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)S(=O)(=O)C[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 ZINC000003923326 561686153 /nfs/dbraw/zinc/68/61/53/561686153.db2.gz SEGJVTDZQVOHPV-OYBSRPNESA-N 1 2 680.865 0.400 1 0 KCAFLO CC(C)(C)S(=O)(=O)C[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 ZINC000003923326 561686151 /nfs/dbraw/zinc/68/61/51/561686151.db2.gz SEGJVTDZQVOHPV-OYBSRPNESA-N 1 2 680.865 0.400 1 0 KCAFLO CC(C)(C)[C@H]([NH2+]CCc1c[nH+]c[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000013745681 561726703 /nfs/dbraw/zinc/72/67/03/561726703.db2.gz YEEXWMGDSDJZCX-JAXLGGSGSA-N 1 2 512.611 0.745 1 0 KCAFLO CC(C)(C)[C@H]([NH2+]CCc1c[nH]c[nH+]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000013745681 561726702 /nfs/dbraw/zinc/72/67/02/561726702.db2.gz YEEXWMGDSDJZCX-JAXLGGSGSA-N 1 2 512.611 0.745 1 0 KCAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nc2c([nH]1)n(CC1CC1)c(=O)n(C)c2=O ZINC000013818300 561732215 /nfs/dbraw/zinc/73/22/15/561732215.db2.gz FCHJDFFKZXBXRA-UHFFFAOYSA-N 1 2 502.597 0.835 1 0 KCAFLO CN([C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CC[NH+](C)CC1 ZINC000014979576 561752795 /nfs/dbraw/zinc/75/27/95/561752795.db2.gz YLIYNHWYALYMOQ-QGZVFWFLSA-N 1 2 508.576 0.277 1 0 KCAFLO CN([C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CC[NH+](C)CC1 ZINC000014979579 561752770 /nfs/dbraw/zinc/75/27/70/561752770.db2.gz YLIYNHWYALYMOQ-KRWDZBQOSA-N 1 2 508.576 0.277 1 0 KCAFLO CC(=O)NCCCC(=O)NCC[NH+]1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940178 561760802 /nfs/dbraw/zinc/76/08/02/561760802.db2.gz LTTBYTFVGSSGEF-UHFFFAOYSA-N 1 2 507.595 0.962 1 0 KCAFLO CCN1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCC[NH+]2CCOCC2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025987263 561764364 /nfs/dbraw/zinc/76/43/64/561764364.db2.gz GENBPMUXYQPOPS-BJKOFHAPSA-N 1 2 614.721 0.528 1 0 KCAFLO CCN1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCC[NH+]2CCOCC2)Cc2cc3c(cc2S1(=O)=O)OCCO3 ZINC000025987276 561764367 /nfs/dbraw/zinc/76/43/67/561764367.db2.gz GENBPMUXYQPOPS-ZEQRLZLVSA-N 1 2 614.721 0.528 1 0 KCAFLO CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccc([C@@H]([NH3+])NN)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000025994892 561764964 /nfs/dbraw/zinc/76/49/64/561764964.db2.gz MEYHMWACLXVUJU-ZEQRLZLVSA-N 1 2 560.702 0.254 1 0 KCAFLO CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccc([C@H]([NH3+])NN)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000025994897 561764943 /nfs/dbraw/zinc/76/49/43/561764943.db2.gz MEYHMWACLXVUJU-BJKOFHAPSA-N 1 2 560.702 0.254 1 0 KCAFLO CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@@H](O)[C@@H](O)C2)OC1=O ZINC000026147063 561767308 /nfs/dbraw/zinc/76/73/08/561767308.db2.gz QDIKJNAKIBUDPQ-XJHZBCOISA-N 1 2 713.833 0.461 1 0 KCAFLO CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@@H](O)[C@@H](O)C2)OC1=O ZINC000026147063 561767307 /nfs/dbraw/zinc/76/73/07/561767307.db2.gz QDIKJNAKIBUDPQ-XJHZBCOISA-N 1 2 713.833 0.461 1 0 KCAFLO C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000026506238 561796707 /nfs/dbraw/zinc/79/67/07/561796707.db2.gz DJWNLQSLJHECBY-HSQYWUDLSA-N 1 2 506.563 0.965 1 0 KCAFLO C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000026506238 561796705 /nfs/dbraw/zinc/79/67/05/561796705.db2.gz DJWNLQSLJHECBY-HSQYWUDLSA-N 1 2 506.563 0.965 1 0 KCAFLO CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CCc2ccccc2)NC(=O)CCC[NH3+])CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000026575941 561799648 /nfs/dbraw/zinc/79/96/48/561799648.db2.gz IOZXYJFJHCCYJU-RTMXLORFSA-N 1 2 748.926 0.246 1 0 KCAFLO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3CC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@@H]1O ZINC000026575990 561799682 /nfs/dbraw/zinc/79/96/82/561799682.db2.gz