw/zinc/74/43/86/562744386.db2.gz WRJPJJGKOYDBPN-GBBGEASQSA-N 0 1 607.669 -3.879 1 0 KAAFMN C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000084615208 562744435 /nfs/dbraw/zinc/74/44/35/562744435.db2.gz HWWYNFRGRWVCLR-GBBGEASQSA-N 0 1 607.669 -3.879 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O ZINC000084738951 562751927 /nfs/dbraw/zinc/75/19/27/562751927.db2.gz KWJXHOUYNVNALU-XSLAGTTESA-N 0 1 508.576 -3.357 1 0 KAAFMN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000084758259 562752557 /nfs/dbraw/zinc/75/25/57/562752557.db2.gz JCVYYPLAYRNIPJ-QAETUUGQSA-N 0 1 536.590 -3.384 1 0 KAAFMN COc1ccc2c(c1OCCO)O[C@H]1c3ccc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)[NH3+])[C@@H](O)[C@H](O)[C@H]4O)cc3OC[C@@H]21 ZINC000085509233 565133413 /nfs/dbraw/zinc/13/34/13/565133413.db2.gz COJAOYCQKRSCFJ-RFMNVASOSA-N 0 1 622.580 -1.508 1 0 biogenic,in-vitro KAAFMN COc1c2c(ccc1OCO)[C@@H]1COc3cc(O[C@@H]4O[C@H]([C@H](OC(=O)CC(=O)[O-])C(N)[NH3+])[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]1O2 ZINC000085509250 291612951 /nfs/dbraw/zinc/61/29/51/291612951.db2.gz IWHHJBUNFTXKAZ-BKHGGJOZSA-N 0 1 608.553 -1.550 1 0 biogenic,in-vitro KAAFMN CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[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 562753785 /nfs/dbraw/zinc/75/37/85/562753785.db2.gz HNOBODBWECUFFJ-NICUNNCGSA-N 0 1 804.951 -2.037 1 0 KAAFMN CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[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 562753792 /nfs/dbraw/zinc/75/37/92/562753792.db2.gz NQOZTPHGDZQGJU-MTSFBONFSA-N 0 1 808.939 -3.162 1 0 KAAFMN CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[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 562753800 /nfs/dbraw/zinc/75/38/00/562753800.db2.gz CGWCQBMZDDPOBW-KTHKBMNISA-N 0 1 794.912 -3.551 1 0 KAAFMN CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[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 562754742 /nfs/dbraw/zinc/75/47/42/562754742.db2.gz FVHYBHYYQPXNBK-CGZLHFDMSA-N 0 1 778.913 -2.523 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562754816 /nfs/dbraw/zinc/75/48/16/562754816.db2.gz QXIXYOFXQIPJNH-KBOPZBDESA-N 0 1 808.939 -3.162 1 0 KAAFMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O ZINC000095539446 562755054 /nfs/dbraw/zinc/75/50/54/562755054.db2.gz HUVJHCQIPGJLPU-SVMXSUPRSA-N 0 1 814.897 -1.777 1 0 KAAFMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O ZINC000095539447 562755062 /nfs/dbraw/zinc/75/50/62/562755062.db2.gz HUVJHCQIPGJLPU-RILLOWKESA-N 0 1 814.897 -1.777 1 0 KAAFMN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H](N)CO)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000095540443 562755743 /nfs/dbraw/zinc/75/57/43/562755743.db2.gz SNQZWCBHSOLIMF-IFZIZQFBSA-N 0 1 750.898 -1.173 1 0 KAAFMN C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(N)=O ZINC000095540557 562755802 /nfs/dbraw/zinc/75/58/02/562755802.db2.gz QJJXDGOIDUFTJH-UZBJCSTBSA-N 0 1 791.868 -5.984 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095540771 562755973 /nfs/dbraw/zinc/75/59/73/562755973.db2.gz KPKLKHNZIHLGRE-YNTMFAKQSA-N 0 1 758.834 -2.940 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095540781 562755997 /nfs/dbraw/zinc/75/59/97/562755997.db2.gz HNQRVDUHKUYQHY-DQGGMIFGSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095541376 562756031 /nfs/dbraw/zinc/75/60/31/562756031.db2.gz HNQRVDUHKUYQHY-AZCRNNOYSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095541585 562756187 /nfs/dbraw/zinc/75/61/87/562756187.db2.gz HNQRVDUHKUYQHY-OXZBAMKGSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H](CC[S@](C)=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-] ZINC000095541713 562756317 /nfs/dbraw/zinc/75/63/17/562756317.db2.gz SUGMUOIMFXCGHF-VJUULMOLSA-N 