smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+]1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]25C[C@@H](OC)[C@H]2C[C@]3(O)[C@@H]5[C@H]2OC)[C@@H]14 ZINC000002944341 560188471 /nfs/dbraw/zinc/18/84/71/560188471.db2.gz DTTPWCNKTMQMTE-OUWSDNHWSA-N 1 1 507.624 1.350 1 0 biogenic,in-vitro KDAFMO CC1=CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)CC[N@@H+](C)CC3)[C@@H](C(=O)[O-])C1 ZINC000003807362 561682735 /nfs/dbraw/zinc/68/27/35/561682735.db2.gz IHVKPFGIURRDRJ-LOSJGSFVSA-N 1 1 553.685 1.522 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nc2ccccc2s1 ZINC000003831670 561683402 /nfs/dbraw/zinc/68/34/02/561683402.db2.gz XZUXATAIZFXMEK-GIVPXCGWSA-N 1 1 535.674 1.788 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1 ZINC000003831679 561683441 /nfs/dbraw/zinc/68/34/41/561683441.db2.gz XZWDCQQEBVTPIG-YHGPEZAFSA-N 1 1 562.700 1.389 1 0 KDAFMO [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)c1nccs1 ZINC000003832082 561683527 /nfs/dbraw/zinc/68/35/27/561683527.db2.gz GBGSLJOXHGXFTF-ZCNNSNEGSA-N 1 1 521.684 1.944 1 0 KDAFMO CC(C)(C)NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 ZINC000003914830 561684571 /nfs/dbraw/zinc/68/45/71/561684571.db2.gz AYCYZZNXUWCCBA-ASDGIDEWSA-N 1 1 581.714 1.624 1 0 KDAFMO CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)NC(=O)CC[C@H]([NH3+])C(=O)OCC ZINC000003916162 561684977 /nfs/dbraw/zinc/68/49/77/561684977.db2.gz VHXBSZCNVRHQOU-HOTGVXAUSA-N 1 1 533.003 1.224 1 0 KDAFMO CS(=O)(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=[NH+]O1 ZINC000003933020 561687905 /nfs/dbraw/zinc/68/79/05/561687905.db2.gz ZVDBIMWPWVSMPA-HSZRJFAPSA-N 1 1 579.060 1.683 1 0 KDAFMO CC(C)OC(=O)C(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-] ZINC000003989292 561693189 /nfs/dbraw/zinc/69/31/89/561693189.db2.gz WQIKVOZGRZYJOV-HBMCJLEFSA-N 1 1 524.659 1.125 1 0 KDAFMO CS(=O)(=O)NC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=[NH+]O1 ZINC000005493069 561696119 /nfs/dbraw/zinc/69/61/19/561696119.db2.gz ZVDBIMWPWVSMPA-QHCPKHFHSA-N 1 1 579.060 1.683 1 0 KDAFMO CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3c4cccc5[nH]cc(c54)C[C@@H]3[N@@H+](C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)CN2C1=O ZINC000008035430 561704406 /nfs/dbraw/zinc/70/44/06/561704406.db2.gz YJUGYRAWLRIQHU-CJJAAZIJSA-N 1 1 521.618 1.106 1 0 KDAFMO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCN(c3ccccc3F)CC1)C(=O)CO2 ZINC000008604079 561706289 /nfs/dbraw/zinc/70/62/89/561706289.db2.gz VZBJIUUXJOGNPB-UHFFFAOYSA-N 1 1 561.680 1.910 1 0 KDAFMO Nc1[nH]cc(CCNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)C(c4ccccc4)c4ccccc4)CC(=O)N32)[nH+]1 ZINC000013440685 561712680 /nfs/dbraw/zinc/71/26/80/561712680.db2.gz UWMMBRZBKZEVFH-VXKWHMMOSA-N 1 1 522.631 1.445 1 0 KDAFMO COC(=O)[C@@H](CSc1ccccc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000013489263 561715724 /nfs/dbraw/zinc/71/57/24/561715724.db2.gz PFZIJAVARPSGTC-RBUKOAKNSA-N 1 1 510.576 1.031 1 0 KDAFMO COC(=O)[C@H](CSc1ccccc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000013489264 561715714 /nfs/dbraw/zinc/71/57/14/561715714.db2.gz PFZIJAVARPSGTC-OALUTQOASA-N 1 1 510.576 1.031 1 0 KDAFMO COC(=O)[C@@H](CSc1ccccc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000013489265 561715731 /nfs/dbraw/zinc/71/57/31/561715731.db2.gz PFZIJAVARPSGTC-RTBURBONSA-N 1 1 510.576 1.031 1 0 KDAFMO COC(=O)[C@H](CSc1ccccc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000013489266 561715716 /nfs/dbraw/zinc/71/57/16/561715716.db2.gz PFZIJAVARPSGTC-MOPGFXCFSA-N 1 1 510.576 1.031 1 0 KDAFMO COC(=O)[C@@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000013489291 561715772 /nfs/dbraw/zinc/71/57/72/561715772.db2.gz BIYQZBZXGSLYFH-RBUKOAKNSA-N 1 1 516.624 1.304 1 0 KDAFMO COC(=O)[C@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000013489292 561715709 /nfs/dbraw/zinc/71/57/09/561715709.db2.gz BIYQZBZXGSLYFH-OALUTQOASA-N 1 1 516.624 1.304 1 0 KDAFMO COC(=O)[C@@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000013489293 561715702 /nfs/dbraw/zinc/71/57/02/561715702.db2.gz BIYQZBZXGSLYFH-RTBURBONSA-N 1 1 516.624 1.304 1 0 KDAFMO COC(=O)[C@H](CSC1CCCCC1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000013489294 561715718 /nfs/dbraw/zinc/71/57/18/561715718.db2.gz BIYQZBZXGSLYFH-MOPGFXCFSA-N 1 1 516.624 1.304 1 0 KDAFMO [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-])C(=O)c1ncco1 ZINC000013491435 561716295 /nfs/dbraw/zinc/71/62/95/561716295.db2.gz NSALQIMQNPBGBB-ZCNNSNEGSA-N 1 1 505.616 1.475 1 0 KDAFMO NC(=O)c1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3[nH]c(=O)sc32)cc1 ZINC000013524377 561717254 /nfs/dbraw/zinc/71/72/54/561717254.db2.gz YYQIZLIXMVHWQL-UHFFFAOYSA-N 1 1 507.634 1.590 1 0 KDAFMO Cc1nn(C)c(Cl)c1CNC[C@H]1CC[C@H]2CN(c3nc4nc(-c5ccco5)nn4c(N)n3)CC[N@H+]2C1 ZINC000013585867 561720409 /nfs/dbraw/zinc/72/04/09/561720409.db2.gz VLARWIPUMWYZST-CVEARBPZSA-N 1 1 512.022 1.747 1 0 KDAFMO Cc1nn(C)c(Cl)c1CNC[C@H]1CC[C@H]2CN(c3nc4nc(-c5ccco5)nn4c(N)n3)CC[N@@H+]2C1 ZINC000013585867 561720408 /nfs/dbraw/zinc/72/04/08/561720408.db2.gz VLARWIPUMWYZST-CVEARBPZSA-N 1 1 512.022 1.747 1 0 KDAFMO O=C(Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)N2CC[NH2+]CC2)s1)NN1CCOCC1 ZINC000013588761 561721255 /nfs/dbraw/zinc/72/12/55/561721255.db2.gz WYEKJPYMYWLHSC-UHFFFAOYSA-N 1 1 507.576 1.764 1 0 KDAFMO [NH3+][C@@H]1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)s2)C1 ZINC000013588763 561721131 /nfs/dbraw/zinc/72/11/31/561721131.db2.gz XHOZHDMEOYMHGW-CYBMUJFWSA-N 1 1 507.576 1.892 1 0 KDAFMO [NH3+][C@H]1CCN(C(=O)c2ccc(-c3[nH]nc4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)s2)C1 ZINC000013588764 561721206 /nfs/dbraw/zinc/72/12/06/561721206.db2.gz XHOZHDMEOYMHGW-ZDUSSCGKSA-N 1 1 507.576 1.892 1 0 KDAFMO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[N@@H+](C)C(CO)CO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827892 561733113 /nfs/dbraw/zinc/73/31/13/561733113.db2.gz UKWTWPDMMZHDOU-GPSVJYLHSA-N 1 1 515.559 1.832 1 0 KDAFMO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[N@@H+](C)C(CO)CO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827894 561733170 /nfs/dbraw/zinc/73/31/70/561733170.db2.gz UKWTWPDMMZHDOU-LPDOIZGMSA-N 1 1 515.559 1.832 1 0 KDAFMO NS(=O)(=O)c1cc(N2CC[NH+](C[C@@H](O)COc3cccc4c3SCC(=O)N4)CC2)ccc1Cl ZINC000013861219 561734600 /nfs/dbraw/zinc/73/46/00/561734600.db2.gz YTRQWNFEEGGMTQ-OAHLLOKOSA-N 1 1 513.041 1.594 1 0 KDAFMO NS(=O)(=O)c1cc(N2CC[NH+](C[C@H](O)COc3cccc4c3SCC(=O)N4)CC2)ccc1Cl ZINC000013861220 561734582 /nfs/dbraw/zinc/73/45/82/561734582.db2.gz YTRQWNFEEGGMTQ-HNNXBMFYSA-N 1 1 513.041 1.594 1 0 KDAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)c1nc2ccccc2s1 ZINC000014294886 561739486 /nfs/dbraw/zinc/73/94/86/561739486.db2.gz XZUXATAIZFXMEK-NRSPTQNISA-N 1 1 535.674 1.788 1 0 KDAFMO C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2c(=O)[n-]1 ZINC000014954648 561747143 /nfs/dbraw/zinc/74/71/43/561747143.db2.gz DSBAJYNIVIRLCB-ZRBLBEILSA-N 1 1 560.659 1.088 1 0 KDAFMO CN(C)C(=O)[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)C1CCC(NS(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000014963944 561749310 /nfs/dbraw/zinc/74/93/10/561749310.db2.gz UYJJHUSVSWNRCU-CNJFGLLESA-N 1 1 504.575 1.404 1 0 KDAFMO C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC[NH+](CCc2ccccc2)CC1 