VBWQNCMYUXVASP-JTAQYXEDSA-N 1 2 528.635 0.246 1 0 KCAFLO NC(=[NH2+])N1CCC[C@H](NC(=O)CN2c3ccccc3CC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)[C@H]1O ZINC000026575991 561799641 /nfs/dbraw/zinc/79/96/41/561799641.db2.gz VBWQNCMYUXVASP-SXWKCWPCSA-N 1 2 528.635 0.246 1 0 KCAFLO CCOc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000026576010 561799688 /nfs/dbraw/zinc/79/96/88/561799688.db2.gz OUFXJDFGTVRKKM-UHFFFAOYSA-N 1 2 534.639 0.444 1 0 KCAFLO CCCOc1ccc(S(=O)(=O)N2CC[NH+](CCO)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000026576718 561800555 /nfs/dbraw/zinc/80/05/55/561800555.db2.gz BAIYMQQYOWFETE-UHFFFAOYSA-N 1 2 548.666 0.834 1 0 KCAFLO CS(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](CCOc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc3)CC2)cc1 ZINC000026675325 561813854 /nfs/dbraw/zinc/81/38/54/561813854.db2.gz BQPSTEXREGDTFH-UHFFFAOYSA-N 1 2 574.703 0.621 1 0 KCAFLO COc1ccccc1OC[C@@H](O)C[NH+]1CCN(CCC(=O)N2CCCOc3c2cnn(C)c3=O)CC1 ZINC000026723668 561815557 /nfs/dbraw/zinc/81/55/57/561815557.db2.gz ZWNDRZDPXQTVSZ-IBGZPJMESA-N 1 2 501.584 0.352 1 0 KCAFLO COc1ccccc1OC[C@H](O)C[NH+]1CCN(CCC(=O)N2CCCOc3c2cnn(C)c3=O)CC1 ZINC000026723676 561815545 /nfs/dbraw/zinc/81/55/45/561815545.db2.gz ZWNDRZDPXQTVSZ-LJQANCHMSA-N 1 2 501.584 0.352 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O ZINC000026752750 561820031 /nfs/dbraw/zinc/82/00/31/561820031.db2.gz BUNGEELOKQEYSB-RTVZLQLVSA-N 1 2 696.850 0.083 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O ZINC000026752750 561820029 /nfs/dbraw/zinc/82/00/29/561820029.db2.gz BUNGEELOKQEYSB-RTVZLQLVSA-N 1 2 696.850 0.083 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O ZINC000026752762 561819952 /nfs/dbraw/zinc/81/99/52/561819952.db2.gz BUNGEELOKQEYSB-ZPHKRAHOSA-N 1 2 696.850 0.083 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O ZINC000026752762 561819951 /nfs/dbraw/zinc/81/99/51/561819951.db2.gz BUNGEELOKQEYSB-ZPHKRAHOSA-N 1 2 696.850 0.083 1 0 KCAFLO COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NCCNC(=O)[C@@H]2N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)C(C)(C)S1 ZINC000026826517 561822126 /nfs/dbraw/zinc/82/21/26/561822126.db2.gz NWLYQCATYRWKNH-ZTWVFLJPSA-N 1 2 724.906 0.719 1 0 KCAFLO COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NCCNC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)C(C)(C)S1 ZINC000026826523 561822120 /nfs/dbraw/zinc/82/21/20/561822120.db2.gz NWLYQCATYRWKNH-YDBJTZNESA-N 1 2 724.906 0.719 1 0 KCAFLO CCNC(=O)[C@@H](NC(=O)CC(C)C)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)CC(C)C)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000026838537 561825024 /nfs/dbraw/zinc/82/50/24/561825024.db2.gz DXBMQQLBQTVBBQ-DNVGPVBHSA-N 1 2 715.000 0.172 1 0 KCAFLO CC1(C)S[C@H]([C@@H](CO)NC(=O)Cc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](CO)NC(=O)Cc2ccccc2)SC1(C)C ZINC000026845773 561826533 /nfs/dbraw/zinc/82/65/33/561826533.db2.gz ZJWOSCDRPXZBJU-AWAUJLNSSA-N 1 2 700.928 0.278 1 0 KCAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NC[C@@H](O)CO ZINC000026846681 561826663 /nfs/dbraw/zinc/82/66/63/561826663.db2.gz FCGNRJHYPARKOT-YIHJSKGQSA-N 1 2 705.878 0.788 1 0 KCAFLO CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)[NH2+][C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NC[C@H](O)CO ZINC000026846689 561826634 /nfs/dbraw/zinc/82/66/34/561826634.db2.gz FCGNRJHYPARKOT-GMRHMNOKSA-N 1 2 705.878 0.788 1 0 KCAFLO O=C(CCn1c(=O)[nH]c(=O)c2c1CCSC2)NCC(=O)N1CCN(c2cc(C(F)(F)F)cc[nH+]2)CC1 ZINC000026935237 561827392 /nfs/dbraw/zinc/82/73/92/561827392.db2.gz CALSGYWWVDVJQK-UHFFFAOYSA-N 1 2 526.541 0.595 1 0 KCAFLO CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(C)C)C(=O)[O-] ZINC000027183337 561842188 /nfs/dbraw/zinc/84/21/88/561842188.db2.gz MLUMSZGAWGBYFW-TUFLPTIASA-N 