smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H](NC(=O)Cn1ccc2c(=O)n(CC[NH+]3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013747011 561726869 /nfs/dbraw/zinc/72/68/69/561726869.db2.gz YLLIHMFJAQNQTC-OAHLLOKOSA-N 1 2 501.462 -0.544 1 0 KBAFLO CC(C)[C@H](NC(=O)Cn1ccc2c(=O)n(CC[NH+]3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F ZINC000013747013 561726848 /nfs/dbraw/zinc/72/68/48/561726848.db2.gz YLLIHMFJAQNQTC-HNNXBMFYSA-N 1 2 501.462 -0.544 1 0 KBAFLO CCO[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC[NH+]1CCOCC1 ZINC000025993739 561765001 /nfs/dbraw/zinc/76/50/01/561765001.db2.gz GQHIAZWMQBLQHM-YUAOJYLXSA-N 1 2 724.922 -0.102 1 0 KBAFLO CCO[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC[NH+]1CCOCC1 ZINC000025993747 561764979 /nfs/dbraw/zinc/76/49/79/561764979.db2.gz GQHIAZWMQBLQHM-DCMQHHMNSA-N 1 2 724.922 -0.102 1 0 KBAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CC(=O)N(CCOCc2ccccc2)C(=O)N1 ZINC000026253149 561774369 /nfs/dbraw/zinc/77/43/69/561774369.db2.gz RZJUHYNIRIHETB-UFYCRDLUSA-N 1 2 525.566 -0.559 1 0 KBAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CC(=O)N(CCOCc2ccccc2)C(=O)N1 ZINC000026253149 561774368 /nfs/dbraw/zinc/77/43/68/561774368.db2.gz RZJUHYNIRIHETB-UFYCRDLUSA-N 1 2 525.566 -0.559 1 0 KBAFLO [NH3+]CCCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)[O-])C(=O)N1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000026258060 561775143 /nfs/dbraw/zinc/77/51/43/561775143.db2.gz YGOHPYBYDIYEPZ-GPJHCHHRSA-N 1 2 553.616 -0.185 1 0 KBAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@@H](O)CC(N)=O ZINC000026752146 561819961 /nfs/dbraw/zinc/81/99/61/561819961.db2.gz SCXHBTGREGDHHQ-RYWAYVEBSA-N 1 2 583.690 -0.448 1 0 KBAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@@H](O)CC(N)=O ZINC000026752146 561819959 /nfs/dbraw/zinc/81/99/59/561819959.db2.gz SCXHBTGREGDHHQ-RYWAYVEBSA-N 1 2 583.690 -0.448 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@@H](O)CC(N)=O ZINC000026752152 561819985 /nfs/dbraw/zinc/81/99/85/561819985.db2.gz SCXHBTGREGDHHQ-KEOOTSPTSA-N 1 2 583.690 -0.448 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@@H](O)CC(N)=O ZINC000026752152 561819983 /nfs/dbraw/zinc/81/99/83/561819983.db2.gz SCXHBTGREGDHHQ-KEOOTSPTSA-N 1 2 583.690 -0.448 1 0 KBAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@H](O)CC(N)=O ZINC000026752157 561819970 /nfs/dbraw/zinc/81/99/70/561819970.db2.gz SCXHBTGREGDHHQ-ABZQKAAASA-N 1 2 583.690 -0.448 1 0 KBAFLO CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@H](O)CC(N)=O ZINC000026752157 561819968 /nfs/dbraw/zinc/81/99/68/561819968.db2.gz SCXHBTGREGDHHQ-ABZQKAAASA-N 1 2 583.690 -0.448 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@H](O)CC(N)=O ZINC000026752162 561819936 /nfs/dbraw/zinc/81/99/36/561819936.db2.gz SCXHBTGREGDHHQ-KFEALIJWSA-N 1 2 583.690 -0.448 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)[C@H](O)CC(N)=O ZINC000026752162 561819935 /nfs/dbraw/zinc/81/99/35/561819935.db2.gz SCXHBTGREGDHHQ-KFEALIJWSA-N 1 2 583.690 -0.448 1 0 KBAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(N)=O)N[C@H]1C(=O)NCCNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(N)=O)SC1(C)C ZINC000026831133 561822951 /nfs/dbraw/zinc/82/29/51/561822951.db2.gz