0 1 751.952 -1.180 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H](CC[S@@](C)=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-] ZINC000095541714 562756297 /nfs/dbraw/zinc/75/62/97/562756297.db2.gz SUGMUOIMFXCGHF-AXWCDHIOSA-N 0 1 751.952 -1.180 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095542035 562756492 /nfs/dbraw/zinc/75/64/92/562756492.db2.gz HNQRVDUHKUYQHY-JHKALWOVSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H]1CCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095542283 562756593 /nfs/dbraw/zinc/75/65/93/562756593.db2.gz YXBSNDKDSFZOQS-BCHBEZJBSA-N 0 1 805.931 -2.867 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095542376 562756701 /nfs/dbraw/zinc/75/67/01/562756701.db2.gz UUTRNMQSCGHZFU-BCHBEZJBSA-N 0 1 805.931 -2.867 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095542404 562756717 /nfs/dbraw/zinc/75/67/17/562756717.db2.gz HNQRVDUHKUYQHY-OYHORMKUSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095542522 562756785 /nfs/dbraw/zinc/75/67/85/562756785.db2.gz HNQRVDUHKUYQHY-DLCDSXJVSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)O)C(=O)[O-] ZINC000095542921 562756950 /nfs/dbraw/zinc/75/69/50/562756950.db2.gz CIGLKNZAFUASRA-DNNFQJJYSA-N 0 1 809.919 -3.344 1 0 KAAFMN C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1)C(N)=O ZINC000095542973 562756966 /nfs/dbraw/zinc/75/69/66/562756966.db2.gz RNKPONATZXVEDI-UZBJCSTBSA-N 0 1 791.868 -5.984 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H]1CC(=O)NCC(=O)NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095542976 562757027 /nfs/dbraw/zinc/75/70/27/562757027.db2.gz QTQDNXVLTJEQPA-JEQRPEKRSA-N 0 1 777.877 -3.647 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095543019 562757009 /nfs/dbraw/zinc/75/70/09/562757009.db2.gz HNQRVDUHKUYQHY-HFBCXCLPSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095543044 562757052 /nfs/dbraw/zinc/75/70/52/562757052.db2.gz HNQRVDUHKUYQHY-HFDWIEFGSA-N 0 1 744.832 -2.846 1 0 KAAFMN C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(N)=O ZINC000095543065 562757033 /nfs/dbraw/zinc/75/70/33/562757033.db2.gz KLKRTXFJLHSXCU-FRXCCCCGSA-N 0 1 765.830 -6.470 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCC(=O)NCC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095543101 562757073 /nfs/dbraw/zinc/75/70/73/562757073.db2.gz NUQKWVUWXHFNQW-UHDLAVHSSA-N 0 1 763.850 -4.037 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095543111 562757075 /nfs/dbraw/zinc/75/70/75/562757075.db2.gz HNQRVDUHKUYQHY-PRDVQWLOSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCC(=O)NC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095543403 562757221 /nfs/dbraw/zinc/75/72/21/562757221.db2.gz QKDRUESPNMZEIM-RAMUIKFKSA-N 0 1 749.823 -4.428 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H]([C@H](C)O)C(=O)N1)C(=O)[O-] ZINC000095543417 562757226 /nfs/dbraw/zinc/75/72/26/562757226.db2.gz HSFAKECGWCKMMD-SSTUCVCSSA-N 0 1 791.904 -3.257 1 0 KAAFMN CC(C)[C@@H](CC(=O)N[C@@H]1CC[NH2+]C[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)[O-])CC(=O)[O-])Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1C[NH2+]CC[C@H]1N ZINC000095545398 562758044 /nfs/dbraw/zinc/75/80/44/562758044.db2.gz SQAVFPHJMKBQFQ-LZYLZTRDSA-N 0 1 788.944 -1.643 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)OC ZINC000095546519 562758518 /nfs/dbraw/zinc/75/85/18/562758518.db2.gz OZXURBBJHFLDSZ-XHBVJTSTSA-N 0 1 761.918 -1.369 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000095548045 553703572 /nfs/dbraw/zinc/70/35/72/553703572.db2.gz YFLNMDICXALSPE-AQRCPPRCSA-N 0 1 782.900 -2.515 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O ZINC000095548280 562759234 /nfs/dbraw/zinc/75/92/34/562759234.db2.gz KPKLKHNZIHLGRE-GIIACPISSA-N 0 1 758.834 -2.940 