ZINC000014975443 561752149 /nfs/dbraw/zinc/75/21/49/561752149.db2.gz YICNJKARNVERTG-LNMMVMNESA-N 1 1 642.801 1.434 1 0 KDAFMO CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CC[N@H+](C3CC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000019366833 561758595 /nfs/dbraw/zinc/75/85/95/561758595.db2.gz XWFVMFCPRNQHFS-OFOQQJIRSA-N 1 1 592.803 1.960 1 0 KDAFMO CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CC[N@@H+](C3CC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000019366833 561758594 /nfs/dbraw/zinc/75/85/94/561758594.db2.gz XWFVMFCPRNQHFS-OFOQQJIRSA-N 1 1 592.803 1.960 1 0 KDAFMO CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CC[NH+](CCO)CC1)CCCC3)C(=O)N2 ZINC000022932330 561760201 /nfs/dbraw/zinc/76/02/01/561760201.db2.gz WWSWQMMEPXHAON-NKFKGCMQSA-N 1 1 527.691 1.837 1 0 KDAFMO CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CC[N@H+](C3CCOCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O ZINC000023357737 561761621 /nfs/dbraw/zinc/76/16/21/561761621.db2.gz CDPHXFOTSPZQDA-MUPNWXRXSA-N 1 1 636.856 1.976 1 0 KDAFMO NC(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=[NH+]O1 ZINC000025974904 561763502 /nfs/dbraw/zinc/76/35/02/561763502.db2.gz MCOXHAPTJCGWEO-HSZRJFAPSA-N 1 1 543.993 1.802 1 0 KDAFMO NC(=O)NC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=[NH+]O1 ZINC000025974911 561763524 /nfs/dbraw/zinc/76/35/24/561763524.db2.gz MCOXHAPTJCGWEO-QHCPKHFHSA-N 1 1 543.993 1.802 1 0 KDAFMO Nc1cc(C2=[NH+]O[C@@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025975703 561763476 /nfs/dbraw/zinc/76/34/76/561763476.db2.gz GWMQLCDSIBPQFB-QHCPKHFHSA-N 1 1 553.992 1.820 1 0 KDAFMO Nc1cc(C2=[NH+]O[C@](Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025975713 561763527 /nfs/dbraw/zinc/76/35/27/561763527.db2.gz GWMQLCDSIBPQFB-HSZRJFAPSA-N 1 1 553.992 1.820 1 0 KDAFMO Nc1cc(C2=[NH+]O[C@@](CNC=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025979069 561763628 /nfs/dbraw/zinc/76/36/28/561763628.db2.gz OZYBACPIVBLIER-QHCPKHFHSA-N 1 1 528.978 1.880 1 0 KDAFMO Nc1cc(C2=[NH+]O[C@](CNC=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025979077 561763672 /nfs/dbraw/zinc/76/36/72/561763672.db2.gz OZYBACPIVBLIER-HSZRJFAPSA-N 1 1 528.978 1.880 1 0 KDAFMO CS(=O)(=O)NC[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=[NH+]O1 ZINC000025980580 561763879 /nfs/dbraw/zinc/76/38/79/561763879.db2.gz TYOJRLVJXRQLFG-XMMPIXPASA-N 1 1 585.624 1.171 1 0 KDAFMO CS(=O)(=O)NC[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=[NH+]O1 ZINC000025980588 561763775 /nfs/dbraw/zinc/76/37/75/561763775.db2.gz TYOJRLVJXRQLFG-DEOSSOPVSA-N 1 1 585.624 1.171 1 0 KDAFMO CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC[NH2+]CC1 ZINC000026381758 561783432 /nfs/dbraw/zinc/78/34/32/561783432.db2.gz SFHASZWKUUAYBP-STVCLKQXSA-N 1 1 639.842 1.886 1 0 KDAFMO CC(C)(C)OC(=O)NCCNC(=S)N1CCC([NH+]2CCN(C(=S)NCCNC(=O)OC(C)(C)C)CC2)CC1 ZINC000026397672 561787509 /nfs/dbraw/zinc/78/75/09/561787509.db2.gz AXQPTUAEUWRWQL-UHFFFAOYSA-N 1 1 573.830 1.867 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH3+])C(=O)NCc1ccccn1 ZINC000026398600 561787790 /nfs/dbraw/zinc/78/77/90/561787790.db2.gz UBSOHDSAEHUAAU-IMCABRTFSA-N 1 1 684.883 1.087 1 0 KDAFMO C[NH2+]CCCCC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1 ZINC000026403060 561788861 /nfs/dbraw/zinc/78/88/61/561788861.db2.gz FPCWIZSRYXQTTQ-PXQDMKDRSA-N 1 1 587.762 2.000 1 0 KDAFMO O=Cc1ccc(C(=O)NCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)cc1C=O ZINC000026505340 561796442 /nfs/dbraw/zinc/79/64/42/561796442.db2.gz IROYYIATGDSDTC-MWTBLRQASA-N 1 1 559.619 1.496 1 0 KDAFMO CC(C)(C)NC(=O)C[N@H+](Cc1ccccc1)C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026573222 561798602 /nfs/dbraw/zinc/79/86/02/561798602.db2.gz XKESIIFKQLAQEQ-ZNZIZOMTSA-N 1 1 581.714 1.025 1 0 KDAFMO CC(C)(C)NC(=O)C[N@@H+](Cc1ccccc1)C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026573222 561798600 /nfs/dbraw/zinc/79/86/00/561798600.db2.gz XKESIIFKQLAQEQ-ZNZIZOMTSA-N 1 1 581.714 1.025 1 0 KDAFMO CC(C)(C)NC(=O)C[N@H+](Cc1ccccc1)C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026573224 561798588 /nfs/dbraw/zinc/79/85/88/561798588.db2.gz XKESIIFKQLAQEQ-UODIDJSMSA-N 1 1 581.714 1.025 1 0 KDAFMO CC(C)(C)NC(=O)C[N@@H+](Cc1ccccc1)C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026573224 561798586 /nfs/dbraw/zinc/79/85/86/561798586.db2.gz XKESIIFKQLAQEQ-UODIDJSMSA-N 1 1 581.714 1.025 1 0 KDAFMO C[N@H+]1CCOc2ccccc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)C1 ZINC000026669787 561812072 /nfs/dbraw/zinc/81/20/72/561812072.db2.gz WULQCAKBMUKJFS-NRFANRHFSA-N 1 1 539.036 1.677 1 0 KDAFMO C[N@@H+]1CCOc2ccccc2CNC(=O)Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNC(=O)C1 ZINC000026669787 561812070 /nfs/dbraw/zinc/81/20/70/561812070.db2.gz WULQCAKBMUKJFS-NRFANRHFSA-N 1 1 539.036 1.677 1 0 KDAFMO COc1cccc(OC[C@@H](O)C[NH+]2CCN(CCC(=O)N3CCCSc4c3cnn(C)c4=O)CC2)c1 ZINC000026724453 561815689 /nfs/dbraw/zinc/81/56/89/561815689.db2.gz GRFTYUFXQPHTSV-IBGZPJMESA-N 1 1 517.652 1.065 1 0 KDAFMO COc1cccc(OC[C@H](O)C[NH+]2CCN(CCC(=O)N3CCCSc4c3cnn(C)c4=O)CC2)c1 ZINC000026724459 561815756 /nfs/dbraw/zinc/81/57/56/561815756.db2.gz GRFTYUFXQPHTSV-LJQANCHMSA-N 1 1 517.652 1.065 1 0 KDAFMO CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026752167 561819904 /nfs/dbraw/zinc/81/99/04/561819904.db2.gz LDLKDIAFJQWVNM-ACQYNFKHSA-N 1 1 718.900 1.033 1 0 KDAFMO CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026752172 561820036 /nfs/dbraw/zinc/82/00/36/561820036.db2.gz LDLKDIAFJQWVNM-FSJACQRISA-N 1 1 718.900 1.033 1 0 KDAFMO CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026752178 561819921 /nfs/dbraw/zinc/81/99/21/561819921.db2.gz LDLKDIAFJQWVNM-KLGVQLDVSA-N 1 1 718.900 1.033 1 0 KDAFMO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026752184 561820013 /nfs/dbraw/zinc/82/00/13/561820013.db2.gz LDLKDIAFJQWVNM-YTTLQHOZSA-N 1 1 718.900 1.033 1 0 KDAFMO CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)CC(=C2CCCCC2)C1=O ZINC000026837703 561824862 /nfs/dbraw/zinc/82/48/62/561824862.db2.gz OYZLYPYGLRGFAC-UGCAPWQASA-N 1 1 540.642 1.754 1 0 KDAFMO CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)c2ccccc2C1=O ZINC000026842092 561825939 /nfs/dbraw/zinc/82/59/39/561825939.db2.gz QCIMRPCIJWIDMQ-DDOIHHOZSA-N 1 1 508.556 1.030 1 0 KDAFMO CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3[nH]c(=O)sc32)cc1 ZINC000026948180 561828679 /nfs/dbraw/zinc/82/86/79/561828679.db2.gz MAAOWWNLDLETQH-UHFFFAOYSA-N 1 1 557.716 1.863 1 0 KDAFMO C[N@H+](Cc1ccc2cc(NS(C)(=O)=O)ccc2n1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026966153 561829976 /nfs/dbraw/zinc/82/99/76/561829976.db2.gz KHMIHYSHLZKDBZ-HXUWFJFHSA-N 1 1 508.622 1.850 1 0 KDAFMO C[N@H+](Cc1ccc2cc(NS(C)(=O)=O)ccc2n1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026966163 561830055 /nfs/dbraw/zinc/83/00/55/561830055.db2.gz KHMIHYSHLZKDBZ-FQEVSTJZSA-N 1 1 508.622 1.850 1 0 KDAFMO CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)[NH2+]Cc2ccc(cc2)OCCOCCOCCNC1=O ZINC000026984671 561831715 /nfs/dbraw/zinc/83/17/15/561831715.db2.gz PWEJSYALDYQGFY-DYFQPDDQSA-N 1 1 656.777 1.315 1 0 KDAFMO [NH3+][C@H]1CC(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027084693 561836014 /nfs/dbraw/zinc/83/60/14/561836014.db2.gz