IDHURSFRXZMVBL-QTDZXXNUSA-N 1 2 726.926 -0.736 1 0 KBAFLO C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027421402 561857818 /nfs/dbraw/zinc/85/78/18/561857818.db2.gz QGYHZSVIXXIAIQ-NSXWQBIQSA-N 1 2 593.641 -0.854 1 0 KBAFLO C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000027421402 561857817 /nfs/dbraw/zinc/85/78/17/561857817.db2.gz QGYHZSVIXXIAIQ-NSXWQBIQSA-N 1 2 593.641 -0.854 1 0 KBAFLO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027437881 561860362 /nfs/dbraw/zinc/86/03/62/561860362.db2.gz UWXUOXPYEHEKPY-CYXNTTPDSA-N 1 2 586.653 -0.005 1 0 KBAFLO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027437881 561860360 /nfs/dbraw/zinc/86/03/60/561860360.db2.gz UWXUOXPYEHEKPY-CYXNTTPDSA-N 1 2 586.653 -0.005 1 0 KBAFLO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027437887 561860314 /nfs/dbraw/zinc/86/03/14/561860314.db2.gz JVYWODOHCQCMRG-HFLBTKGNSA-N 1 2 657.732 -0.371 1 0 KBAFLO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027437887 561860312 /nfs/dbraw/zinc/86/03/12/561860312.db2.gz JVYWODOHCQCMRG-HFLBTKGNSA-N 1 2 657.732 -0.371 1 0 KBAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)C(=O)NCc1ccccc1 ZINC000027563803 561871575 /nfs/dbraw/zinc/87/15/75/561871575.db2.gz NGGQWVQJSGMWFA-PGJDGTSESA-N 1 2 624.743 -0.084 1 0 KBAFLO CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)C(=O)NCc1ccccc1 ZINC000027563803 561871573 /nfs/dbraw/zinc/87/15/73/561871573.db2.gz NGGQWVQJSGMWFA-PGJDGTSESA-N 1 2 624.743 -0.084 1 0 KBAFLO [NH3+][C@H](CCNC(=O)[C@H]1Cc2ccccc2C[N@@H+]1C[C@H](O)CN1Cc2ccccc2C[C@H]1C(=O)NCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000027619011 561872337 /nfs/dbraw/zinc/87/23/37/561872337.db2.gz YXWCXKBTNFSBFM-YPODVPBGSA-N 1 2 610.712 -0.963 1 0 KBAFLO [NH3+][C@H](CCNC(=O)[C@H]1Cc2ccccc2C[N@H+]1C[C@H](O)CN1Cc2ccccc2C[C@H]1C(=O)NCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000027619011 561872335 /nfs/dbraw/zinc/87/23/35/561872335.db2.gz YXWCXKBTNFSBFM-YPODVPBGSA-N 1 2 610.712 -0.963 1 0 KBAFLO [NH3+][C@H](CCNC(=O)[C@H]1Cc2ccccc2CN1C[C@H](O)C[N@H+]1Cc2ccccc2C[C@H]1C(=O)NCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000027619011 561872333 /nfs/dbraw/zinc/87/23/33/561872333.db2.gz YXWCXKBTNFSBFM-YPODVPBGSA-N 1 2 610.712 -0.963 1 0 KBAFLO [NH3+][C@H](CCNC(=O)[C@H]1Cc2ccccc2CN1C[C@H](O)C[N@@H+]1Cc2ccccc2C[C@H]1C(=O)NCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000027619011 561872332 /nfs/dbraw/zinc/87/23/32/561872332.db2.gz YXWCXKBTNFSBFM-YPODVPBGSA-N 1 2 610.712 -0.963 1 0 KBAFLO CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)C[NH3+] ZINC000028360498 561916767 /nfs/dbraw/zinc/91/67/67/561916767.db2.gz WDSMKEVKGIUMDF-HPFJPYODSA-N 1 2 688.831 -0.723 1 0 KBAFLO CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)C[NH3+] ZINC000028360510 561916743 /nfs/dbraw/zinc/91/67/43/561916743.db2.gz WDSMKEVKGIUMDF-XYZFIOBHSA-N 1 2 688.831 -0.723 1 0 KBAFLO NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)NCCN3CC[NH2+]CC3)cc2)s1 ZINC000028394087 561922811 /nfs/dbraw/zinc/92/28/11/561922811.db2.gz HWADPEMDUDRDOV-UHFFFAOYSA-N 1 2 506.661 -0.822 1 0 KBAFLO CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CS[C@H]2C[C@@](Cc3ccc(O)cc3)(NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N12 ZINC000028464943 561926178 /nfs/dbraw/zinc/92/61/78/561926178.db2.gz NEVPJUIOLYRWJO-HXIQNNBDSA-N 1 2 599.714 -0.179 1 0 KBAFLO CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CS[C@H]2C[C@@](Cc3ccc(O)cc3)(NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N12 ZINC000028464943 561926177 /nfs/dbraw/zinc/92/61/77/561926177.db2.gz NEVPJUIOLYRWJO-HXIQNNBDSA-N 1 2 599.714 -0.179 1 0 KBAFLO CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CS[C@@H]2C[C@@](Cc3ccc(O)cc3)(NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N21 ZINC000028471035 561926990 /nfs/dbraw/zinc/92/69/90/561926990.db2.gz NEVPJUIOLYRWJO-VYOKSUKLSA-N 1 2 599.714 -0.179 1 0 KBAFLO CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CS[C@@H]2C[C@@](Cc3ccc(O)cc3)(NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N21 ZINC000028471035 561926989 /nfs/dbraw/zinc/92/69/89/561926989.db2.gz NEVPJUIOLYRWJO-VYOKSUKLSA-N 1 2 599.714 -0.179 1 0 KBAFLO CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H]([NH3+])Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000028818903 561965551 /nfs/dbraw/zinc/96/55/51/561965551.db2.gz KWNMYUNJQKTHBG-FRSCJGFNSA-N 1 2 659.810 -0.178 1 0 KBAFLO CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H]([NH3+])Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000028818903 561965550 /nfs/dbraw/zinc/96/55/50/561965550.db2.gz KWNMYUNJQKTHBG-FRSCJGFNSA-N 1 2 659.810 -0.178 1 0 KBAFLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O ZINC000028894623 561978750 /nfs/dbraw/zinc/97/87/50/561978750.db2.gz KLBXZZGMUJWXKZ-HOTGVXAUSA-N 1 2 531.522 -0.417 1 0 KBAFLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CN1C(=O)CC[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)C1=O ZINC000028894623 561978749 /nfs/dbraw/zinc/97/87/49/561978749.db2.gz KLBXZZGMUJWXKZ-HOTGVXAUSA-N 1 2 531.522 -0.417 1 0 KBAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)C(=O)NCc1ccccc1 ZINC000029472227 562025789 /nfs/dbraw/zinc/02/57/89/562025789.db2.gz NGGQWVQJSGMWFA-ZVRCLDIHSA-N 1 2 624.743 -0.084 1 0 KBAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)C(=O)NCc1ccccc1 ZINC000029472227 562025788 /nfs/dbraw/zinc/02/57/88/562025788.db2.gz NGGQWVQJSGMWFA-ZVRCLDIHSA-N 1 2 624.743 -0.084 1 0 KBAFLO COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC[NH+]1CCOCC1 ZINC000029569676 562035327 /nfs/dbraw/zinc/03/53/27/562035327.db2.gz NMIWPNMFASWALT-KECWCRPSSA-N 1 2 738.905 -0.923 1 0 KBAFLO COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC[NH+]1CCOCC1 ZINC000029569679 562035337 /nfs/dbraw/zinc/03/53/37/562035337.db2.gz NMIWPNMFASWALT-MGUFQOSJSA-N 1 2 738.905 -0.923 1 0 KBAFLO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCc2cccc3[nH]ccc32)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470877 562072998 /nfs/dbraw/zinc/07/29/98/562072998.db2.gz TYTSCDAWXBZJKA-WUASKDLJSA-N 1 2 510.555 -0.144 1 0 KBAFLO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCc2cccc3[nH]ccc32)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470877 562072997 /nfs/dbraw/zinc/07/29/97/562072997.db2.gz TYTSCDAWXBZJKA-WUASKDLJSA-N 1 2 510.555 -0.144 1 0 KBAFLO COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C(=O)NC(=O)C[NH3+])C(N)=O ZINC000044305005 562653284 /nfs/dbraw/zinc/65/32/84/562653284.db2.gz KSOQQQVKLMQLBT-HBKAYIRPSA-N 1 2 610.753 -0.209 1 