1 2 532.667 0.470 1 0 KCAFLO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000027423494 561858101 /nfs/dbraw/zinc/85/81/01/561858101.db2.gz ZEXZJSKPJBDGIE-MCEBTLFFSA-N 1 2 708.776 0.850 1 0 KCAFLO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000027423494 561858099 /nfs/dbraw/zinc/85/80/99/561858099.db2.gz ZEXZJSKPJBDGIE-MCEBTLFFSA-N 1 2 708.776 0.850 1 0 KCAFLO 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(=O)CC(C)C)C(=O)NCc1ccccc1 ZINC000027563807 561871565 /nfs/dbraw/zinc/87/15/65/561871565.db2.gz UJCPZSLFPDBYMS-IQUGSAJESA-N 1 2 666.824 0.942 1 0 KCAFLO 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(=O)CC(C)C)C(=O)NCc1ccccc1 ZINC000027563807 561871563 /nfs/dbraw/zinc/87/15/63/561871563.db2.gz UJCPZSLFPDBYMS-IQUGSAJESA-N 1 2 666.824 0.942 1 0 KCAFLO 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(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCc1ccccc1 ZINC000027563809 561871481 /nfs/dbraw/zinc/87/14/81/561871481.db2.gz NXOSEAAWASIKLN-RJKTWIHJSA-N 1 2 723.876 0.057 1 0 KCAFLO 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(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCc1ccccc1 ZINC000027563809 561871479 /nfs/dbraw/zinc/87/14/79/561871479.db2.gz NXOSEAAWASIKLN-RJKTWIHJSA-N 1 2 723.876 0.057 1 0 KCAFLO 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(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCCc1ccccc1 ZINC000027564620 561871906 /nfs/dbraw/zinc/87/19/06/561871906.db2.gz WENIFQMEMQETQU-KQYRGAATSA-N 1 2 737.903 0.099 1 0 KCAFLO 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(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCCc1ccccc1 ZINC000027564620 561871904 /nfs/dbraw/zinc/87/19/04/561871904.db2.gz WENIFQMEMQETQU-KQYRGAATSA-N 1 2 737.903 0.099 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)NCc1ccccc1 ZINC000027617262 561871950 /nfs/dbraw/zinc/87/19/50/561871950.db2.gz AYZAKHUILHFNMJ-KHNMEUAJSA-N 1 2 664.808 0.696 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1C(=O)NCc1ccccc1 ZINC000027617262 561871948 /nfs/dbraw/zinc/87/19/48/561871948.db2.gz AYZAKHUILHFNMJ-KHNMEUAJSA-N 1 2 664.808 0.696 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCc1ccccc1 ZINC000027617268 561871962 /nfs/dbraw/zinc/87/19/62/561871962.db2.gz AYZAKHUILHFNMJ-CPFCZLQXSA-N 1 2 664.808 0.696 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCc1ccccc1 ZINC000027617268 561871960 /nfs/dbraw/zinc/87/19/60/561871960.db2.gz AYZAKHUILHFNMJ-CPFCZLQXSA-N 1 2 664.808 0.696 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1 ZINC000027617274 561871979 /nfs/dbraw/zinc/87/19/79/561871979.db2.gz AYZAKHUILHFNMJ-HLNBIENKSA-N 1 2 664.808 0.696 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1 ZINC000027617274 561871977 /nfs/dbraw/zinc/87/19/77/561871977.db2.gz AYZAKHUILHFNMJ-HLNBIENKSA-N 1 2 664.808 0.696 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C(=O)NCc1ccccc1 ZINC000027617279 561871928 /nfs/dbraw/zinc/87/19/28/561871928.db2.gz AYZAKHUILHFNMJ-HMCFYJSVSA-N 1 2 664.808 0.696 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCC[C@H]1C(=O)NCc1ccccc1 ZINC000027617279 561871926 /nfs/dbraw/zinc/87/19/26/561871926.db2.gz AYZAKHUILHFNMJ-HMCFYJSVSA-N 1 2 664.808 0.696 1 0 KCAFLO CC(C)(C)S(=O)(=O)C[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 ZINC000027636063 561874463 /nfs/dbraw/zinc/87/44/63/561874463.db2.gz SEGJVTDZQVOHPV-DAHLBRIUSA-N 1 2 680.865 0.400 1 0 KCAFLO CC(C)(C)S(=O)(=O)C[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 ZINC000027636063 561874460 /nfs/dbraw/zinc/87/44/60/561874460.db2.gz SEGJVTDZQVOHPV-DAHLBRIUSA-N 1 2 680.865 0.400 1 0 KCAFLO CC(C)(C)S(=O)(=O)C[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 ZINC000027636069 561874455 /nfs/dbraw/zinc/87/44/55/561874455.db2.gz SEGJVTDZQVOHPV-FOGMGROFSA-N 1 2 680.865 0.400 1 0 KCAFLO