ZHWCPOLTRZEWQE-KCXYBRFRSA-N 1 1 580.689 1.497 1 0 KDAFMO [NH3+][C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O ZINC000027086342 561836285 /nfs/dbraw/zinc/83/62/85/561836285.db2.gz UPGUSBGFHRVNMC-KCXYBRFRSA-N 1 1 580.689 1.497 1 0 KDAFMO CN1CCN(CC(=O)Nc2nc3cc4nc(NC(=O)CN5CC[NH+](C)CC5)sc4cc3s2)CC1 ZINC000027182293 561842013 /nfs/dbraw/zinc/84/20/13/561842013.db2.gz YIMJOHYZNPBDFL-UHFFFAOYSA-N 1 1 502.670 1.278 1 0 KDAFMO NC(=[NH2+])c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)co1 ZINC000027184494 561842335 /nfs/dbraw/zinc/84/23/35/561842335.db2.gz FLSZPPXXQHYDTA-NZQKXSOJSA-N 1 1 538.630 1.165 1 0 KDAFMO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)o1 ZINC000027189473 561843336 /nfs/dbraw/zinc/84/33/36/561843336.db2.gz KZJPKALPNRFFRB-NZQKXSOJSA-N 1 1 538.630 1.165 1 0 KDAFMO CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)[N@@H+](C[C@@H](O)CNC(=O)[C@@H]2N[C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1 ZINC000027193005 561843877 /nfs/dbraw/zinc/84/38/77/561843877.db2.gz SRLQMLZZYWJJOR-XUQMDECTSA-N 1 1 710.942 1.711 1 0 KDAFMO CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)[N@H+](C[C@@H](O)CNC(=O)[C@@H]2N[C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1 ZINC000027193005 561843876 /nfs/dbraw/zinc/84/38/76/561843876.db2.gz SRLQMLZZYWJJOR-XUQMDECTSA-N 1 1 710.942 1.711 1 0 KDAFMO CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)[N@@H+](C[C@@H](O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1 ZINC000027193011 561843872 /nfs/dbraw/zinc/84/38/72/561843872.db2.gz SRLQMLZZYWJJOR-UNVCINIWSA-N 1 1 710.942 1.711 1 0 KDAFMO CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)[N@H+](C[C@@H](O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1 ZINC000027193011 561843871 /nfs/dbraw/zinc/84/38/71/561843871.db2.gz SRLQMLZZYWJJOR-UNVCINIWSA-N 1 1 710.942 1.711 1 0 KDAFMO CC(C)(C)NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027199308 561844763 /nfs/dbraw/zinc/84/47/63/561844763.db2.gz ZQBPDINJRGRTDJ-APIDWYLMSA-N 1 1 666.889 1.696 1 0 KDAFMO CC(C)(C)NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027199314 561844797 /nfs/dbraw/zinc/84/47/97/561844797.db2.gz ZQBPDINJRGRTDJ-AZUPLVCYSA-N 1 1 666.889 1.696 1 0 KDAFMO COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)C[N@H+]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027199732 561844877 /nfs/dbraw/zinc/84/48/77/561844877.db2.gz IDYCGGAEUOLTTN-WBHRADKISA-N 1 1 659.894 1.969 1 0 KDAFMO COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)C[N@H+]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027199739 561844882 /nfs/dbraw/zinc/84/48/82/561844882.db2.gz IDYCGGAEUOLTTN-DPXUFRLUSA-N 1 1 659.894 1.969 1 0 KDAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(N)=O)SC1(C)C ZINC000027200658 561845084 /nfs/dbraw/zinc/84/50/84/561845084.db2.gz UOMNATPTVGYJEJ-LUDYKOSASA-N 1 1 644.883 1.281 1 0 KDAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(N)=O)SC1(C)C ZINC000027200663 561845122 /nfs/dbraw/zinc/84/51/22/561845122.db2.gz UOMNATPTVGYJEJ-CJMQBAMTSA-N 1 1 644.883 1.281 1 0 KDAFMO CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@@H](O)C[N@H+]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027200675 561845106 /nfs/dbraw/zinc/84/51/06/561845106.db2.gz VXAILNYGQSEVPN-VNWPYSKFSA-N 1 1 672.937 1.932 1 0 KDAFMO CCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@@H](O)C[N@H+]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027200681 561845074 /nfs/dbraw/zinc/84/50/74/561845074.db2.gz VXAILNYGQSEVPN-UDSRUNNLSA-N 1 1 672.937 1.932 1 0 KDAFMO CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)C[N@H+]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027200690 561845117 /nfs/dbraw/zinc/84/51/17/561845117.db2.gz VXAILNYGQSEVPN-MCNBTJAASA-N 1 1 672.937 1.932 1 0 KDAFMO CCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)C[N@H+]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027200697 561845093 /nfs/dbraw/zinc/84/50/93/561845093.db2.gz VXAILNYGQSEVPN-WNJSPSCPSA-N 1 1 672.937 1.932 1 0 KDAFMO CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)[N@@H+](C[C@H](O)CNC(=O)[C@@H]2N[C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1 ZINC000027205983 561845947 /nfs/dbraw/zinc/84/59/47/561845947.db2.gz SRLQMLZZYWJJOR-RXTYHSNLSA-N 1 1 710.942 1.711 1 0 KDAFMO CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)[N@H+](C[C@H](O)CNC(=O)[C@@H]2N[C@@H]([C@@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1 ZINC000027205983 561845946 /nfs/dbraw/zinc/84/59/46/561845946.db2.gz SRLQMLZZYWJJOR-RXTYHSNLSA-N 1 1 710.942 1.711 1 0 KDAFMO CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)[N@@H+](C[C@H](O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1 ZINC000027205990 561845940 /nfs/dbraw/zinc/84/59/40/561845940.db2.gz SRLQMLZZYWJJOR-QSJQZRHUSA-N 1 1 710.942 1.711 1 0 KDAFMO CCO[C@@H]1C[C@@H](C(=O)NC(C)(C)C)[N@H+](C[C@H](O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C1 ZINC000027205990 561845939 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ZINC000027208011 561846366 /nfs/dbraw/zinc/84/63/66/561846366.db2.gz SLLLAIADHHHUAB-MVNZWVEPSA-N 1 1 718.893 1.153 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCCc1ccccn1 ZINC000027215520 561848289 /nfs/dbraw/zinc/84/82/89/561848289.db2.gz QZJIXDLJPKMZRG-LSILFAHHSA-N 1 1 743.906 1.994 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCCc1ccccn1 ZINC000027215520 561848287 /nfs/dbraw/zinc/84/82/87/561848287.db2.gz QZJIXDLJPKMZRG-LSILFAHHSA-N 1 1 743.906 1.994 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCCc1ccccn1 ZINC000027215530 561848282 /nfs/dbraw/zinc/84/82/82/561848282.db2.gz QZJIXDLJPKMZRG-HFLJPVGMSA-N 1 1 743.906 1.994 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NCCc1ccccn1 ZINC000027215530 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/nfs/dbraw/zinc/67/89/72/562678972.db2.gz UKPPSZQPJMMBGE-HZPDHXFCSA-N 1 1 557.651 1.938 1 0 KDAFMO CC[N@H+](C[C@@H](CC(=O)OC)NC(=O)OCc1nccs1)C[C@H](CC(=O)OC)NC(=O)OCc1cncs1 ZINC000049775283 562678969 /nfs/dbraw/zinc/67/89/69/562678969.db2.gz UKPPSZQPJMMBGE-JKSUJKDBSA-N 1 1 557.651 1.938 1 0 KDAFMO CC[N@@H+](C[C@@H](CC(=O)OC)NC(=O)OCc1nccs1)C[C@H](CC(=O)OC)NC(=O)OCc1cncs1 ZINC000049775283 562678968 /nfs/dbraw/zinc/67/89/68/562678968.db2.gz UKPPSZQPJMMBGE-JKSUJKDBSA-N 1 1 557.651 1.938 1 0 KDAFMO O=C(CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1nccs1 ZINC000049780373 562681684 /nfs/dbraw/zinc/68/16/84/562681684.db2.gz PXIHIANWJVHYRF-GOTSBHOMSA-N 1 1 591.650 1.892 1 0 KDAFMO CCOC(=O)/C=C/C[NH2+][C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(C)C)C1CCCCC1 ZINC000049780569 562681941 /nfs/dbraw/zinc/68/19/41/562681941.db2.gz IIFRDHOMHUOVSD-ZWCYNDOKSA-N 1 1 657.809 1.783 1 0 KDAFMO 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CC(C)(C)NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877892 562690325 /nfs/dbraw/zinc/69/03/25/562690325.db2.gz ZQBPDINJRGRTDJ-SUFWOTQWSA-N 1 1 666.889 1.696 1 0 KDAFMO COC(=O)CN1C(=O)N(C[C@H](O)C[NH+]2CCN(c3ccccn3)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000049878268 562690536 /nfs/dbraw/zinc/69/05/36/562690536.db2.gz DLACXXVRAFWEPC-RUZDIDTESA-N 1 1 543.624 1.946 1 0 KDAFMO COC(=O)CN1C(=O)N(C[C@@H](O)C[NH+]2CCN(c3ccccn3)CC2)C(c2ccccc2)(c2ccccc2)C1=O ZINC000049878271 562690505 /nfs/dbraw/zinc/69/05/05/562690505.db2.gz DLACXXVRAFWEPC-VWLOTQADSA-N 