0 KBAFLO [NH3+]CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000049034146 562663495 /nfs/dbraw/zinc/66/34/95/562663495.db2.gz LWEPVFZDJIHXLD-UFYCRDLUSA-N 1 2 502.572 -0.755 1 0 KBAFLO [NH3+]CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000049034146 562663494 /nfs/dbraw/zinc/66/34/94/562663494.db2.gz LWEPVFZDJIHXLD-UFYCRDLUSA-N 1 2 502.572 -0.755 1 0 KBAFLO O=C(CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](O)CO ZINC000049775659 562679162 /nfs/dbraw/zinc/67/91/62/562679162.db2.gz RTHGQFJARDBVQM-HJOGWXRNSA-N 1 2 582.614 -0.734 1 0 KBAFLO O=C(CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](O)CO ZINC000049775659 562679161 /nfs/dbraw/zinc/67/91/61/562679161.db2.gz RTHGQFJARDBVQM-HJOGWXRNSA-N 1 2 582.614 -0.734 1 0 KBAFLO O=C(CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H](O)CO ZINC000049775660 562679153 /nfs/dbraw/zinc/67/91/53/562679153.db2.gz RTHGQFJARDBVQM-SGNDLWITSA-N 1 2 582.614 -0.734 1 0 KBAFLO O=C(CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H](O)CO ZINC000049775660 562679152 /nfs/dbraw/zinc/67/91/52/562679152.db2.gz RTHGQFJARDBVQM-SGNDLWITSA-N 1 2 582.614 -0.734 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nc[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000049777903 562680642 /nfs/dbraw/zinc/68/06/42/562680642.db2.gz SFWPXZAATUVNAP-JSLVBRCRSA-N 1 2 731.819 -0.559 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1ncn[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000049777903 562680641 /nfs/dbraw/zinc/68/06/41/562680641.db2.gz SFWPXZAATUVNAP-JSLVBRCRSA-N 1 2 731.819 -0.559 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nnc[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000049777903 562680640 /nfs/dbraw/zinc/68/06/40/562680640.db2.gz SFWPXZAATUVNAP-JSLVBRCRSA-N 1 2 731.819 -0.559 1 0 KBAFLO COC(=O)[C@H]1O[C@@H](S[NH2+]CCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000049780858 562682369 /nfs/dbraw/zinc/68/23/69/562682369.db2.gz OIQAJNNJZXAFPY-CWVBCOCOSA-N 1 2 548.592 -0.193 1 0 KBAFLO O=C(CCNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](O)CO ZINC000049850728 562688746 /nfs/dbraw/zinc/68/87/46/562688746.db2.gz HEKKIEYHXZKXMX-SDHOMARFSA-N 1 2 596.641 -0.344 1 0 KBAFLO O=C(CCNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](O)CO ZINC000049850728 562688745 /nfs/dbraw/zinc/68/87/45/562688745.db2.gz HEKKIEYHXZKXMX-SDHOMARFSA-N 1 2 596.641 -0.344 1 0 KBAFLO O=C(CCNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H](O)CO ZINC000049850732 562688730 /nfs/dbraw/zinc/68/87/30/562688730.db2.gz HEKKIEYHXZKXMX-DSITVLBTSA-N 1 2 596.641 -0.344 1 0 KBAFLO O=C(CCNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H](O)CO ZINC000049850732 562688729 /nfs/dbraw/zinc/68/87/29/562688729.db2.gz HEKKIEYHXZKXMX-DSITVLBTSA-N 1 2 596.641 -0.344 1 0 KBAFLO [NH3+][C@@H](CC(=O)[O-])C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c[nH+]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072120443 562724044 /nfs/dbraw/zinc/72/40/44/562724044.db2.gz MGJREJPNXMBCGQ-AQNXPRMDSA-N 1 2 509.567 -0.215 1 0 KBAFLO [NH3+][C@@H](CC(=O)[O-])C(=O)N1C[C@@H](C(=O)NCCc2c[nH+]c[nH]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072120443 562724043 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KBAFLO CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000084634884 562745980 /nfs/dbraw/zinc/74/59/80/562745980.db2.gz OVPPQUKAHTZPDX-UAFMIMERSA-N 1 2 537.687 -0.298 1 0 KBAFLO CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH2+]C[NH2+]C)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C(C[NH2+]C)[C@H]3C(=O)OC1=C32 ZINC000085507704 565131813 /nfs/dbraw/zinc/13/18/13/565131813.db2.gz FWVZYLJATCLNEG-PRNBLPMCSA-N 1 2 625.745 -0.351 1 0 biogenic,in-vitro KBAFLO CCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccc(O)cc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095546260 562758438 /nfs/dbraw/zinc/75/84/38/562758438.db2.gz RAUZNXCOGCDWDG-HTCODBRUSA-N 1 2 815.032 -0.023 1 0 KBAFLO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nnc(N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)o1 ZINC000095549267 562759868 /nfs/dbraw/zinc/75/98/68/562759868.db2.gz JXHDGPYWPSSDBF-GVHXONKLSA-N 1 2 785.859 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JTVAURFSJDEKLK-RMKVCOIXSA-N 1 2 753.902 -0.187 1 0 KBAFLO CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H]1CCCNC1=O ZINC000095561408 562763414 /nfs/dbraw/zinc/76/34/14/562763414.db2.gz JTVAURFSJDEKLK-RMKVCOIXSA-N 1 2 753.902 -0.187 1 0 KBAFLO CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@H]1CCCCNC1=O ZINC000095563507 562764005 /nfs/dbraw/zinc/76/40/05/562764005.db2.gz VVFCWXDMIUWDEC-ANUWOGMRSA-N 1 2 620.752 -0.524 1 0 KBAFLO CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@H]1CCCCNC1=O ZINC000095563507 562764004 /nfs/dbraw/zinc/76/40/04/562764004.db2.gz VVFCWXDMIUWDEC-ANUWOGMRSA-N 1 2 620.752 -0.524 1 0 KBAFLO CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O ZINC000095564194 562764216 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CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000095588104 562774540 /nfs/dbraw/zinc/77/45/40/562774540.db2.gz MOWGEQXIGWIIOA-OBYYQUAHSA-N 1 2 789.928 -0.608 1 0 KBAFLO CN(CCN(C)C(=O)N1CCOCC1)C(=O)O[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000095588104 562774539 /nfs/dbraw/zinc/77/45/39/562774539.db2.gz MOWGEQXIGWIIOA-OBYYQUAHSA-N 1 2 789.928 -0.608 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=S)o[nH]2)c1 ZINC000095606864 562782493 /nfs/dbraw/zinc/78/24/93/562782493.db2.gz BMBGUFRRNRYFDC-WBAQKLHDSA-N 1 2 764.870 -0.006 1 0 KBAFLO C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095610399 562784370 /nfs/dbraw/zinc/78/43/70/562784370.db2.gz MGWAYCITAYXPEZ-FFHRXNJASA-N 1 2 768.876 -0.072 1 0 KBAFLO C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095610399 562784369 /nfs/dbraw/zinc/78/43/69/562784369.db2.gz MGWAYCITAYXPEZ-FFHRXNJASA-N 1 2 768.876 -0.072 1 0 KBAFLO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)c1nc(CN[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)n[nH]1 ZINC000095611474 562785065 /nfs/dbraw/zinc/78/50/65/562785065.db2.gz DPOWJPPTNVAPOR-VWGYHWLBSA-N 1 2 798.902 -0.655 1 0 KBAFLO CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)C[NH3+] ZINC000095612505 562785570 /nfs/dbraw/zinc/78/55/70/562785570.db2.gz XKVIDPKRHYYTLN-NWFBNIHCSA-N 1 2 823.953 -0.255 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000095612919 562785914 /nfs/dbraw/zinc/78/59/14/562785914.db2.gz FZBBWULCGLQILA-JYIQTIOUSA-N 1 2 792.830 -0.749 1 0 