CC(C)(C)S(=O)(=O)C[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 ZINC000027636069 561874452 /nfs/dbraw/zinc/87/44/52/561874452.db2.gz SEGJVTDZQVOHPV-FOGMGROFSA-N 1 2 680.865 0.400 1 0 KCAFLO CC(C)(C)S(=O)(=O)C[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 ZINC000027636075 561874383 /nfs/dbraw/zinc/87/43/83/561874383.db2.gz SEGJVTDZQVOHPV-XIZDCNHCSA-N 1 2 680.865 0.400 1 0 KCAFLO CC(C)(C)S(=O)(=O)C[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 ZINC000027636075 561874381 /nfs/dbraw/zinc/87/43/81/561874381.db2.gz SEGJVTDZQVOHPV-XIZDCNHCSA-N 1 2 680.865 0.400 1 0 KCAFLO C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN1CC[NH+](CCO[N+](=O)[O-])CC1 ZINC000027850622 561886008 /nfs/dbraw/zinc/88/60/08/561886008.db2.gz ZGYNSRZOCYUVID-UITJLXAYSA-N 1 2 575.659 0.934 1 0 KCAFLO C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CN1CC[NH+](CCO[N+](=O)[O-])CC1 ZINC000027850638 561886003 /nfs/dbraw/zinc/88/60/03/561886003.db2.gz ZGYNSRZOCYUVID-QPKSTCLXSA-N 1 2 575.659 0.934 1 0 KCAFLO CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCN(C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)CC(C)C)C1)C(=O)NCc1ccccc1 ZINC000028117876 561904100 /nfs/dbraw/zinc/90/41/00/561904100.db2.gz JEZQJXQVTWZLPI-HHBKXFTDSA-N 1 2 666.824 0.800 1 0 KCAFLO CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCN(C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)CC(C)C)C1)C(=O)NCc1ccccc1 ZINC000028117876 561904098 /nfs/dbraw/zinc/90/40/98/561904098.db2.gz JEZQJXQVTWZLPI-HHBKXFTDSA-N 1 2 666.824 0.800 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCN(C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)CC(C)C)C1)C(=O)NCc1ccccc1 ZINC000028117884 561904051 /nfs/dbraw/zinc/90/40/51/561904051.db2.gz JEZQJXQVTWZLPI-FSFHYNSESA-N 1 2 666.824 0.800 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCN(C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)CC(C)C)C1)C(=O)NCc1ccccc1 ZINC000028117884 561904049 /nfs/dbraw/zinc/90/40/49/561904049.db2.gz JEZQJXQVTWZLPI-FSFHYNSESA-N 1 2 666.824 0.800 1 0 KCAFLO COc1cncc(-c2cnc(C(C)(C)[N@H+]3CCN(C[C@@H](O)C[C@@H](Cc4nnco4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000028359972 561916606 /nfs/dbraw/zinc/91/66/06/561916606.db2.gz FUNHUZBVXZMKIB-ITQNFCAKSA-N 1 2 724.738 0.904 1 0 KCAFLO COc1cncc(-c2cnc(C(C)(C)[N@@H+]3CCN(C[C@@H](O)C[C@@H](Cc4nnco4)C(=O)N[C@H]4CCOC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)o2)c1 ZINC000028359972 561916604 /nfs/dbraw/zinc/91/66/04/561916604.db2.gz FUNHUZBVXZMKIB-ITQNFCAKSA-N 1 2 724.738 0.904 1 0 KCAFLO Cn1c2c(c(=O)n(C)c1=O)N1CC(Br)C(NCC[NH+]3CCN(c4ccccc4)CC3)=N[C@H]1N2 ZINC000028523785 561930411 /nfs/dbraw/zinc/93/04/11/561930411.db2.gz DEBXEQZWLYNZLP-NRFANRHFSA-N 1 2 517.432 0.179 1 0 KCAFLO Cn1c2c(c(=O)n(C)c1=O)N1CC(Br)C(NCC[NH+]3CCN(c4ccccc4)CC3)=N[C@@H]1N2 ZINC000028523786 561930432 /nfs/dbraw/zinc/93/04/32/561930432.db2.gz DEBXEQZWLYNZLP-OAQYLSRUSA-N 1 2 517.432 0.179 1 0 KCAFLO CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCc1ccccc1)C(=O)NCCOCCOCNC(=O)CCC(N)=O ZINC000028572280 561939845 /nfs/dbraw/zinc/93/98/45/561939845.db2.gz XYUYPVBKSVKYNL-NZRVCZAQSA-N 1 2 615.732 0.089 1 0 KCAFLO CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCc1ccccc1)C(=O)NCCOCCOCNC(=O)CCC(N)=O ZINC000028572280 561939844 /nfs/dbraw/zinc/93/98/44/561939844.db2.gz XYUYPVBKSVKYNL-NZRVCZAQSA-N 1 2 615.732 0.089 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCc1ccccc1)C(=O)NCCOCCOCNC(=O)CCC(N)=O ZINC000028572281 561939891 /nfs/dbraw/zinc/93/98/91/561939891.db2.gz XYUYPVBKSVKYNL-VSPOGIRPSA-N 1 2 615.732 0.089 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCc1ccccc1)C(=O)NCCOCCOCNC(=O)CCC(N)=O ZINC000028572281 561939890 /nfs/dbraw/zinc/93/98/90/561939890.db2.gz XYUYPVBKSVKYNL-VSPOGIRPSA-N 1 2 615.732 0.089 1 0 KCAFLO