1 1 543.624 1.946 1 0 KDAFMO CC(=O)O[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)[C@@H](CC[C@H](C)[C@H](O)[C@H](C)[C@@H](O)CCO)OC(=O)[C@H](C)[NH+](C)C ZINC000049878280 562690534 /nfs/dbraw/zinc/69/05/34/562690534.db2.gz SOJOTMRGPMJSEJ-QVTMFHBESA-N 1 1 530.703 1.811 1 0 KDAFMO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC[NH3+])C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049888638 562691380 /nfs/dbraw/zinc/69/13/80/562691380.db2.gz OKGIAOGKYSTPFC-FAAYKOAXSA-N 1 1 616.793 1.052 1 0 KDAFMO COc1ccccc1OCCN1CCN(c2ccc(=O)n(Cn3nc(N4CC[NH+](CCOc5ccccc5OC)CC4)ccc3=O)n2)CC1 ZINC000049889316 562691953 /nfs/dbraw/zinc/69/19/53/562691953.db2.gz BISPAYOHCUASIF-UHFFFAOYSA-N 1 1 672.787 1.725 1 0 KDAFMO CCOC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@H]([NH3+])C(=O)OCC ZINC000053122855 562696220 /nfs/dbraw/zinc/69/62/20/562696220.db2.gz LGAITHWVYCVUHO-DLBZAZTESA-N 1 1 532.457 1.517 1 0 KDAFMO CCOC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@@H]([NH3+])C(=O)OCC ZINC000053122856 562696297 /nfs/dbraw/zinc/69/62/97/562696297.db2.gz LGAITHWVYCVUHO-IAGOWNOFSA-N 1 1 532.457 1.517 1 0 KDAFMO CCOC(=O)CNC(=O)[C@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@H]([NH3+])C(=O)OCC ZINC000053276151 562697053 /nfs/dbraw/zinc/69/70/53/562697053.db2.gz LGAITHWVYCVUHO-IRXDYDNUSA-N 1 1 532.457 1.517 1 0 KDAFMO CCOC(=O)CNC(=O)[C@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@@H]([NH3+])C(=O)OCC ZINC000053276153 562697049 /nfs/dbraw/zinc/69/70/49/562697049.db2.gz LGAITHWVYCVUHO-SJORKVTESA-N 1 1 532.457 1.517 1 0 KDAFMO COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3C[C@H]([NH2+]CCN)[C@@H]5O[C@@H](C)OC[C@H]5O3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000058615957 562701087 /nfs/dbraw/zinc/70/10/87/562701087.db2.gz BGXOOSKEEHRAOD-YJZRGJRNSA-N 1 1 614.648 1.924 1 0 KDAFMO CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000064491713 562705972 /nfs/dbraw/zinc/70/59/72/562705972.db2.gz DXECHRXVEUPWCB-HJQBREAZSA-N 1 1 572.699 1.064 1 0 biogenic,in-vitro KDAFMO C[N@H+]1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000064502293 562705990 /nfs/dbraw/zinc/70/59/90/562705990.db2.gz XCGSFFUVFURLIX-HXOWZKDJSA-N 1 1 581.673 1.991 1 0 KDAFMO CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCC[NH+]1CCN(C)CC1 ZINC000064564352 562708586 /nfs/dbraw/zinc/70/85/86/562708586.db2.gz DPDSXVZBABJLPY-PKTZIBPZSA-N 1 1 517.671 1.545 1 0 KDAFMO CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CC[NH+](C)CC1 ZINC000064564352 562708585 /nfs/dbraw/zinc/70/85/85/562708585.db2.gz DPDSXVZBABJLPY-PKTZIBPZSA-N 1 1 517.671 1.545 1 0 KDAFMO C[N@H+]1C[C@@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000064593886 562708810 /nfs/dbraw/zinc/70/88/10/562708810.db2.gz XCGSFFUVFURLIX-KDCVLLGJSA-N 1 1 581.673 1.991 1 0 KDAFMO FC(F)c1nc2c(cccc2OCCC[NH+]2CCOCC2)n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000068246374 562716153 /nfs/dbraw/zinc/71/61/53/562716153.db2.gz JXXGDTMRTPIXCH-UHFFFAOYSA-N 1 1 560.606 1.922 1 0 KDAFMO C[NH+](C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000068246375 562716122 /nfs/dbraw/zinc/71/61/22/562716122.db2.gz AIUJZPOHOJAKBW-UHFFFAOYSA-N 1 1 517.541 1.321 1 0 KDAFMO CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6c5[C@@H](CN6)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12 ZINC000070454465 560048294 /nfs/dbraw/zinc/04/82/94/560048294.db2.gz XVONYJCXGKLAJK-OKOSIPIKSA-N 1 1 563.699 1.916 1 0 biogenic,in-vitro KDAFMO COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=S)N[C@H](c1nc(C[NH3+])no1)CSC2 ZINC000071295174 562717160 /nfs/dbraw/zinc/71/71/60/562717160.db2.gz VLBRTBHBTJTUOC-VIFPVBQESA-N 1 1 546.425 1.183 1 0 KDAFMO Nc1nc2c(cnn2CCN2CCC([NH+]3CCOCC3)CC2)c2nn(Cc3cccc(Cl)c3)c(=O)n21 ZINC000071296897 562717674 /nfs/dbraw/zinc/71/76/74/562717674.db2.gz AQAADVKIZKSESP-UHFFFAOYSA-N 1 1 512.018 1.321 1 0 KDAFMO Nc1nc2c(cnn2CC[NH+]2CCN(c3cnccn3)CC2)c2nn(Cc3cccc(Cl)c3)c(=O)n21 ZINC000071316718 562718002 /nfs/dbraw/zinc/71/80/02/562718002.db2.gz FTTCWIMLUNQMNO-UHFFFAOYSA-N 1 1 505.974 1.137 1 0 KDAFMO Cc1ccncc1S(=O)(=O)NC[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071316981 562718094 /nfs/dbraw/zinc/71/80/94/562718094.db2.gz RJILMCQMDWXDNA-NTKDMRAZSA-N 1 1 501.657 1.271 1 0 KDAFMO Nc1ncnc(N2CC[C@]3(C2)CCC[N@@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2F)C3)c1C1CC1 ZINC000071317050 562718121 /nfs/dbraw/zinc/71/81/21/562718121.db2.gz SELMTCIFGWTEAY-HOYKHHGWSA-N 1 1 504.632 1.707 1 0 KDAFMO Nc1nc2c(cnn2CC[NH+]2CCN(c3ccc(F)cc3F)CC2)c2nn(Cc3ccccc3)c(=O)n21 ZINC000071318152 562718422 /nfs/dbraw/zinc/71/84/22/562718422.db2.gz NGAGKHMVDBTQFC-UHFFFAOYSA-N 1 1 505.533 1.972 1 0 KDAFMO Cc1noc(C)c1S(=O)(=O)NC[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071318171 562718389 /nfs/dbraw/zinc/71/83/89/562718389.db2.gz VWAPTRBPESSVKG-WZONZLPQSA-N 1 1 505.645 1.173 1 0 in-vivo KDAFMO Cc1ccccc1S(=O)(=O)NC[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3ncnc(N)c3C3CC3)C2)C1 ZINC000071329318 562718869 /nfs/dbraw/zinc/71/88/69/562718869.db2.gz DLRCBNSETSYSCB-CJFMBICVSA-N 1 1 500.669 1.876 1 0 KDAFMO Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(C[NH+]4CCOCC4)ccc32)cc1 ZINC000071333437 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C[N@@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000087613174 562753467 /nfs/dbraw/zinc/75/34/67/562753467.db2.gz DHTNDMXCZIAPMX-ZDXOVATRSA-N 1 1 512.615 1.469 1 0 in-vitro KDAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C(=O)NCCNC(=O)NCC[N@H+]2CCc4ccccc4C2)nc3NCC(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1O ZINC000095535767 562753831 /nfs/dbraw/zinc/75/38/31/562753831.db2.gz QKZQMCZZTALODW-GTNDRLPTSA-N 1 1 776.899 1.913 1 0 KDAFMO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C2N=NC(=S)O2)c1 ZINC000095538476 562754804 /nfs/dbraw/zinc/75/48/04/562754804.db2.gz DSGJCZLFIYZHCK-JONZOVCNSA-N 1 1 804.927 1.892 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095545478 562758105 /nfs/dbraw/zinc/75/81/05/562758105.db2.gz NPVNOTIZHSHLKZ-YRCZKMHPSA-N 1 1 818.361 1.122 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095545486 562758130 /nfs/dbraw/zinc/75/81/30/562758130.db2.gz AUPOJQYWSLXSAP-CUPIEXAXSA-N 1 1 796.333 1.503 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000095546305 562758447 /nfs/dbraw/zinc/75/84/47/562758447.db2.gz XCAAQMRCLAUNPI-FKQNQIITSA-N 1 1 752.910 1.554 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000095546305 562758446 /nfs/dbraw/zinc/75/84/46/562758446.db2.gz XCAAQMRCLAUNPI-FKQNQIITSA-N 1 1 752.910 1.554 1 0 KDAFMO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000095548650 562759352 /nfs/dbraw/zinc/75/93/52/562759352.db2.gz JMMBTKXOEDSJLM-ZMXRKGGISA-N 1 1 812.929 1.658 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000095548682 562759337 /nfs/dbraw/zinc/75/93/37/562759337.db2.gz XCAAQMRCLAUNPI-OXJYUAFTSA-N 1 1 752.910 1.554 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000095548682 562759336 /nfs/dbraw/zinc/75/93/36/562759336.db2.gz XCAAQMRCLAUNPI-OXJYUAFTSA-N 1 1 752.910 1.554 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095549042 562759689 /nfs/dbraw/zinc/75/96/89/562759689.db2.gz CHNMWUKSZIMHIX-KFIZHRIMSA-N 1 1 789.942 1.630 1 0 KDAFMO CCOCCNc1nc(N[C@@H]2C[C@H](C(O)(COC)COC)[C@@H](O)[C@H]2O)c(-c2nc3c(ccnc3C)s2)c(C)[nH+]1 