KBAFLO CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000095613082 562786052 /nfs/dbraw/zinc/78/60/52/562786052.db2.gz KILGEDSVKGWXAW-FLMSMKGQSA-N 1 2 758.943 -0.037 1 0 KBAFLO CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000095613082 562786051 /nfs/dbraw/zinc/78/60/51/562786051.db2.gz KILGEDSVKGWXAW-FLMSMKGQSA-N 1 2 758.943 -0.037 1 0 KBAFLO CCNC(=O)[C@@H](NC(=O)Cc1ccccn1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccn3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095614715 562786826 /nfs/dbraw/zinc/78/68/26/562786826.db2.gz PYVYPFLWULRSGG-FXDWKFNTSA-N 1 2 785.010 -0.645 1 0 KBAFLO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000095617209 562787930 /nfs/dbraw/zinc/78/79/30/562787930.db2.gz ZNHGODVQRJHRGJ-MYHRABSESA-N 1 2 772.872 -0.240 1 0 KBAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CC(=O)N(CCOCc2ccccc2)C(=O)N1 ZINC000095680258 562788375 /nfs/dbraw/zinc/78/83/75/562788375.db2.gz RZJUHYNIRIHETB-AABGKKOBSA-N 1 2 525.566 -0.559 1 0 KBAFLO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CC(=O)N(CCOCc2ccccc2)C(=O)N1 ZINC000095680258 562788374 /nfs/dbraw/zinc/78/83/74/562788374.db2.gz RZJUHYNIRIHETB-AABGKKOBSA-N 1 2 525.566 -0.559 1 0 KBAFLO CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)C[NH3+] ZINC000096904165 562798117 /nfs/dbraw/zinc/79/81/17/562798117.db2.gz WDSMKEVKGIUMDF-NPGFRGOYSA-N 1 2 688.831 -0.723 1 0 KBAFLO CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)C[NH3+] ZINC000096904166 562798113 /nfs/dbraw/zinc/79/81/13/562798113.db2.gz WDSMKEVKGIUMDF-LHYRVYERSA-N 1 2 688.831 -0.723 1 0 KBAFLO COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C(=O)NC(=O)[C@@H]([NH3+])CO)C(N)=O ZINC000102865512 562813413 /nfs/dbraw/zinc/81/34/13/562813413.db2.gz DSBSOGDVUYANNX-FLDQNOGFSA-N 1 2 640.779 -0.848 1 0 KBAFLO C[C@@H]1CN2c3c(cc4c(C(=O)NC5C[NH+](C)C5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1 ZINC000142271277 562834108 /nfs/dbraw/zinc/83/41/08/562834108.db2.gz MJDXVXCHNLZVGL-AUSHCKSDSA-N 1 2 500.487 -0.099 1 0 KBAFLO CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cnn(CC[NH+]4CCOCC4)c3)ccc2s1 ZINC000143925254 562835396 /nfs/dbraw/zinc/83/53/96/562835396.db2.gz LFIZYYXMNNXJLZ-IBGZPJMESA-N 1 2 556.692 -0.018 1 0 KBAFLO CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cnn(CC[NH+]4CCOCC4)c3)ccc2s1 ZINC000143925254 562835395 /nfs/dbraw/zinc/83/53/95/562835395.db2.gz LFIZYYXMNNXJLZ-IBGZPJMESA-N 1 2 556.692 -0.018 1 0 KBAFLO CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cnn(CC[NH+]4CCOCC4)c3)ccc2s1 ZINC000143925449 562835417 /nfs/dbraw/zinc/83/54/17/562835417.db2.gz LFIZYYXMNNXJLZ-LJQANCHMSA-N 1 2 556.692 -0.018 1 0 KBAFLO CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cnn(CC[NH+]4CCOCC4)c3)ccc2s1 ZINC000143925449 562835416 /nfs/dbraw/zinc/83/54/16/562835416.db2.gz LFIZYYXMNNXJLZ-LJQANCHMSA-N 1 2 556.692 -0.018 1 0 KBAFLO CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CC[NH+]4CCOCC4)c3)cc2s1 ZINC000143939266 562835435 /nfs/dbraw/zinc/83/54/35/562835435.db2.gz GPUYSECBAZQBNP-IBGZPJMESA-N 1 2 556.692 -0.018 1 0 KBAFLO CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CC[NH+]4CCOCC4)c3)cc2s1 ZINC000143939266 562835434 /nfs/dbraw/zinc/83/54/34/562835434.db2.gz GPUYSECBAZQBNP-IBGZPJMESA-N 1 2 556.692 -0.018 1 0 KBAFLO CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CC[NH+]4CCOCC4)c3)cc2s1 ZINC000143939465 562835431 /nfs/dbraw/zinc/83/54/31/562835431.db2.gz GPUYSECBAZQBNP-LJQANCHMSA-N 1 2 556.692 -0.018 1 0 KBAFLO CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3cnn(CC[NH+]4CCOCC4)c3)cc2s1 ZINC000143939465 562835430 /nfs/dbraw/zinc/83/54/30/562835430.db2.gz GPUYSECBAZQBNP-LJQANCHMSA-N 1 2 556.692 -0.018 1 0 KBAFLO CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000150542649 562844260 /nfs/dbraw/zinc/84/42/60/562844260.db2.gz LDMFLBGDYFPRMB-MSVQFQDFSA-N 1 2 894.502 -0.303 1 0 KBAFLO CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](S[NH2+]CCc3ccc(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 ZINC000169331881 562859076 /nfs/dbraw/zinc/85/90/76/562859076.db2.gz QHBKLUUOXQAXFY-MKBWQVEESA-N 1 2 850.871 -0.266 1 0 KBAFLO CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)(C)C)C(=O)C(=O)NCC(=O)N1CC[NH+](C)CC1 ZINC000199531016 562872994 /nfs/dbraw/zinc/87/29/94/562872994.db2.gz VWNQAZSSUCNNNW-NGYIFUPDSA-N 1 2 572.707 -0.064 1 0 KBAFLO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000211284320 562877092 /nfs/dbraw/zinc/87/70/92/562877092.db2.gz LXOGLRHARJAHMA-ACUVNOOJSA-N 1 2 646.790 -0.087 1 0 KBAFLO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000211284320 562877091 /nfs/dbraw/zinc/87/70/91/562877091.db2.gz LXOGLRHARJAHMA-ACUVNOOJSA-N 1 2 646.790 -0.087 1 0 KBAFLO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299824808 562883399 /nfs/dbraw/zinc/88/33/99/562883399.db2.gz CBNSLNZHGJVKNA-LSBAASHUSA-N 1 2 632.763 -0.476 1 0 KBAFLO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299824808 562883398 /nfs/dbraw/zinc/88/33/98/562883398.db2.gz CBNSLNZHGJVKNA-LSBAASHUSA-N 1 2 632.763 -0.476 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299829337 562884803 /nfs/dbraw/zinc/88/48/03/562884803.db2.gz LTHJWGJDQGQTFZ-JBDAPHQKSA-N 1 2 535.646 -0.469 1 0 KBAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299829337 562884802 /nfs/dbraw/zinc/88/48/02/562884802.db2.gz LTHJWGJDQGQTFZ-JBDAPHQKSA-N 1 2 535.646 -0.469 1 0 KBAFLO CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299833743 562886278 /nfs/dbraw/zinc/88/62/78/562886278.db2.gz WGNMLOKJLJZPFR-CIGSZAAZSA-N 1 2 656.741 -0.931 1 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000072126776 562725367 /nfs/dbraw/zinc/72/53/67/562725367.db2.gz CTGFWUYSEKFQQP-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000072126776 562725366 /nfs/dbraw/zinc/72/53/66/562725366.db2.gz CTGFWUYSEKFQQP-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000072126776 562725365 /nfs/dbraw/zinc/72/53/65/562725365.db2.gz CTGFWUYSEKFQQP-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000072126776 562725364 /nfs/dbraw/zinc/72/53/64/562725364.db2.gz CTGFWUYSEKFQQP-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000072127009 562725526 /nfs/dbraw/zinc/72/55/26/562725526.db2.gz DBHREWPRSSUNRV-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000072127009 562725525 /nfs/dbraw/zinc/72/55/25/562725525.db2.gz DBHREWPRSSUNRV-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000072127009 562725524 /nfs/dbraw/zinc/72/55/24/562725524.db2.gz DBHREWPRSSUNRV-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000072127009 