Nc1ccc(CNC(=O)CNC(=O)[C@@H](CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)c[nH+]1 ZINC000028706090 561949385 /nfs/dbraw/zinc/94/93/85/561949385.db2.gz QXENOXBORKFTKR-OAQYLSRUSA-N 1 2 512.592 0.151 1 0 KCAFLO Nc1ccc(CNC(=O)CNC(=O)[C@H](CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)c[nH+]1 ZINC000028706092 561949381 /nfs/dbraw/zinc/94/93/81/561949381.db2.gz QXENOXBORKFTKR-NRFANRHFSA-N 1 2 512.592 0.151 1 0 KCAFLO CC(=O)NC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCOc2ccccc2CCCNC1=O ZINC000028823447 561968077 /nfs/dbraw/zinc/96/80/77/561968077.db2.gz OXANEHULCAYVJH-CMTIAEDTSA-N 1 2 567.687 0.796 1 0 KCAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](CCO)CC3)cc3c1OCC3)[nH]c2=O ZINC000028895689 561978965 /nfs/dbraw/zinc/97/89/65/561978965.db2.gz JRKLJKFMQSGCSU-UHFFFAOYSA-N 1 2 502.597 0.510 1 0 KCAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](CCO)CC3)cc3c1OCCC3)[nH]c2=O ZINC000028895700 561978960 /nfs/dbraw/zinc/97/89/60/561978960.db2.gz KVDPZFLGWJTFOO-UHFFFAOYSA-N 1 2 516.624 0.900 1 0 KCAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](CCO)CC3)cc3c1OCO3)[nH]c2=O ZINC000028895705 561978982 /nfs/dbraw/zinc/97/89/82/561978982.db2.gz JAUHAQOSBHYNOB-UHFFFAOYSA-N 1 2 504.569 0.303 1 0 KCAFLO CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CC[NH+](CCO)CC3)cc3c1OCCO3)[nH]c2=O ZINC000028895710 561979022 /nfs/dbraw/zinc/97/90/22/561979022.db2.gz STKUOZNTQPNOGK-UHFFFAOYSA-N 1 2 518.596 0.346 1 0 KCAFLO Cc1[nH+]cn(CC(=O)NN2CC(O)C2)c1Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000029125636 561997852 /nfs/dbraw/zinc/99/78/52/561997852.db2.gz ARFOHQGRCFYTAI-UHFFFAOYSA-N 1 2 500.581 0.360 1 0 KCAFLO 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)Nc1cc(Cl)cc(Cl)c1 ZINC000029127982 562000483 /nfs/dbraw/zinc/00/04/83/562000483.db2.gz ZLKMYLKXFFQSEV-WBAQKLHDSA-N 1 2 733.658 0.962 1 0 KCAFLO C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CSc4nnnn4-c4cc[nH+]cc4)C3)[C@H](C)[C@H]12 ZINC000029214484 562006274 /nfs/dbraw/zinc/00/62/74/562006274.db2.gz DPMLYHPVTWGBLE-QMPKGSCPSA-N 1 2 503.610 0.767 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029404292 562020274 /nfs/dbraw/zinc/02/02/74/562020274.db2.gz MKAHNNBEFVQWJB-UWMFPGJHSA-N 1 2 617.704 0.286 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029404292 562020272 /nfs/dbraw/zinc/02/02/72/562020272.db2.gz MKAHNNBEFVQWJB-UWMFPGJHSA-N 1 2 617.704 0.286 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408479 562021277 /nfs/dbraw/zinc/02/12/77/562021277.db2.gz MBMLUVYLZDOAIG-UWMFPGJHSA-N 1 2 617.704 0.286 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408479 562021275 /nfs/dbraw/zinc/02/12/75/562021275.db2.gz MBMLUVYLZDOAIG-UWMFPGJHSA-N 1 2 617.704 0.286 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CC(C)C)C(=O)NCc1ccccc1 ZINC000029469330 562025206 /nfs/dbraw/zinc/02/52/06/562025206.db2.gz YSGBSPUVCXMOQY-NTHTWLDHSA-N 1 2 694.834 0.511 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CC(C)C)C(=O)NCc1ccccc1 ZINC000029469330 562025205 /nfs/dbraw/zinc/02/52/05/562025205.db2.gz YSGBSPUVCXMOQY-NTHTWLDHSA-N 1 2 694.834 0.511 1 0 KCAFLO 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(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCCc1ccccc1 ZINC000029470361 562025396 /nfs/dbraw/zinc/02/53/96/562025396.db2.gz WENIFQMEMQETQU-YBMCAPFMSA-N 1 2 737.903 0.099 1 0 KCAFLO 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(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCCc1ccccc1 ZINC000029470361 562025394 /nfs/dbraw/zinc/02/53/94/562025394.db2.gz WENIFQMEMQETQU-YBMCAPFMSA-N 1 2 737.903 0.099 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1c[nH]c[nH+]1)C(=O)NCc1ccccc1 ZINC000029472216 562025661 /nfs/dbraw/zinc/02/56/61/562025661.db2.gz WPSHIDJQCJOQBA-UXCLWCCASA-N 1 2 567.691 0.802 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)CCc1c[nH+]c[nH]1)C(=O)NCc1ccccc1 