ZINC000095556397 562761767 /nfs/dbraw/zinc/76/17/67/562761767.db2.gz XONZVJBHKHBKGQ-DVRVPYBTSA-N 1 1 562.693 1.760 1 0 KDAFMO CC(C)[C@H](NC(=O)[C@H]([NH2+]Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H]1NC(=O)NC1=O)C(C)(C)C)C(=O)NCc1ccccc1 ZINC000095558054 562762318 /nfs/dbraw/zinc/76/23/18/562762318.db2.gz GDTZYVOLMLPULF-IOSIPAJPSA-N 1 1 755.917 1.819 1 0 KDAFMO CC(C)[C@H](NC(=O)[C@H]([NH2+]Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H]1NC(=O)NC1=O)C(C)(C)C)C(=O)NCc1ccccc1 ZINC000095558055 562762341 /nfs/dbraw/zinc/76/23/41/562762341.db2.gz GDTZYVOLMLPULF-UTPQNRESSA-N 1 1 755.917 1.819 1 0 KDAFMO CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)CCOC(=O)[C@@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095559736 562762837 /nfs/dbraw/zinc/76/28/37/562762837.db2.gz ZMTGCIRJJXOERC-SXUWDHNRSA-N 1 1 544.730 1.556 1 0 KDAFMO CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)C[N@@H+](C)CCOC(=O)C(C)=C([O-])[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095559736 562762836 /nfs/dbraw/zinc/76/28/36/562762836.db2.gz ZMTGCIRJJXOERC-SXUWDHNRSA-N 1 1 544.730 1.556 1 0 KDAFMO CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)CN(C)CCOC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095559737 562762875 /nfs/dbraw/zinc/76/28/75/562762875.db2.gz ZMTGCIRJJXOERC-PPUYHPBHSA-N 1 1 544.730 1.556 1 0 KDAFMO CO[C@]1(C)C[C@@H](C)[C@H](O)[C@H](C)C[N@@H+](C)CCOC(=O)C(C)=C([O-])[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O ZINC000095559737 562762874 /nfs/dbraw/zinc/76/28/74/562762874.db2.gz ZMTGCIRJJXOERC-PPUYHPBHSA-N 1 1 544.730 1.556 1 0 KDAFMO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2OC(=O)O[C@@]21C ZINC000095564358 562764251 /nfs/dbraw/zinc/76/42/51/562764251.db2.gz ZRNGEZBIUYKYOG-DAXAJXKBSA-N 1 1 629.744 1.876 1 0 KDAFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O ZINC000095567357 562765766 /nfs/dbraw/zinc/76/57/66/562765766.db2.gz XAIKITABNJLTPO-UDCNLSRBSA-N 1 1 565.631 1.322 1 0 KDAFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O ZINC000095568913 562767042 /nfs/dbraw/zinc/76/70/42/562767042.db2.gz XAIKITABNJLTPO-MVYHEMRASA-N 1 1 565.631 1.322 1 0 KDAFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O ZINC000095569612 562767538 /nfs/dbraw/zinc/76/75/38/562767538.db2.gz XAIKITABNJLTPO-GNBJCERTSA-N 1 1 565.631 1.322 1 0 KDAFMO CCCC[C@H](OC(=O)CN1CC[NH+](C)CC1)c1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12 ZINC000095584243 562773227 /nfs/dbraw/zinc/77/32/27/562773227.db2.gz KDEBVZFYMJWIMC-BRUFLCKMSA-N 1 1 521.567 1.608 1 0 KDAFMO CCCC[C@H](OC(=O)CN1CC[NH+](C)CC1)c1ccccc1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-] ZINC000095585738 562773699 /nfs/dbraw/zinc/77/36/99/562773699.db2.gz KDEBVZFYMJWIMC-OJKLRCKNSA-N 1 1 521.567 1.608 1 0 KDAFMO C[NH2+]CCCCNC(=O)c1ccn(-c2[nH]cnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)cnc2-3)n1 ZINC000095597073 562777143 /nfs/dbraw/zinc/77/71/43/562777143.db2.gz MMVUADGCCPNRDW-UHFFFAOYSA-N 1 1 557.615 1.040 1 0 KDAFMO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCCCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095606898 562782505 /nfs/dbraw/zinc/78/25/05/562782505.db2.gz KYHILABVVZODQF-GZXHTMMISA-N 1 1 767.936 1.592 1 0 KDAFMO CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CC[NH2+]CN2C1=O ZINC000095609918 562784085 /nfs/dbraw/zinc/78/40/85/562784085.db2.gz HTIWTPWTPBGFAS-ANFHIVLNSA-N 1 1 741.934 1.848 1 0 KDAFMO C[NH+](C)CCNC(=O)Cn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095610019 562784141 /nfs/dbraw/zinc/78/41/41/562784141.db2.gz NOZQEEVAGHWFNT-ORYMTKCHSA-N 1 1 784.001 1.846 1 0 KDAFMO COc1ccc(C[NH2+][C@@H](C(=O)N[C@@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CSc2nnn(C)n2)C(C)(C)C)cc1 ZINC000095610066 562784202 /nfs/dbraw/zinc/78/42/02/562784202.db2.gz NHWNXKDOKRJFCA-GBBYZUMQSA-N 1 1 744.919 1.863 1 0 KDAFMO COc1ccc(C[NH2+][C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CSc2nnn(C)n2)C(C)(C)C)cc1 ZINC000095610067 562784175 /nfs/dbraw/zinc/78/41/75/562784175.db2.gz NHWNXKDOKRJFCA-UXTFQPEXSA-N 1 1 744.919 1.863 1 0 KDAFMO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCCCCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000095612943 562785927 /nfs/dbraw/zinc/78/59/27/562785927.db2.gz YQBUXOUSHPXETO-LDLFXXLYSA-N 1 1 753.909 1.202 1 0 in-vivo KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095613630 562786397 /nfs/dbraw/zinc/78/63/97/562786397.db2.gz PPISUPSPKCHLKT-CUPIEXAXSA-N 1 1 812.332 1.339 1 0 KDAFMO CC(C)C[C@@H](CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095614403 562786559 /nfs/dbraw/zinc/78/65/59/562786559.db2.gz VYIZXMBSMMAZPF-DATVRVMLSA-N 1 1 788.947 1.435 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095614539 562786681 /nfs/dbraw/zinc/78/66/81/562786681.db2.gz CHNMWUKSZIMHIX-ZYADHFCISA-N 1 1 789.942 1.630 1 0 KDAFMO CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2C[NH2+]CCN2C(=O)[C@H]2CCCCN2C1=O ZINC000095614617 562786780 /nfs/dbraw/zinc/78/67/80/562786780.db2.gz XPKURONBKQLLCO-NNEDNOOKSA-N 1 1 780.971 1.982 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095614758 562786858 /nfs/dbraw/zinc/78/68/58/562786858.db2.gz ZJRYSELENYTFKR-BBACVFHCSA-N 1 1 775.915 1.239 1 0 KDAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095615256 562787199 /nfs/dbraw/zinc/78/71/99/562787199.db2.gz IAXQJICNQNNYCU-KFIZHRIMSA-N 1 1 775.915 1.217 1 0 KDAFMO CC[N@H+]1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@@H](OC)[C@]34[C@H]1[C@H](C[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC ZINC000095909305 565174591 /nfs/dbraw/zinc/17/45/91/565174591.db2.gz XPJJEBWSRBGFIH-RFLVLECHSA-N 1 1 600.709 1.337 1 0 biogenic,in-vitro KDAFMO CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]34[C@@H]1[N@@H+](CC)C[C@]2(COC)CC[C@@H]4OC ZINC000095911657 560058001 /nfs/dbraw/zinc/05/80/01/560058001.db2.gz CKXXSHYXJATMHS-ZBMCLEFTSA-N 1 1 551.721 1.868 1 0 biogenic,in-vitro KDAFMO CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000095912411 560057150 /nfs/dbraw/zinc/05/71/50/560057150.db2.gz FFDYDKWAVLMXDR-HJQBREAZSA-N 1 1 572.699 1.064 1 0 biogenic,in-vitro KDAFMO COc1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000095913508 560056746 /nfs/dbraw/zinc/05/67/46/560056746.db2.gz HAWPTRHHUNNNJJ-SCLNKJEXSA-N 1 1 521.607 1.165 1 0 biogenic,in-vitro KDAFMO CC[N@H+]1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@](O)(C[C@@H]32)[C@@H]14 ZINC000095914622 565186625 /nfs/dbraw/zinc/18/66/25/565186625.db2.gz XTSVKUJYTUPYRJ-PSHUJUHQSA-N 1 1 600.709 1.337 1 0 biogenic,in-vitro KDAFMO CC[N@H+]1C[C@]2(OC(=O)c3ccc(NC(C)=O)cc3)CC[C@@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@](O)(C[C@@H]32)[C@@H]14 ZINC000095914777 565186982 /nfs/dbraw/zinc/18/69/82/565186982.db2.gz DFXJENUBPCHLQQ-IDYSROOPSA-N 1 1 600.709 1.337 1 0 biogenic,in-vitro KDAFMO CC[N@H+]1C[C@]2(OC(=O)c3ccc(NC(C)=O)cc3)CC[C@@H](OC)[C@@]34[C@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@](O)(C[C@@H]32)[C@@H]14 ZINC000095914778 565187004 /nfs/dbraw/zinc/18/70/04/565187004.db2.gz DFXJENUBPCHLQQ-RGFZNSPESA-N 1 1 600.709 1.337 1 0 biogenic,in-vitro KDAFMO CC(C)[C@H](O)[C@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)[NH+](C)C)[C@H](C(C)C)Oc2ccc(cc2)CCNC1=O ZINC000095915034 560055201 /nfs/dbraw/zinc/05/52/01/560055201.db2.gz XGLGTXRJAGRTRE-QXLMEFJZSA-N 1 1 552.716 1.922 1 