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548298 562759228 /nfs/dbraw/zinc/75/92/28/562759228.db2.gz HNQRVDUHKUYQHY-JQZXIOIQSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548299 562759220 /nfs/dbraw/zinc/75/92/20/562759220.db2.gz HNQRVDUHKUYQHY-JRBASJLZSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548302 562759274 /nfs/dbraw/zinc/75/92/74/562759274.db2.gz HNQRVDUHKUYQHY-NHYJECHLSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548314 562759258 /nfs/dbraw/zinc/75/92/58/562759258.db2.gz HNQRVDUHKUYQHY-YNTGQKLOSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095548315 562759250 /nfs/dbraw/zinc/75/92/50/562759250.db2.gz HNQRVDUHKUYQHY-JFOHGXHASA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095548318 562759268 /nfs/dbraw/zinc/75/92/68/562759268.db2.gz HNQRVDUHKUYQHY-XFASLETNSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1cnc[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 562759701 /nfs/dbraw/zinc/75/97/01/562759701.db2.gz OGJYSLUEJONRDB-BCAOEVRMSA-N 0 1 808.939 -3.161 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000095549050 562759723 /nfs/dbraw/zinc/75/97/23/562759723.db2.gz KEBKBSXKCATTFS-LJGAQLTASA-N 0 1 796.949 -3.039 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095549230 562759821 /nfs/dbraw/zinc/75/98/21/562759821.db2.gz HNQRVDUHKUYQHY-LSYLRQOFSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC(C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCC[C@H](C(N)=O)NC1=O ZINC000095549231 562759811 /nfs/dbraw/zinc/75/98/11/562759811.db2.gz CPCISRCHDNVGRE-SHHOUWCKSA-N 0 1 807.950 -1.469 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)NCC(N)=O ZINC000095549234 562759798 /nfs/dbraw/zinc/75/97/98/562759798.db2.gz ATPLUIZXQQGNRT-BLZAPJNSSA-N 0 1 821.977 -1.078 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095549243 562759836 /nfs/dbraw/zinc/75/98/36/562759836.db2.gz HNQRVDUHKUYQHY-PLFWLVBQSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095549244 562759854 /nfs/dbraw/zinc/75/98/54/562759854.db2.gz HNQRVDUHKUYQHY-NWYALFIFSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095549260 562759845 /nfs/dbraw/zinc/75/98/45/562759845.db2.gz HNQRVDUHKUYQHY-ULUWBBDRSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)[NH3+])C(=O)N[C@H]1CCCCNC1=O ZINC000095563659 562764015 /nfs/dbraw/zinc/76/40/15/562764015.db2.gz RSMGOSPWIVAHLY-WRWRJPAWSA-N 0 1 691.831 -1.020 1 0 KAAFMN C[C@@H](O)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)NCC(=O)[O-])[C@@H](C)O ZINC000095577528 562770958 /nfs/dbraw/zinc/77/09/58/562770958.db2.gz IZYBZDQAZKTYRQ-FRDNIWNGSA-N 0 1 519.556 -5.393 1 0 KAAFMN 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(N)=O ZINC000095586970 562774173 /nfs/dbraw/zinc/77/41/73/562774173.db2.gz YIGLLEPLNIPKAL-FEOMWGFWSA-N 0 1 808.855 -7.369 1 0 KAAFMN 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]1Cc2cc(O)ccc2C[NH2+]1)C(C)C)C(=O)NCC(N)=O ZINC000095606687 562782279 /nfs/dbraw/zinc/78/22/79/562782279.db2.gz UKBXMQZKTOZFBT-JMZWVCJUSA-N 0 1 780.880 -1.519 1 0 KAAFMN N[C@H](C(=O)N[C@H](COC(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-])[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000095607952 562783239 /nfs/dbraw/zinc/78/32/39/562783239.db2.gz MWRAGSMZZSVBLX-MXCCXLGKSA-N 0 1 715.669 -3.633 1 0 KAAFMN CCCNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000095608059 562783320 /nfs/dbraw/zinc/78/33/20/562783320.db2.gz PLDDTMMTTKLRFL-CZWBLZIVSA-N 0 1 786.847 -1.274 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)O ZINC000095608211 562783407 /nfs/dbraw/zinc/78/34/07/562783407.db2.gz OCUSUKPNXDAERP-NCQKMRCOSA-N 0 1 771.913 -1.050 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(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(N)=O ZINC000095608483 562783545 /nfs/dbraw/zinc/78/35/45/562783545.db2.gz UZDYVPXQTKXZGD-PKNMDTBHSA-N 0 1 767.885 -2.263 1 0 KAAFMN C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O ZINC000095608558 562783591 /nfs/dbraw/zinc/78/35/91/562783591.db2.gz HUVJHCQIPGJLPU-XJYHPMDOSA-N 0 1 814.897 -1.777 1 0 KAAFMN C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O ZINC000095608737 562783684 /nfs/dbraw/zinc/78/36/84/562783684.db2.gz FHZPGIUBXYVUOY-XDGMXVDYSA-N 0 1 802.886 -2.003 1 0 KAAFMN 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(N)=O ZINC000095609759 562783959 /nfs/dbraw/zinc/78/39/59/562783959.db2.gz AYTWCJSQTGWMEQ-LJXGPVSSSA-N 0 1 781.912 -1.872 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611150 562784848 /nfs/dbraw/zinc/78/48/48/562784848.db2.gz HNQRVDUHKUYQHY-KYHHALJESA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611243 562784909 /nfs/dbraw/zinc/78/49/09/562784909.db2.gz HNQRVDUHKUYQHY-KZQIJMTJSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611244 562784901 /nfs/dbraw/zinc/78/49/01/562784901.db2.gz HNQRVDUHKUYQHY-DDBGIMTGSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611248 562784938 /nfs/dbraw/zinc/78/49/38/562784938.db2.gz HNQRVDUHKUYQHY-MASZLTEFSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095611249 562784928 /nfs/dbraw/zinc/78/49/28/562784928.db2.gz HNQRVDUHKUYQHY-HSQNVRHTSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095611393 562784994 /nfs/dbraw/zinc/78/49/94/562784994.db2.gz HNQRVDUHKUYQHY-GWVYKECKSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC(C)[C@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C(C)C)NC1=O ZINC000095611420 562785035 /nfs/dbraw/zinc/78/50/35/562785035.db2.gz FYZAGLMEHOJAIB-AVLNBOPFSA-N 0 1 821.977 -1.078 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095612348 562785410 /nfs/dbraw/zinc/78/54/10/562785410.db2.gz SHCRYBLPDAUFOC-FPUNFRGESA-N 0 1 845.909 -7.223 1 0 KAAFMN 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]1Cc2ccc(O)cc2C[NH2+]1)C(C)C)C(=O)NCC(N)=O ZINC000095612623 562785708 /nfs/dbraw/zinc/78/57/08/562785708.db2.gz OJLMSRYGXWORSC-JMZWVCJUSA-N 0 1 780.880 -1.519 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)O ZINC000095612838 562785866 /nfs/dbraw/zinc/78/58/66/562785866.db2.gz AHFFEGSVCHVMHY-MXOFXBGTSA-N 0 1 741.887 -1.146 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])[C@@H](C)O ZINC000095612949 562785929 /nfs/dbraw/zinc/78/59/29/562785929.db2.gz GQKANUKACRILQW-GWRCZFMZSA-N 0 1 773.885 -1.735 1 0 KAAFMN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(N)=O ZINC000095613337 562786243 /nfs/dbraw/zinc/78/62/43/562786243.db2.gz SELPLRPWLUOVEP-IIZANFQQSA-N 0 1 797.980 -1.479 1 0 KAAFMN N[C@H](C(=O)N[C@@H](COC(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-])[C@H](O[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000095613513 562786341 /nfs/dbraw/zinc/78/63/41/562786341.db2.gz MWRAGSMZZSVBLX-LLRJWNHLSA-N 0 1 715.669 -3.633 1 0 KAAFMN COc1ccc(C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)cc1 ZINC000095613707 562786466 /nfs/dbraw/zinc/78/64/66/562786466.db2.gz QDLOOBMEIDJZBQ-CXEROONLSA-N 0 1 816.913 -1.700 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095613716 562786480 /nfs/dbraw/zinc/78/64/80/562786480.db2.gz HNQRVDUHKUYQHY-NPJMLQJUSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095613717 562786470 /nfs/dbraw/zinc/78/64/70/562786470.db2.gz HNQRVDUHKUYQHY-KUEHFBCJSA-N 0 1 744.832 -2.846 1 0 KAAFMN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@@H](N)CO)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000095613769 562786492 /nfs/dbraw/zinc/78/64/92/562786492.db2.gz LINIRLWCMKBSNZ-WPMUBMLPSA-N 0 1 754.861 -1.424 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000095614560 562786686 /nfs/dbraw/zinc/78/66/86/562786686.db2.gz