ZINC000029472216 562025659 /nfs/dbraw/zinc/02/56/59/562025659.db2.gz WPSHIDJQCJOQBA-UXCLWCCASA-N 1 2 567.691 0.802 1 0 KCAFLO 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(=O)CC(C)C)C(=O)NCc1ccccc1 ZINC000029479050 562026877 /nfs/dbraw/zinc/02/68/77/562026877.db2.gz UJCPZSLFPDBYMS-NTHTWLDHSA-N 1 2 666.824 0.942 1 0 KCAFLO 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(=O)CC(C)C)C(=O)NCc1ccccc1 ZINC000029479050 562026876 /nfs/dbraw/zinc/02/68/76/562026876.db2.gz UJCPZSLFPDBYMS-NTHTWLDHSA-N 1 2 666.824 0.942 1 0 KCAFLO 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(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCc1ccccc1 ZINC000029479238 562026908 /nfs/dbraw/zinc/02/69/08/562026908.db2.gz NXOSEAAWASIKLN-WENLGDHGSA-N 1 2 723.876 0.057 1 0 KCAFLO 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(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NCc1ccccc1 ZINC000029479238 562026906 /nfs/dbraw/zinc/02/69/06/562026906.db2.gz NXOSEAAWASIKLN-WENLGDHGSA-N 1 2 723.876 0.057 1 0 KCAFLO CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N(C)C[C@@H](O)CO)OC1=O ZINC000029569717 562035274 /nfs/dbraw/zinc/03/52/74/562035274.db2.gz IVWGTWKTJPINNF-OSOCJPPZSA-N 1 2 715.849 0.708 1 0 KCAFLO CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N(C)C[C@@H](O)CO)OC1=O ZINC000029569717 562035272 /nfs/dbraw/zinc/03/52/72/562035272.db2.gz IVWGTWKTJPINNF-OSOCJPPZSA-N 1 2 715.849 0.708 1 0 KCAFLO CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N(C)C[C@H](O)CO)OC1=O ZINC000029569720 562035288 /nfs/dbraw/zinc/03/52/88/562035288.db2.gz IVWGTWKTJPINNF-MEZXBVQXSA-N 1 2 715.849 0.708 1 0 KCAFLO CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N(C)C[C@H](O)CO)OC1=O ZINC000029569720 562035286 /nfs/dbraw/zinc/03/52/86/562035286.db2.gz IVWGTWKTJPINNF-MEZXBVQXSA-N 1 2 715.849 0.708 1 0 KCAFLO CCOC(=O)CNC(=O)[C@H](CSC[C@@H]1c2ccccc2NC1=O)NC(=O)CC[C@@H]([NH3+])C(=O)OCC ZINC000031908647 562036739 /nfs/dbraw/zinc/03/67/39/562036739.db2.gz UEMBEZXMESBOKE-NUJGCVRESA-N 1 2 508.597 0.290 1 0 KCAFLO CCOC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000032138244 562037020 /nfs/dbraw/zinc/03/70/20/562037020.db2.gz UTBGWZQCLYVOND-WWRHJZOGSA-N 1 2 507.491 0.366 1 0 KCAFLO CCOC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000032138245 562037001 /nfs/dbraw/zinc/03/70/01/562037001.db2.gz UTBGWZQCLYVOND-OSXOSPNDSA-N 1 2 507.491 0.366 1 0 KCAFLO CCCOC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000032138246 562036959 /nfs/dbraw/zinc/03/69/59/562036959.db2.gz KPDUAIWKBQEJBL-CVXDVXMKSA-N 1 2 521.518 0.756 1 0 KCAFLO CCCOC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000032138247 562036980 /nfs/dbraw/zinc/03/69/80/562036980.db2.gz KPDUAIWKBQEJBL-BAHXQUAYSA-N 1 2 521.518 0.756 1 0 KCAFLO CC(C)OC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000032138248 562036929 /nfs/dbraw/zinc/03/69/29/562036929.db2.gz ZZCSVKMVRPYWDZ-CVXDVXMKSA-N 1 2 521.518 0.755 1 0 KCAFLO CC(C)OC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000032138249 562036969 /nfs/dbraw/zinc/03/69/69/562036969.db2.gz ZZCSVKMVRPYWDZ-BAHXQUAYSA-N 1 2 521.518 0.755 1 0 KCAFLO Cc1cc(N2CCN(S(C)(=O)=O)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2cc[nH+]c2)n1 ZINC000035275910 562045132 /nfs/dbraw/zinc/04/51/32/562045132.db2.gz DKDAINNDAVRQIB-GOSISDBHSA-N 1 2 513.580 0.856 1 0 KCAFLO CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCOc2ccccc2/C=C/CNC(=O)[C@H](CO)NC1=O ZINC000036160598 562048541 /nfs/dbraw/zinc/04/85/41/562048541.db2.gz CQYJJDQNOOMWMR-NQWXHHCGSA-N 1 2 524.618 0.733 1 0 KCAFLO CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[C@H]([NH3+])C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 ZINC000036184906 562050660 /nfs/dbraw/zinc/05/06/60/562050660.db2.gz QZZOFJHBKOXLBO-ZYHKVKMYSA-N 1 2 612.746 0.907 1 0 KCAFLO CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[C@@H]([NH3+])C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 ZINC000036184907 562050669 /nfs/dbraw/zinc/05/06/69/562050669.db2.gz QZZOFJHBKOXLBO-WXHIAEQKSA-N 1 2 612.746 0.907 1 0 KCAFLO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCc2coc3ccccc23)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470875 562072977 /nfs/dbraw/zinc/07/29/77/562072977.db2.gz HPRJMIPZNFMYTE-WUASKDLJSA-N 1 2 511.539 0.121 1 0 KCAFLO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCc2coc3ccccc23)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470875 562072976 /nfs/dbraw/zinc/07/29/76/562072976.db2.gz HPRJMIPZNFMYTE-WUASKDLJSA-N 1 2 511.539 0.121 1 0 KCAFLO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCc2csc3ccccc23)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470876 562073027 /nfs/dbraw/zinc/07/30/27/562073027.db2.gz FSMQALLDUCWVDV-PISIQOCNSA-N 1 2 527.607 0.589 1 0 in-vitro KCAFLO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCc2csc3ccccc23)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470876 562073026 /nfs/dbraw/zinc/07/30/26/562073026.db2.gz FSMQALLDUCWVDV-PISIQOCNSA-N 1 2 527.607 0.589 1 0 in-vitro KCAFLO CCC[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)[NH2+]CCOc2ccccc2/C=C/CNC1=O ZINC000043532533 562649431 /nfs/dbraw/zinc/64/94/31/562649431.db2.gz AQYIAAXJNZVUPE-DDAQEBKQSA-N 1 2 524.618 0.877 1 0 KCAFLO C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC1=O ZINC000044307697 562654063 /nfs/dbraw/zinc/65/40/63/562654063.db2.gz KDKWFOKSGJALSA-FUBBUTDDSA-N 1 2 580.686 0.554 1 0 KCAFLO C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC1=O ZINC000044307697 562654062 /nfs/dbraw/zinc/65/40/62/562654062.db2.gz KDKWFOKSGJALSA-FUBBUTDDSA-N 1 2 580.686 0.554 1 0 KCAFLO Cc1nc(N)ncc1-c1nc2cc(C[NH+]3CCN(S(C)(=O)=O)CC3)sc2c(N2CCOCC2)n1 ZINC000044460364 562657936 /nfs/dbraw/zinc/65/79/36/562657936.db2.gz XAZDYPNMXGDMSA-UHFFFAOYSA-N 1 2 504.642 0.953 1 0 in-vitro KCAFLO CCN(C(=O)C(=O)N1CC[NH+](C)CC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12 ZINC000045498614 562662769 /nfs/dbraw/zinc/66/27/69/562662769.db2.gz DPCVFQQKXVQXGN-UHFFFAOYSA-N 1 2 510.526 0.596 1 0 KCAFLO CC(C)OC(=O)[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000049015964 562663259 /nfs/dbraw/zinc/66/32/59/562663259.db2.gz ZZCSVKMVRPYWDZ-LYUDMSCLSA-N 1 2 521.518 0.755 1 0 KCAFLO CC(C)OC(=O)[C@H](CCSC[C@H]1O[C@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000049015968 562663282 /nfs/dbraw/zinc/66/32/82/562663282.db2.gz ZZCSVKMVRPYWDZ-JQIDMEAISA-N 1 2 521.518 0.755 1 0 KCAFLO CCCOC(=O)[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000049016207 562663250 /nfs/dbraw/zinc/66/32/50/562663250.db2.gz KPDUAIWKBQEJBL-LYUDMSCLSA-N 1 2 521.518 0.756 1 0 KCAFLO CCCOC(=O)[C@H](CCSC[C@H]1O[C@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000049016211 562663275 /nfs/dbraw/zinc/66/32/75/562663275.db2.gz KPDUAIWKBQEJBL-JQIDMEAISA-N 1 2 521.518 0.756 1 0 KCAFLO CCOC(=O)[C@@H](CCSC[C@H]1O[C@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000049016615 562663279 /nfs/dbraw/zinc/66/32/79/562663279.db2.gz UTBGWZQCLYVOND-ZPFNRVMVSA-N 1 2 507.491 0.366 1 0 KCAFLO CCOC(=O)[C@H](CCSC[C@H]1O[C@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O)NC(=O)C(F)(F)F ZINC000049016619 562663297 /nfs/dbraw/zinc/66/32/97/562663297.db2.gz UTBGWZQCLYVOND-CQLYOCRWSA-N 1 2 507.491 0.366 1 0 KCAFLO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000049033875 562663465 /nfs/dbraw/zinc/66/34/65/562663465.db2.gz REZWCTRDTNLXLA-VXKWHMMOSA-N 1 2 522.562 0.672 1 0 KCAFLO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000049033875 562663464 /nfs/dbraw/zinc/66/34/64/562663464.db2.gz REZWCTRDTNLXLA-VXKWHMMOSA-N 1 2 522.562 0.672 1 0 KCAFLO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000049048430 