0 biogenic,in-vitro KDAFMO CC[N@H+]1C[C@]2(C)C=C[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@H]2[C@H]2C[C@@H](OC)[C@H]5C[C@]3(O)[C@@H]2[C@H]5OC)[C@@H]14 ZINC000095918685 560055163 /nfs/dbraw/zinc/05/51/63/560055163.db2.gz PSGYJADNMOBIKR-DIHHETHXSA-N 1 1 519.635 1.372 1 0 biogenic,in-vitro KDAFMO C/C=C(/C)C(=O)O[C@@H]1[C@H]2[C@@H](C[N@H+]3C[C@@H](C)CC[C@@H]3[C@@]2(C)O)[C@@H]2C[C@]34OC(=O)[C@]5(O)CC[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(O)[C@H]1O ZINC000095919491 560054362 /nfs/dbraw/zinc/05/43/62/560054362.db2.gz IYZYKWQSJTULSG-XKALUGSOSA-N 1 1 573.727 1.940 1 0 biogenic,in-vitro KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000096178609 562792716 /nfs/dbraw/zinc/79/27/16/562792716.db2.gz HQSYJTSMBLPORS-BBBVZJOMSA-N 1 1 799.970 1.714 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000096178609 562792715 /nfs/dbraw/zinc/79/27/15/562792715.db2.gz HQSYJTSMBLPORS-BBBVZJOMSA-N 1 1 799.970 1.714 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000096178610 562792696 /nfs/dbraw/zinc/79/26/96/562792696.db2.gz HQSYJTSMBLPORS-YRHIPDAASA-N 1 1 799.970 1.714 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC ZINC000096178610 562792695 /nfs/dbraw/zinc/79/26/95/562792695.db2.gz HQSYJTSMBLPORS-YRHIPDAASA-N 1 1 799.970 1.714 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000096178618 562792750 /nfs/dbraw/zinc/79/27/50/562792750.db2.gz XCAAQMRCLAUNPI-QDUQFMLPSA-N 1 1 752.910 1.554 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000096178618 562792749 /nfs/dbraw/zinc/79/27/49/562792749.db2.gz XCAAQMRCLAUNPI-QDUQFMLPSA-N 1 1 752.910 1.554 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000096178619 562792747 /nfs/dbraw/zinc/79/27/47/562792747.db2.gz UOQROKVTYGNUDX-IZZSEZEHSA-N 1 1 773.932 1.606 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000096178619 562792746 /nfs/dbraw/zinc/79/27/46/562792746.db2.gz UOQROKVTYGNUDX-IZZSEZEHSA-N 1 1 773.932 1.606 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000096178620 562792744 /nfs/dbraw/zinc/79/27/44/562792744.db2.gz UOQROKVTYGNUDX-RZEWQLHKSA-N 1 1 773.932 1.606 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000096178620 562792743 /nfs/dbraw/zinc/79/27/43/562792743.db2.gz UOQROKVTYGNUDX-RZEWQLHKSA-N 1 1 773.932 1.606 1 0 KDAFMO CCCC[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000096915686 562801090 /nfs/dbraw/zinc/80/10/90/562801090.db2.gz CPCGRTFWMILHOU-FKWFRFQNSA-N 1 1 630.794 1.345 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O ZINC000096915711 562801062 /nfs/dbraw/zinc/80/10/62/562801062.db2.gz UINQANFHXMGRIV-KNYYLJOQSA-N 1 1 703.848 1.879 1 0 KDAFMO CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000096916110 562801148 /nfs/dbraw/zinc/80/11/48/562801148.db2.gz GWPRIRXNLBBAHL-YTFADBMMSA-N 1 1 630.794 1.201 1 0 KDAFMO CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)[N-]C2=O)cc1)C(N)=O ZINC000096937970 562804402 /nfs/dbraw/zinc/80/44/02/562804402.db2.gz YLOATFZILXAHOV-MBVSDOOSSA-N 1 1 661.855 1.151 1 0 KDAFMO CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1cccc(C=C2SC(=S)[N-]C2=O)c1)C(N)=O ZINC000096938347 562804484 /nfs/dbraw/zinc/80/44/84/562804484.db2.gz ZVIAKTONZWYSON-MBVSDOOSSA-N 1 1 661.855 1.151 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000096941687 562805001 /nfs/dbraw/zinc/80/50/01/562805001.db2.gz CGVRVIAPYFDFJZ-YDPTYEFTSA-N 1 1 642.801 1.659 1 0 KDAFMO CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C[C@@H](O)CN(C)S(C)(=O)=O)c1=O ZINC000100374472 562806923 /nfs/dbraw/zinc/80/69/23/562806923.db2.gz HXLOHDZQBKCUCR-WOZUAGRISA-N 1 1 504.653 1.560 1 0 investigational KDAFMO COC(=O)C1(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@@H](O6)C2=O)CCCC1 ZINC000100628172 562807178 /nfs/dbraw/zinc/80/71/78/562807178.db2.gz WKHWASYAMPTDBQ-TUFAMUHWSA-N 1 1 510.587 1.980 1 0 KDAFMO C/C=C(\C)C(=O)O[C@@H]1C[N@H+]2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000100773232 574418590 /nfs/dbraw/zinc/41/85/90/574418590.db2.gz JGNHECWVLJXCSV-FAEOCBRGSA-N 1 1 531.602 1.422 1 0 endogenous,in-man KDAFMO C/C=C(\C)C(=O)O[C@H]1C[N@H+]2CCC[C@@H]2[C@@H]1COC(=O)/C=C/c1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000100773234 574418588 /nfs/dbraw/zinc/41/85/88/574418588.db2.gz JGNHECWVLJXCSV-NFVCEGJPSA-N 1 1 531.602 1.422 1 0 endogenous,in-man KDAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)C1C(=O)OCC ZINC000101475656 562810896 /nfs/dbraw/zinc/81/08/96/562810896.db2.gz CPMZJHMJLBKLJD-KDWYQEDNSA-N 1 1 500.570 1.299 1 0 KDAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)C1C(=O)OCC ZINC000101475659 562810921 /nfs/dbraw/zinc/81/09/21/562810921.db2.gz CPMZJHMJLBKLJD-LSSGJWBRSA-N 1 1 500.570 1.299 1 0 KDAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)C1C(=O)OCC ZINC000101475664 562810907 /nfs/dbraw/zinc/81/09/07/562810907.db2.gz CPMZJHMJLBKLJD-PPFJXDSFSA-N 1 1 500.570 1.299 1 0 KDAFMO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C(=O)OCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)C1C(=O)OCC ZINC000101475666 562810923 /nfs/dbraw/zinc/81/09/23/562810923.db2.gz CPMZJHMJLBKLJD-HCNIQHPUSA-N 1 1 500.570 1.299 1 0 KDAFMO C=C1[NH2+]C(=C)C(C(=O)OC)C(C(=O)OCC(=O)N([C@@H](C)CC)[C@@H]2CCS(=O)(=O)C2)C1C(=O)OC ZINC000101476735 562810893 /nfs/dbraw/zinc/81/08/93/562810893.db2.gz KOKZVDDXZIBPED-CDEOHQIHSA-N 1 1 500.570 1.298 1 0 KDAFMO C=C1[NH2+]C(=C)C(C(=O)OC)C(C(=O)OCC(=O)N([C@@H](C)CC)[C@H]2CCS(=O)(=O)C2)C1C(=O)OC ZINC000101476741 562810915 /nfs/dbraw/zinc/81/09/15/562810915.db2.gz KOKZVDDXZIBPED-ZWNUZVHXSA-N 1 1 500.570 1.298 1 0 KDAFMO CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C[C@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000101514820 562811236 /nfs/dbraw/zinc/81/12/36/562811236.db2.gz VFMYMJOHTZZBTL-CIAFKFPVSA-N 1 1 532.711 1.281 1 0 KDAFMO CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21 ZINC000101514822 562811228 /nfs/dbraw/zinc/81/12/28/562811228.db2.gz VFMYMJOHTZZBTL-LRSLUSHPSA-N 1 1 532.711 1.281 1 0 KDAFMO 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CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6C(=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000169291691 562851940 /nfs/dbraw/zinc/85/19/40/562851940.db2.gz VBFGMIUWGBSAGV-VOYSRZSHSA-N 1 1 666.768 1.589 1 0 KDAFMO C=C1[NH2+]C(=C)C(C(=O)OC)C(C(=O)OCC(=O)N([C@@H](C)CC)[C@@H]2CCS(=O)(=O)C2)C1C(=O)OC ZINC000169300392 562852780 /nfs/dbraw/zinc/85/27/80/562852780.db2.gz KOKZVDDXZIBPED-ANCHQHALSA-N 1 1 500.570 1.298 1 0 KDAFMO Cc1cccc(C(C)C)c1C[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000169310033 562854635 /nfs/dbraw/zinc/85/46/35/562854635.db2.gz FWBKKQMWKRKOEQ-JVVMDBNWSA-N 1 1 696.894 1.485 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cccc2ccccc21)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000169310037 562854644 /nfs/dbraw/zinc/85/46/44/562854644.db2.gz XOKJUHKHJMOTKH-JVVMDBNWSA-N 1 1 690.846 1.206 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000169310038 562854648 /nfs/dbraw/zinc/85/46/48/562854648.db2.gz ZVUDQBLUCSEYMI-JVVMDBNWSA-N 1 1 690.846 1.206 1 0 KDAFMO C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CC[NH+](CCOCCOCCOCCOC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)nc2OC)n1 ZINC000169312698 562855418 /nfs/dbraw/zinc/85/54/18/562855418.db2.gz IUFORQJMSLNIRD-MOMDTQCHSA-N 1 1 820.996 1.583 1 0 KDAFMO