HNQRVDUHKUYQHY-DYRSJPJJSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095614568 562786748 /nfs/dbraw/zinc/78/67/48/562786748.db2.gz HNQRVDUHKUYQHY-VCXBPWIGSA-N 0 1 744.832 -2.846 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000095614656 562786810 /nfs/dbraw/zinc/78/68/10/562786810.db2.gz HNQRVDUHKUYQHY-WRUQEBNYSA-N 0 1 744.832 -2.846 1 0 KAAFMN NC(=O)[C@H]1O[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000095614958 562786970 /nfs/dbraw/zinc/78/69/70/562786970.db2.gz DFDWKXIOPPPYQH-GSWTZQOUSA-N 0 1 785.855 -1.402 1 0 KAAFMN C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(N)=O ZINC000095615828 562787539 /nfs/dbraw/zinc/78/75/39/562787539.db2.gz ZOQJPLJNKXVTNG-BVNCSNDHSA-N 0 1 805.895 -5.595 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096171999 562791222 /nfs/dbraw/zinc/79/12/22/562791222.db2.gz WDLAGKCGOKBDNY-NTWMQFTKSA-N 0 1 735.884 -1.473 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096172001 562791226 /nfs/dbraw/zinc/79/12/26/562791226.db2.gz SYKRZHPHNAHRPY-CEQVWHQXSA-N 0 1 769.901 -1.277 1 0 KAAFMN CCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](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-])[C@@H](C)O ZINC000096172002 562791239 /nfs/dbraw/zinc/79/12/39/562791239.db2.gz QFDKYZMEACLXBP-XCPBJYSRSA-N 0 1 719.885 -1.035 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])[C@@H](C)O ZINC000096172005 562791241 /nfs/dbraw/zinc/79/12/41/562791241.db2.gz SIWPCMJEZHSCGF-GPWCJDNRSA-N 0 1 693.803 -3.233 1 0 KAAFMN CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096172006 562791253 /nfs/dbraw/zinc/79/12/53/562791253.db2.gz MKKGEZVOKSJLHB-XCPBJYSRSA-N 0 1 719.885 -1.035 1 0 KAAFMN COC(=O)C[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000096209945 562792757 /nfs/dbraw/zinc/79/27/57/562792757.db2.gz CMXFDERRQSFBJM-NMPFLFBESA-N 0 1 761.851 -1.016 1 0 KAAFMN CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[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 562794931 /nfs/dbraw/zinc/79/49/31/562794931.db2.gz ZEKXKFLIPJYMNJ-FCVRGQDJSA-N 0 1 782.897 -3.588 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000096283730 562794898 /nfs/dbraw/zinc/79/48/98/562794898.db2.gz ZMQRPGQNAONITB-GOMYCMKKSA-N 0 1 705.723 -7.509 1 0 KAAFMN CSCC[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[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 562794921 /nfs/dbraw/zinc/79/49/21/562794921.db2.gz HIFRLGDCEFMVFP-JRRSVIDUSA-N 0 1 847.993 -2.100 1 0 KAAFMN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000096283733 562794892 /nfs/dbraw/zinc/79/48/92/562794892.db2.gz IIMZQKSPPMGOEZ-FQJIPJFPSA-N 0 1 795.852 -5.179 1 0 KAAFMN C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000096283734 562794884 /nfs/dbraw/zinc/79/48/84/562794884.db2.gz CRKFSFKQDBLIBK-DYKIIFRCSA-N 0 1 657.726 -5.129 1 0 KAAFMN CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000096887221 562796623 /nfs/dbraw/zinc/79/66/23/562796623.db2.gz BFFMWZAVOFJKFZ-WDKSWFFASA-N 0 1 719.885 -1.179 1 0 KAAFMN NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1 ZINC000096900195 562796723 /nfs/dbraw/zinc/79/67/23/562796723.db2.gz HNDAPGXWFDLKOJ-LNRXMEIDSA-N 0 1 538.605 -1.256 1 0 KAAFMN NC(=O)[C@@H]1CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096900820 562796995 /nfs/dbraw/zinc/79/69/95/562796995.db2.gz NHXGXCXEEVOLKI-XSDIEEQYSA-N 0 1 556.645 -1.693 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562797564 /nfs/dbraw/zinc/79/75/64/562797564.db2.gz GIYBXWQJXMSYRJ-ZFSCCRLFSA-N 0 1 702.814 -2.516 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562797570 /nfs/dbraw/zinc/79/75/70/562797570.db2.gz GIYBXWQJXMSYRJ-JOGWRITNSA-N 0 1 702.814 -2.516 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562797587 /nfs/dbraw/zinc/79/75/87/562797587.db2.gz GIYBXWQJXMSYRJ-PFIGNPJRSA-N 0 1 702.814 -2.516 1 0 KAAFMN CC(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[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 562797580 /nfs/dbraw/zinc/79/75/80/562797580.db2.gz GIYBXWQJXMSYRJ-SVHBILBHSA-N 0 1 702.814 -2.516 1 0 KAAFMN 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)C(N)=O ZINC000096902720 562797653 /nfs/dbraw/zinc/79/76/53/562797653.db2.gz YEEUQIAMGMVNLZ-ABQRKTDGSA-N 0 1 643.767 -1.550 1 0 KAAFMN 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(N)=O)[C@H](C)O ZINC000096902814 562797672 /nfs/dbraw/zinc/79/76/72/562797672.db2.gz BTJWXMPVZSTTPA-XCQNKYIYSA-N 0 1 781.865 -6.036 1 0 KAAFMN COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-] ZINC000096904240 562798237 /nfs/dbraw/zinc/79/82/37/562798237.db2.gz VSUSASFWJXJECO-JJGGVMSSSA-N 0 1 676.771 -2.950 1 0 KAAFMN COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)[O-] ZINC000096904301 562798269 /nfs/dbraw/zinc/79/82/69/562798269.db2.gz BERRRBLIPLGRFT-VDYVSKAGSA-N 0 1 609.793 -1.043 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000096904700 562798427 /nfs/dbraw/zinc/79/84/27/562798427.db2.gz CRVZYCUCVUYALT-FKEBYFGASA-N 0 1 540.621 -1.024 1 0 KAAFMN NC(=O)[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096904715 562798449 /nfs/dbraw/zinc/79/84/49/562798449.db2.gz RAYNTFITBYGTEZ-CMOCDZPBSA-N 0 1 538.605 -1.256 1 0 KAAFMN NC(=O)[C@@H]1CNC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096909604 562799648 /nfs/dbraw/zinc/79/96/48/562799648.db2.gz KWQKZZQNCZXBOE-CMOCDZPBSA-N 0 1 553.620 -1.463 1 0 KAAFMN NC(=O)[C@H]1CNC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096909605 562799650 /nfs/dbraw/zinc/79/96/50/562799650.db2.gz KWQKZZQNCZXBOE-MYGLTJDJSA-N 0 1 553.620 -1.463 1 0 KAAFMN NC(=O)[C@@H]1CNC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096909606 562799662 /nfs/dbraw/zinc/79/96/62/562799662.db2.gz KWQKZZQNCZXBOE-LRSLUSHPSA-N 0 1 553.620 -1.463 1 0 KAAFMN NC(=O)[C@H]1CNC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096909607 562799656 /nfs/dbraw/zinc/79/96/56/562799656.db2.gz KWQKZZQNCZXBOE-LNRXMEIDSA-N 0 1 553.620 -1.463 1 0 KAAFMN NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096924175 562802272 /nfs/dbraw/zinc/80/22/72/562802272.db2.gz MNTOUKHSDQFMMF-XSDIEEQYSA-N 0 1 598.686 -2.962 1 0 KAAFMN NC(=O)NCCNC(=O)[C@@H]1CCNC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941647 562804997 /nfs/dbraw/zinc/80/49/97/562804997.db2.gz QLPFFBCSOFOHLH-QYOOZWMWSA-N 0 1 667.768 -1.383 1 0 KAAFMN NC(=O)NCCNC(=O)[C@@H]1CCCNC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941657 562805007 /nfs/dbraw/zinc/80/50/07/562805007.db2.gz AUAICFSAQWWUEK-SSUZURRFSA-N 0 1 667.768 -1.383 1 0 KAAFMN NC(=O)NCCNC(=O)[C@@H]1CCNC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941658 562805026 /nfs/dbraw/zinc/80/50/26/562805026.db2.gz CBBSUHVNMJSFPP-NDBXHCKUSA-N 0 1 653.741 -1.773 1 0 KAAFMN NC(=O)NCCNC(=O)[C@@H]1CNC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941659 562805037 /nfs/dbraw/zinc/80/50/37/562805037.db2.gz NWAYAPUYYDDGOF-KIHHCIJBSA-N 0 1 639.714 -2.163 1 0 KAAFMN NC(=O)[C@@H]1CCCCNC(=O)NC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941664 562805028 /nfs/dbraw/zinc/80/50/28/562805028.db2.gz QEGLSPJICZZYTD-MLCQCVOFSA-N 0 1 567.647 -1.073 1 0 KAAFMN NC(=O)[C@@H]1CNC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000096941665 562805032 /nfs/dbraw/zinc/80/50/32/562805032.db2.gz ZPXYOAPPYPRMPK-MLCQCVOFSA-N 0 1 567.647 -1.073 1 0 KAAFMN NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000101117188 562809322 /nfs/dbraw/zinc/80/93/22/562809322.db2.gz UYBFKIDGDVZVFM-ODCKOUNNSA-N 0 1 550.616 -1.089 1 0 in-vivo KAAFMN C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000103297873 562824634 /nfs/dbraw/zinc/82/46/34/562824634.db2.gz HMPLZMKZUKGVGS-KUVQTUHOSA-N 