562725523 /nfs/dbraw/zinc/72/55/23/562725523.db2.gz DBHREWPRSSUNRV-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127012 562725550 /nfs/dbraw/zinc/72/55/50/562725550.db2.gz MMVFHAMNTKXEQH-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127012 562725549 /nfs/dbraw/zinc/72/55/49/562725549.db2.gz MMVFHAMNTKXEQH-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127012 562725548 /nfs/dbraw/zinc/72/55/48/562725548.db2.gz MMVFHAMNTKXEQH-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127012 562725547 /nfs/dbraw/zinc/72/55/47/562725547.db2.gz MMVFHAMNTKXEQH-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127636 562725736 /nfs/dbraw/zinc/72/57/36/562725736.db2.gz XNBMJVHERPAJMV-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127636 562725735 /nfs/dbraw/zinc/72/57/35/562725735.db2.gz XNBMJVHERPAJMV-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127636 562725734 /nfs/dbraw/zinc/72/57/34/562725734.db2.gz XNBMJVHERPAJMV-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127636 562725733 /nfs/dbraw/zinc/72/57/33/562725733.db2.gz XNBMJVHERPAJMV-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127685 562725790 /nfs/dbraw/zinc/72/57/90/562725790.db2.gz JJRGZZCFEILIGJ-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127685 562725789 /nfs/dbraw/zinc/72/57/89/562725789.db2.gz JJRGZZCFEILIGJ-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127685 562725788 /nfs/dbraw/zinc/72/57/88/562725788.db2.gz JJRGZZCFEILIGJ-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072127685 562725787 /nfs/dbraw/zinc/72/57/87/562725787.db2.gz JJRGZZCFEILIGJ-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000072128006 562725989 /nfs/dbraw/zinc/72/59/89/562725989.db2.gz DZXXPFLURYREHP-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000072128006 562725988 /nfs/dbraw/zinc/72/59/88/562725988.db2.gz DZXXPFLURYREHP-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000072128006 562725987 /nfs/dbraw/zinc/72/59/87/562725987.db2.gz DZXXPFLURYREHP-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000072128006 562725986 /nfs/dbraw/zinc/72/59/86/562725986.db2.gz DZXXPFLURYREHP-LGGPRVQUSA-N 1 2 680.767 -0.243 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072128624 562726121 /nfs/dbraw/zinc/72/61/21/562726121.db2.gz VSKYGTCLEYRWSV-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072128624 562726120 /nfs/dbraw/zinc/72/61/20/562726120.db2.gz VSKYGTCLEYRWSV-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072128624 562726119 /nfs/dbraw/zinc/72/61/19/562726119.db2.gz VSKYGTCLEYRWSV-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072128624 562726118 /nfs/dbraw/zinc/72/61/18/562726118.db2.gz VSKYGTCLEYRWSV-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000095565665 562764717 /nfs/dbraw/zinc/76/47/17/562764717.db2.gz BYAUILGUXLLVAV-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000095565665 562764716 /nfs/dbraw/zinc/76/47/16/562764716.db2.gz BYAUILGUXLLVAV-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000095565665 562764715 /nfs/dbraw/zinc/76/47/15/562764715.db2.gz BYAUILGUXLLVAV-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000095565665 562764714 /nfs/dbraw/zinc/76/47/14/562764714.db2.gz BYAUILGUXLLVAV-VJANTYMQSA-N 1 2 646.750 -0.439 3 0 KBAFLO