C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CC[NH+](C)CC3)nc2OCCOCCOCCOCCOC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)n1 ZINC000169312700 562855424 /nfs/dbraw/zinc/85/54/24/562855424.db2.gz PDXXUABTYPILEG-MOMDTQCHSA-N 1 1 820.996 1.583 1 0 KDAFMO CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C[N@@H+](C)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000169327302 562858084 /nfs/dbraw/zinc/85/80/84/562858084.db2.gz BNCWXZLEYYCTCC-COWFYMLESA-N 1 1 602.810 1.838 1 0 KDAFMO CC(=O)OCOC(=O)C1=C(CSc2nnc(C)s2)CS[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N12 ZINC000169330179 562858654 /nfs/dbraw/zinc/85/86/54/562858654.db2.gz LVJRNOGKOIVTOS-JXXFODFXSA-N 1 1 549.656 1.356 1 0 KDAFMO NC(=[NH2+])NCCC[C@H](NC(=O)c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1)C(N)=O ZINC000169350653 562862850 /nfs/dbraw/zinc/86/28/50/562862850.db2.gz WGPYAUIDGHZNCV-BHBSRLOASA-N 1 1 664.771 1.732 1 0 KDAFMO CC[N@H+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14 ZINC000169368512 562864615 /nfs/dbraw/zinc/86/46/15/562864615.db2.gz GFWYSOWSJXKFFQ-WBLXQRKYSA-N 1 1 668.784 1.381 1 0 KDAFMO O=C(NCCOc1ccccc1)[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000169694453 562865259 /nfs/dbraw/zinc/86/52/59/562865259.db2.gz VWXPCRAFSSKJNE-LKAHNZHJSA-N 1 1 504.583 1.947 1 0 KDAFMO 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CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)[N@@H+](C)CCN(C)CCN1C[C@H](Cc2ccc(O)cc2)N(C)C(=O)C1=O ZINC000299827662 562884185 /nfs/dbraw/zinc/88/41/85/562884185.db2.gz GWTIDZRIQLPICL-DTXPUJKBSA-N 1 1 634.822 1.452 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH3+])C(=O)NCc1ccccn1 ZINC000299829387 562884846 /nfs/dbraw/zinc/88/48/46/562884846.db2.gz UBSOHDSAEHUAAU-HDRMQKCRSA-N 1 1 684.883 1.087 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH3+])C(=O)NCc1ccccn1 ZINC000299829388 562884864 /nfs/dbraw/zinc/88/48/64/562884864.db2.gz UBSOHDSAEHUAAU-KGLZBPRHSA-N 1 1 684.883 1.087 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH3+])C(=O)NCc1ccccn1 ZINC000299829390 562884875 /nfs/dbraw/zinc/88/48/75/562884875.db2.gz UBSOHDSAEHUAAU-WYWZZSGGSA-N 1 1 684.883 1.087 1 0 KDAFMO CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH3+])C(=O)NCc1ccccn1 ZINC000299829391 562884854 /nfs/dbraw/zinc/88/48/54/562884854.db2.gz UBSOHDSAEHUAAU-ZRHNEAHTSA-N 1 1 684.883 1.087 1 0 KDAFMO CC[NH2+][C@H](C(=O)N[C@H](C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1 ZINC000299831204 562885475 /nfs/dbraw/zinc/88/54/75/562885475.db2.gz IZDGDSURTWKPSK-HKBUGEINSA-N 1 1 535.494 1.966 1 0 KDAFMO [NH3+][C@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3NCc2cccc(Cl)c2)[C@@H](O)[C@@H]1O)C(=O)[O-] ZINC000299838578 562887889 /nfs/dbraw/zinc/88/78/89/562887889.db2.gz VJYRQEMKNMFCEL-DKLJTFSYSA-N 1 1 508.000 1.851 1 0 KDAFMO [NH3+][C@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3NCc2cccc(Cl)c2)[C@H](O)[C@@H]1O)C(=O)[O-] ZINC000299838580 562887895 /nfs/dbraw/zinc/88/78/95/562887895.db2.gz VJYRQEMKNMFCEL-PDOZGGDVSA-N 1 1 508.000 1.851 1 0 KDAFMO [NH3+][C@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3NCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)C(=O)[O-] ZINC000299838582 562887871 /nfs/dbraw/zinc/88/78/71/562887871.db2.gz VJYRQEMKNMFCEL-YXZMJPADSA-N 1 1 508.000 1.851 1 0 KDAFMO [NH3+][C@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3NCc2cccc(Cl)c2)[C@H](O)[C@H]1O)C(=O)[O-] ZINC000299838584 562887898 /nfs/dbraw/zinc/88/78/98/562887898.db2.gz VJYRQEMKNMFCEL-ZIKOTGLESA-N 1 1 508.000 1.851 1 0 KDAFMO CO[C@@H]1[C@]2(O)C[C@H]3[C@]45[C@@H]6C[C@@H]([C@H]4[N@@H+](C)C[C@]6(CC(=O)c4ccccc4NC(C)=O)CC[C@@H]5OC)[C@@](O)(C[C@H]2OC)[C@@]13O ZINC000299844970 562889405 /nfs/dbraw/zinc/88/94/05/562889405.db2.gz APSFXRUTRLTKQA-DYHRTXHISA-N 1 1 584.710 1.610 1 0 KDAFMO CO[C@@H]1[C@]2(O)C[C@H]3[C@]45[C@@H]6C[C@@H]([C@H]4[N@@H+](C)C[C@]6(CC(=O)c4ccccc4NC(C)=O)CC[C@H]5OC)[C@@](O)(C[C@H]2OC)[C@@]13O ZINC000299844971 562889410 /nfs/dbraw/zinc/88/94/10/562889410.db2.gz APSFXRUTRLTKQA-HHPPOFPTSA-N 1 1 584.710 1.610 1 0 KDAFMO CO[C@H]1[C@]2(O)C[C@H]3[C@]45[C@@H]6C[C@@H]([C@H]4[N@@H+](C)C[C@]6(CC(=O)c4ccccc4NC(C)=O)CC[C@@H]5OC)[C@@](O)(C[C@H]2OC)[C@]31O ZINC000299844972 562889418 /nfs/dbraw/zinc/88/94/18/562889418.db2.gz APSFXRUTRLTKQA-VRSSBPQXSA-N 1 1 584.710 1.610 1 0 KDAFMO CO[C@H]1[C@]2(O)C[C@H]3[C@]45[C@@H]6C[C@@H]([C@H]4[N@@H+](C)C[C@]6(CC(=O)c4ccccc4NC(C)=O)CC[C@H]5OC)[C@@](O)(C[C@H]2OC)[C@]31O ZINC000299844973 562889413 /nfs/dbraw/zinc/88/94/13/562889413.db2.gz APSFXRUTRLTKQA-YBUNABJOSA-N 1 1 584.710 1.610 1 0 KDAFMO O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC([NH2+]Cc3nc4c(cc3F)OCC(=O)N4)(CC1)CO2 ZINC000299850684 562890665 /nfs/dbraw/zinc/89/06/65/562890665.db2.gz CRVMBWWDFXVBAI-WNMGUVTHSA-N 1 1 525.512 1.864 1 0 KDAFMO O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CC12CCC([NH2+]Cc3ncc4c(n3)NC(=O)CO4)(CC1)CO2 ZINC000299850930 562890688 /nfs/dbraw/zinc/89/06/88/562890688.db2.gz DEFKYEGQWFDOHF-STEQJIOHSA-N 1 1 508.510 1.119 1 0 KDAFMO CCN(CC)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C ZINC000299856409 562891961 /nfs/dbraw/zinc/89/19/61/562891961.db2.gz BUECTLKWYDAFQV-IIZANFQQSA-N 1 1 692.874 1.814 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2ccccc2)C1=O ZINC000299858606 562892511 /nfs/dbraw/zinc/89/25/11/562892511.db2.gz DXDAOPRJHIBOSF-QAXCHELISA-N 1 1 684.842 1.355 1 0 KDAFMO COc1cc(C(N)=O)cc(-c2nc3cc(OCC(=O)N4CC[NH+](C)CC4)c(OC)cc3c(N3CCOCC3)n2)c1 ZINC000299859132 562892584 /nfs/dbraw/zinc/89/25/84/562892584.db2.gz HNXTWZIYKHNWES-UHFFFAOYSA-N 1 1 550.616 1.402 1 0 KDAFMO CCN(CC)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C ZINC000299859453 562892765 /nfs/dbraw/zinc/89/27/65/562892765.db2.gz FSYVJQSCASNVCA-IIZANFQQSA-N 1 1 674.884 1.675 1 0 KDAFMO CCN(CC)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C ZINC000299861465 562893356 /nfs/dbraw/zinc/89/33/56/562893356.db2.gz IGNUCXCFODRZGB-ZIUUJSQJSA-N 1 1 658.841 1.135 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O ZINC000299862451 562893566 /nfs/dbraw/zinc/89/35/66/562893566.db2.gz JREBGRHWCUPUKA-DSPMFFIESA-N 1 1 698.869 1.745 1 0 KDAFMO CCN(CC)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])COC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C ZINC000299863042 562893780 /nfs/dbraw/zinc/89/37/80/562893780.db2.gz KLCOQPJQOMWJDH-QKUYTOGTSA-N 1 1 704.910 1.684 1 0 KDAFMO CCN(CC)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C ZINC000299863833 562893952 /nfs/dbraw/zinc/89/39/52/562893952.db2.gz LQILSXPIDJRLJK-ZIUUJSQJSA-N 1 1 676.831 1.275 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1ccccc1 ZINC000299865911 562894544 /nfs/dbraw/zinc/89/45/44/562894544.db2.gz OHVOJDRKZAWKAU-CPCREDONSA-N 1 1 686.858 1.471 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1ccccc1 ZINC000299865912 562894535 /nfs/dbraw/zinc/89/45/35/562894535.db2.gz OHVOJDRKZAWKAU-DCMFLLSESA-N 1 1 686.858 1.471 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1ccccc1 ZINC000299865913 562894570 /nfs/dbraw/zinc/89/45/70/562894570.db2.gz OHVOJDRKZAWKAU-OWHBQTKESA-N 1 1 686.858 1.471 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1ccccc1 ZINC000299865914 562894553 /nfs/dbraw/zinc/89/45/53/562894553.db2.gz OHVOJDRKZAWKAU-QAXCHELISA-N 1 1 686.858 1.471 1 0 KDAFMO CCN(CC)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C