0 1 565.631 -1.524 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000135998127 562831110 /nfs/dbraw/zinc/83/11/10/562831110.db2.gz CEMUYUDGMVIIKG-VMXHOPILSA-N 0 1 526.635 -1.873 1 0 KAAFMN COc1ccc(CC[NH2+]C[C@H](O)Cn2c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nc(N)[n-]c(=O)c32)cc1OC ZINC000136806338 562831255 /nfs/dbraw/zinc/83/12/55/562831255.db2.gz OJLAIPVNDDXXDR-YPCYLROLSA-N 0 1 536.542 -2.710 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000139500297 562832546 /nfs/dbraw/zinc/83/25/46/562832546.db2.gz IVARWCKCCBGZOD-VWTBICAHSA-N 0 1 608.697 -1.541 1 0 KAAFMN C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000150522963 562843551 /nfs/dbraw/zinc/84/35/51/562843551.db2.gz MVAMIOUKFFPNMA-XZUCEPGBSA-N 0 1 797.867 -4.327 1 0 KAAFMN NC(=O)NCCNC(=O)[C@@H]1CNC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 ZINC000150575967 562845316 /nfs/dbraw/zinc/84/53/16/562845316.db2.gz KYIQQRNNYFVHGM-NDBXHCKUSA-N 0 1 653.741 -1.773 1 0 KAAFMN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000150595724 562846612 /nfs/dbraw/zinc/84/66/12/562846612.db2.gz QPFQQBYRNVGIAD-NBLQFAQPSA-N 0 1 749.818 -1.628 1 0 KAAFMN N=C1N[C@H](O)N([C@H]2C=C[C@H](NC(=O)[C@@H](N)CO)[C@H]([C@@](O)(C[C@@H](O)CNC(N)=[NH2+])C(=O)[O-])O2)C=C1CO ZINC000169303256 562853164 /nfs/dbraw/zinc/85/31/64/562853164.db2.gz AEVNGQKCBVULBP-JITRSOHWSA-N 0 1 516.512 -6.053 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-] ZINC000169327993 562858209 /nfs/dbraw/zinc/85/82/09/562858209.db2.gz CXPNTEIEOLYXEM-RSQVTMHCSA-N 0 1 706.795 -5.753 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-] ZINC000169327995 562858222 /nfs/dbraw/zinc/85/82/22/562858222.db2.gz BVBJPLSXVSGPNT-LJTGZOJZSA-N 0 1 605.690 -4.619 1 0 KAAFMN CC[C@H](C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N2C[C@@H](O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CC[C@@H](N3)C1=O)C2=O ZINC000169331306 562858927 /nfs/dbraw/zinc/85/89/27/562858927.db2.gz WXCUIQKGULFMAO-BZVZCJDISA-N 0 1 784.912 -2.724 1 0 KAAFMN CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N2C[C@@H](O)[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CC[C@@H](N3)C1=O)C2=O ZINC000169331309 562858939 /nfs/dbraw/zinc/85/89/39/562858939.db2.gz WXCUIQKGULFMAO-IMOJUUAMSA-N 0 1 784.912 -2.724 1 0 KAAFMN COC(=O)C[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000169336300 562859835 /nfs/dbraw/zinc/85/98/35/562859835.db2.gz CMXFDERRQSFBJM-BUNJBQRJSA-N 0 1 761.851 -1.016 1 0 KAAFMN Cc1cccc2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CC[C@@H]1C(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)[O-])CSC2 ZINC000169359956 562864095 /nfs/dbraw/zinc/86/40/95/562864095.db2.gz TVEYJDPKLMSJTD-CDNAOPGWSA-N 0 1 608.670 -1.767 1 0 KAAFMN COC(=O)C[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000195393345 562871723 /nfs/dbraw/zinc/87/17/23/562871723.db2.gz CMXFDERRQSFBJM-NLSUZSEFSA-N 0 1 761.851 -1.016 1 0 KAAFMN COc1nc2c(c(O)c(C)c(=O)n2O[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000195456412 562871947 /nfs/dbraw/zinc/87/19/47/562871947.db2.gz CKBVJADOZLQZSN-DVNRBFFJSA-N 0 1 511.440 -1.302 1 0 KAAFMN O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO ZINC000195516375 562872107 /nfs/dbraw/zinc/87/21/07/562872107.db2.gz OQWLQKUFWVLBAZ-DOIPELPJSA-N 0 1 652.674 -3.542 1 0 KAAFMN O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO ZINC000195516376 562872124 /nfs/dbraw/zinc/87/21/24/562872124.db2.gz OQWLQKUFWVLBAZ-PLACYPQZSA-N 0 1 652.674 -3.542 1 0 KAAFMN O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000195516378 562872134 /nfs/dbraw/zinc/87/21/34/562872134.db2.gz OQWLQKUFWVLBAZ-UWHLTILDSA-N 0 1 652.674 -3.542 1 0 KAAFMN COc1nc2c(c(O)c(C)c(=O)n2O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C ZINC000199905447 