ZINC000299868435 562895078 /nfs/dbraw/zinc/89/50/78/562895078.db2.gz RIONLOFNCHTAMF-IIZANFQQSA-N 1 1 688.867 1.144 1 0 KDAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O ZINC000299869166 562895291 /nfs/dbraw/zinc/89/52/91/562895291.db2.gz UCCJAMQRFDRLBW-YPKYBTACSA-N 1 1 670.815 1.013 1 0 KDAFMO CCN(CC)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C ZINC000299870448 562895471 /nfs/dbraw/zinc/89/54/71/562895471.db2.gz WHCJMOUDQHNAFI-ZIUUJSQJSA-N 1 1 693.286 1.789 1 0 KDAFMO CCN(CC)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C ZINC000299871392 562895701 /nfs/dbraw/zinc/89/57/01/562895701.db2.gz YJGNWSYDXOZQKI-ZIUUJSQJSA-N 1 1 737.737 1.898 1 0 KDAFMO COc1ccc2ncc(F)c(C[C@H](O)[C@@H]3CC[C@@H]([NH2+]Cc4nc5c(cc4F)OCC(=O)N5)CO3)c2n1 ZINC000473094087 562897801 /nfs/dbraw/zinc/89/78/01/562897801.db2.gz VTNOSRSUFIHNJO-HQOQDVMHSA-N 1 1 501.490 1.883 1 0 KDAFMO COc1ccc2ncc(F)c(C[C@H](O)[C@@H]3CC[C@H]([NH2+]Cc4nc5c(cc4F)OCC(=O)N5)CO3)c2n1 ZINC000473094096 562897815 /nfs/dbraw/zinc/89/78/15/562897815.db2.gz VTNOSRSUFIHNJO-NXXSPTCGSA-N 1 1 501.490 1.883 1 0 KDAFMO COc1ccc2ncc(F)c(C[C@H](O)[C@H]3CC[C@H]([NH2+]Cc4nc5c(cc4F)OCC(=O)N5)CO3)c2n1 ZINC000473094098 562897829 /nfs/dbraw/zinc/89/78/29/562897829.db2.gz VTNOSRSUFIHNJO-YXKWSERDSA-N 1 1 501.490 1.883 1 0 KDAFMO COc1ccc2ncc(F)c(C[C@H](O)[C@H]3CC[C@@H]([NH2+]Cc4nc5c(cc4F)OCC(=O)N5)CO3)c2n1 ZINC000473094100 562897826 /nfs/dbraw/zinc/89/78/26/562897826.db2.gz VTNOSRSUFIHNJO-ZUSMLRIVSA-N 1 1 501.490 1.883 1 0 KDAFMO COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CN3CCN(CCCN5CC[NH2+]CC5)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000473099569 562898023 /nfs/dbraw/zinc/89/80/23/562898023.db2.gz GRLCXUMXOFMFDC-YZCUKXFTSA-N 1 1 651.761 1.143 1 0 KDAFMO O=C(c1nn([C@@H]2CC[N@@H+](C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000473210110 562903797 /nfs/dbraw/zinc/90/37/97/562903797.db2.gz DFESDZGEOSBXMQ-IAGOWNOFSA-N 1 1 504.584 1.732 1 0 KDAFMO O=C(c1nn([C@H]2CC[N@@H+](C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1 ZINC000473210122 562903789 /nfs/dbraw/zinc/90/37/89/562903789.db2.gz DFESDZGEOSBXMQ-SJORKVTESA-N 1 1 504.584 1.732 1 0 KDAFMO O=C(c1nn([C@H]2CCC[N@@H+](C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000473210239 562903832 /nfs/dbraw/zinc/90/38/32/562903832.db2.gz QPTYEYDIOWOEAT-MOPGFXCFSA-N 1 1 500.621 1.983 1 0 KDAFMO O=C(c1nn([C@@H]2CCC[N@@H+](C[C@H]3CCOC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000473210240 562903785 /nfs/dbraw/zinc/90/37/85/562903785.db2.gz QPTYEYDIOWOEAT-RTBURBONSA-N 1 1 500.621 1.983 1 0 KDAFMO C[C@H]1CC[C@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@@]2(C)O ZINC000653723880 562908957 /nfs/dbraw/zinc/90/89/57/562908957.db2.gz DHQFYEJMFMYGCV-NMDIPQQOSA-N 1 1 591.786 1.711 1 0 KDAFMO CO[NH+]=C(N)NCCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](C=CS(=O)(=O)c1ccccc1)CCc1ccccc1 ZINC000653726609 562909190 /nfs/dbraw/zinc/90/91/90/562909190.db2.gz WBDIQCZIJLNLQL-GTBTXRJPSA-N 1 1 613.785 1.873 1 0 KDAFMO CO[NH+]=C(N)NCCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](C=CS(=O)(=O)c1ccccn1)CCc1ccccc1 ZINC000653726625 562909229 /nfs/dbraw/zinc/90/92/29/562909229.db2.gz XLEWMVFPHVWAGF-JEDGLQCNSA-N 1 1 614.773 1.268 1 0 KDAFMO CN1CCN(C(=O)N[C@@H](CCCO[NH+]=C(N)N)C(=O)N[C@H](C=CS(=O)(=O)c2ccccn2)CCc2ccccc2)CC1 ZINC000653735537 562909605 /nfs/dbraw/zinc/90/96/05/562909605.db2.gz HDXJTIZAGJGDNQ-JGFKBXGXSA-N 1 1 600.746 1.007 1 0 KDAFMO C[NH+]1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@H](C=CS(=O)(=O)c2ccccn2)CCc2ccccc2)CC1 ZINC000653735537 562909604 /nfs/dbraw/zinc/90/96/04/562909604.db2.gz HDXJTIZAGJGDNQ-JGFKBXGXSA-N 1 1 600.746 1.007 1 0 KDAFMO C[NH+]1CCN(C(=O)N[C@@H](CCON=C(N)N)C(=O)N[C@H](C=CS(=O)(=O)c2ccccc2)CCc2ccccc2)CC1 ZINC000653735546 562909671 /nfs/dbraw/zinc/90/96/71/562909671.db2.gz KGHNEZBXADMWRS-BULGVLKTSA-N 1 1 585.731 1.222 1 0 KDAFMO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N2Cc3ccccc3C[C@H]2C(=O)N1 ZINC000653795177 562912983 /nfs/dbraw/zinc/91/29/83/562912983.db2.gz VGUHGLNGZHTTHJ-JVVMDBNWSA-N 1 1 627.742 1.476 1 0 KDAFMO [NH2+]=C([N-]C(=O)NCC[NH3+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1 ZINC000653799680 562913344 /nfs/dbraw/zinc/91/33/44/562913344.db2.gz OEMPVNGCQGNKCJ-RUZDIDTESA-N 1 1 559.671 1.888 1 0 KDAFMO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N2Cc3cc(O)ccc3C[C@H]2C(=O)N1 ZINC000653803773 562913550 /nfs/dbraw/zinc/91/35/50/562913550.db2.gz WPLSZWJDKOAMGW-JVVMDBNWSA-N 1 1 643.741 1.182 1 0 KDAFMO CCc1cc(-c2noc(-c3cc(C)c(C[N@@H+](C)CCO)s3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO ZINC000653856811 562915750 /nfs/dbraw/zinc/91/57/50/562915750.db2.gz CAKSVMZMPSHZHG-IBGZPJMESA-N 1 1 518.636 1.917 1 0 KDAFMO C[NH+]1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc3C(=O)Nc3cccnc32)CC1 ZINC000022966903 561761406 /nfs/dbraw/zinc/76/14/06/561761406.db2.gz ZRGVGYWFKLHIPG-UHFFFAOYSA-N 1 1 573.676 1.362 3 0 KDAFMO OCC[NH+]1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H](CO)O2)CC1 ZINC000061926312 562703588 /nfs/dbraw/zinc/70/35/88/562703588.db2.gz BOOCQPOVHQKRMJ-VQTJNVASSA-N 1 1 521.544 1.351 3 0 KDAFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccncc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O ZINC000061947888 562704127 /nfs/dbraw/zinc/70/41/27/562704127.db2.gz GORUJOSOESRPQD-YZZKKUAISA-N 1 1 508.583 1.059 3 0 KDAFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccccc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O ZINC000061947916 562704177 /nfs/dbraw/zinc/70/41/77/562704177.db2.gz MRTUDWMGPLDFDG-XLNZFTOWSA-N 1 1 507.595 1.664 3 0 KDAFMO C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)CC2CC2)Oc2ccc(NC(=O)CCN3CCOCC3)cc2C1=O ZINC000061948308 562704224 /nfs/dbraw/zinc/70/42/24/562704224.db2.gz BXHKLYFZUTWVEV-DFIYOIEZSA-N 1 1 502.656 1.909 3 0 KDAFMO C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)C(=O)OCc1ccccc1 ZINC000061959241 562704294 /nfs/dbraw/zinc/70/42/94/562704294.db2.gz IPQRQDFUEOXIKM-WMZOPIPTSA-N 1 1 501.584 1.841 3 0 KDAFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Cn3cnnn3)cc2C1=O ZINC000066167287 562714308 /nfs/dbraw/zinc/71/43/08/562714308.db2.gz UPHBCCJIXQZIIG-YYULODDRSA-N 1 1 551.604 1.393 3 0 KDAFMO CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CC[NH+]3CCOCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C ZINC000066167375 562714387 /nfs/dbraw/zinc/71/43/87/562714387.db2.gz QLUXQLZFDQISQE-WATLYSKOSA-N 1 1 547.697 1.546 3 0 KDAFMO CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CC[NH+]3CCOCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000072104497 562720472 /nfs/dbraw/zinc/72/04/72/562720472.db2.gz BDKGXUIQJQYTAB-DCLXLUIPSA-N 1 1 533.670 1.617 3 0 KDAFMO COC(=O)[C@H](CCCC[NH3+])n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1 ZINC000072119041 562723739 /nfs/dbraw/zinc/72/37/39/562723739.db2.gz QERNVHYKKUDOBS-VMPREFPWSA-N 1 1 645.721 1.755 3 0 KDAFMO C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)CC[NH+]3CCOCC3)cc2C1=O ZINC000072134867 562727374 /nfs/dbraw/zinc/72/73/74/562727374.db2.gz TVSKJTJGUYONLO-OREGWCPLSA-N 1 1 588.727 1.888 3 0 KDAFMO OCC[NH+]1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H](CO)O2)CC1 ZINC000072136213 562727846 /nfs/dbraw/zinc/72/78/46/562727846.db2.gz QHRNDZVYDBPILJ-IZZNHLLZSA-N 1 1 529.645 2.000 3 0 KDAFMO