562873190 /nfs/dbraw/zinc/87/31/90/562873190.db2.gz CKBVJADOZLQZSN-NZNSQFJMSA-N 0 1 511.440 -1.302 1 0 KAAFMN COc1nc2c(c(O)c(C)c(=O)n2O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1C ZINC000199905477 562873175 /nfs/dbraw/zinc/87/31/75/562873175.db2.gz CKBVJADOZLQZSN-NADSTKFWSA-N 0 1 511.440 -1.302 1 0 KAAFMN COc1nc2c(c(O)c(C)c(=O)n2O[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C ZINC000200119264 562873309 /nfs/dbraw/zinc/87/33/09/562873309.db2.gz CKBVJADOZLQZSN-WJBZZZKMSA-N 0 1 511.440 -1.302 1 0 KAAFMN CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CN)C(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299824215 562883207 /nfs/dbraw/zinc/88/32/07/562883207.db2.gz ADGGEQGHEZVHRJ-OVWQWFNUSA-N 0 1 558.706 -1.853 1 0 KAAFMN CC(=O)OC[C@H]1O[C@@H](n2c3no[n+]([O-])c3c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000299838946 562888019 /nfs/dbraw/zinc/88/80/19/562888019.db2.gz RNYRIQMDZFGNKJ-LHNVCGPYSA-N 0 1 500.373 -2.021 1 0 KAAFMN N=C1N[C@@H](O)N([C@H]2C=C[C@H](NC(=O)[C@@H](N)CO)[C@H]([C@](O)(C[C@@H](O)CNC(N)=[NH2+])C(=O)[O-])O2)C=C1CO ZINC000299847984 562890142 /nfs/dbraw/zinc/89/01/42/562890142.db2.gz AEVNGQKCBVULBP-JKHLVPHJSA-N 0 1 516.512 -6.053 1 0 KAAFMN N=C1N[C@@H](O)N([C@H]2C=C[C@H](NC(=O)[C@@H](N)CO)[C@H]([C@@](O)(C[C@@H](O)CNC(N)=[NH2+])C(=O)[O-])O2)C=C1CO ZINC000299847985 562890138 /nfs/dbraw/zinc/89/01/38/562890138.db2.gz AEVNGQKCBVULBP-RZUQSJCVSA-N 0 1 516.512 -6.053 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)[O-] ZINC000299864548 562894162 /nfs/dbraw/zinc/89/41/62/562894162.db2.gz MKYWJIIBKPLFSS-PXQJOHHUSA-N 0 1 633.744 -3.980 1 0 KAAFMN NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000473168979 562903101 /nfs/dbraw/zinc/90/31/01/562903101.db2.gz LUFPXONZDNCKNJ-SXYSDOLCSA-N 0 1 693.763 -4.450 1 0 KAAFMN NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-] ZINC000473172369 562903251 /nfs/dbraw/zinc/90/32/51/562903251.db2.gz WGRONEDMKFPESM-SXYSDOLCSA-N 0 1 693.763 -4.450 1 0 KAAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cn1cc(Cc2ccccc2)nn1)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O ZINC000474604652 562905269 /nfs/dbraw/zinc/90/52/69/562905269.db2.gz DLHLAUJNPITBMI-FWEHEUNISA-N 0 1 649.753 -1.467 1 0 KAAFMN NC(=O)NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000653808750 562913783 /nfs/dbraw/zinc/91/37/83/562913783.db2.gz MVJPYYSFLOKGFJ-QYOOZWMWSA-N 0 1 668.752 -1.471 1 0 KAAFMN 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](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O ZINC000653878470 562916690 /nfs/dbraw/zinc/91/66/90/562916690.db2.gz IJQGCIMGCNNRRJ-ASADWQJDSA-N 0 1 751.803 -6.614 1 0 KAAFMN 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](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000653878508 562916664 /nfs/dbraw/zinc/91/66/64/562916664.db2.gz ROZXISFGDLJLRQ-QREDXRIESA-N 0 1 765.830 -6.224 1 0 KAAFMN CC(C)[C@H](NC(=O)[C@H](C)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(N)=O ZINC000653894804 562917303 /nfs/dbraw/zinc/91/73/03/562917303.db2.gz MGHZIPNLMKARPK-ASADWQJDSA-N 0 1 751.803 -6.614 1 0 KAAFMN C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)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(N)=O ZINC000653894869 562917289 /nfs/dbraw/zinc/91/72/89/562917289.db2.gz XEGXPKZFBRPWML-OJYUIOMHSA-N 0 1 780.801 -8.005 1 0 KAAFMN 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](C)C(N)=O ZINC000653905162 562917553 /nfs/dbraw/zinc/91/75/53/562917553.db2.gz NFGNJAUKQFWPHW-ASADWQJDSA-N 0 1 751.803 -6.614 1 0 KAAFMN 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](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(N)=O ZINC000653916376 562917900 /nfs/dbraw/zinc/91/79/00/562917900.db2.gz JNDXWIIMHFILAT-QREDXRIESA-N 0 1 765.830 -6.224 1 0 KAAFMN