562663703 /nfs/dbraw/zinc/66/37/03/562663703.db2.gz MEFYDUSZMGLINQ-SFTDATJTSA-N 1 2 508.535 0.282 1 0 KCAFLO NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000049048430 562663702 /nfs/dbraw/zinc/66/37/02/562663702.db2.gz MEFYDUSZMGLINQ-SFTDATJTSA-N 1 2 508.535 0.282 1 0 KCAFLO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000049088994 562664367 /nfs/dbraw/zinc/66/43/67/562664367.db2.gz LXOKUTLILQPJGN-VXKWHMMOSA-N 1 2 523.546 0.970 1 0 KCAFLO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000049088994 562664366 /nfs/dbraw/zinc/66/43/66/562664366.db2.gz LXOKUTLILQPJGN-VXKWHMMOSA-N 1 2 523.546 0.970 1 0 KCAFLO CC[NH2+][C@H](O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)[C@H](O)[C@@H]1O ZINC000049771861 562678471 /nfs/dbraw/zinc/67/84/71/562678471.db2.gz VVZNAPTWUAYRHJ-PEVTXAFISA-N 1 2 589.591 0.115 1 0 KCAFLO CC[NH2+][C@@H](O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)[C@H](O)[C@@H]1O ZINC000049771862 562678474 /nfs/dbraw/zinc/67/84/74/562678474.db2.gz VVZNAPTWUAYRHJ-DBQOQBPJSA-N 1 2 589.591 0.115 1 0 KCAFLO O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1csc(C2CC[NH2+]CC2)n1 ZINC000049774721 562678730 /nfs/dbraw/zinc/67/87/30/562678730.db2.gz PTFZJAQLZQDJHS-PMACEKPBSA-N 1 2 553.645 0.603 1 0 KCAFLO O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1csc(C2CC[NH2+]CC2)n1 ZINC000049774721 562678729 /nfs/dbraw/zinc/67/87/29/562678729.db2.gz PTFZJAQLZQDJHS-PMACEKPBSA-N 1 2 553.645 0.603 1 0 KCAFLO COC(=O)[C@H](NC(=O)CN1CCOCCOCC[NH+](CC(=O)N[C@@H](C(=O)OC)c2ccccc2)CCOCCOCC1)c1ccccc1 ZINC000049778157 562681011 /nfs/dbraw/zinc/68/10/11/562681011.db2.gz GXHMDNUDJASZBX-ROJLCIKYSA-N 1 2 672.776 0.731 1 0 KCAFLO CC(=O)OC[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 ZINC000049780857 562682337 /nfs/dbraw/zinc/68/23/37/562682337.db2.gz LOAPLXPIJMQWJM-BDHVOXNPSA-N 1 2 562.619 0.197 1 0 KCAFLO CC(=O)OC[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 ZINC000049793601 562685022 /nfs/dbraw/zinc/68/50/22/562685022.db2.gz LOAPLXPIJMQWJM-CTWRKMMKSA-N 1 2 562.619 0.197 1 0 KCAFLO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000049841519 562688441 /nfs/dbraw/zinc/68/84/41/562688441.db2.gz CWOIIRRASFTQMW-RSYUGDCRSA-N 1 2 656.876 0.230 1 0 KCAFLO 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](C)[NH3+])C(N)=O ZINC000055749961 562697802 /nfs/dbraw/zinc/69/78/02/562697802.db2.gz UGTZMIVBSNZYQZ-BNZXQDRPSA-N 1 2 624.780 0.180 1 0 KCAFLO Cc1cc(N2CCN(S(C)(=O)=O)[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2cc[nH+]c2)n1 ZINC000058503245 562698299 /nfs/dbraw/zinc/69/82/99/562698299.db2.gz DKDAINNDAVRQIB-SFHVURJKSA-N 1 2 513.580 0.856 1 0 KCAFLO C[C@@H](NC(=O)c1cc(NC(=O)c2cc(NC(=O)CNC(N)=[NH2+])cn2C)cn1C)C(=O)N[C@H](C)C(=O)OC(C)(C)C ZINC000058548447 562699131 /nfs/dbraw/zinc/69/91/31/562699131.db2.gz ZHNDEXGOVQQIKA-ZIAGYGMSSA-N 1 2 559.628 0.002 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O ZINC000058609017 562701035 /nfs/dbraw/zinc/70/10/35/562701035.db2.gz BUNGEELOKQEYSB-RYYUOTHYSA-N 1 2 696.850 0.083 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O ZINC000058609017 562701034 /nfs/dbraw/zinc/70/10/34/562701034.db2.gz BUNGEELOKQEYSB-RYYUOTHYSA-N 1 2 696.850 0.083 1 0 KCAFLO O=C1[C@@H]2[C@H]3[C@@H]([C@@H]2C(=O)N1C[NH+]1CCSCC1)[C@H]1C=C[C@@H]3[C@H]2C(=O)N(CN3CCSCC3)C(=O)[C@H]21 ZINC000058643598 562701256 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/nfs/dbraw/zinc/71/87/16/562718716.db2.gz YCDOAMXFXYCJKQ-UHFFFAOYSA-N 1 2 505.992 0.102 1 0 KCAFLO COC(=O)[C@H](NC(=O)C[NH+]1CCOCCOCCN(CC(=O)N[C@H](C(=O)OC)c2ccccc2)CCOCCOCC1)c1ccccc1 ZINC000072106830 562721130 /nfs/dbraw/zinc/72/11/30/562721130.db2.gz GXHMDNUDJASZBX-MEKGRNQZSA-N 1 2 672.776 0.731 1 0 KCAFLO COC(=O)[C@H](NC(=O)CN1CCOCCOCC[NH+](CC(=O)N[C@H](C(=O)OC)c2ccccc2)CCOCCOCC1)c1ccccc1 ZINC000072106830 562721129 /nfs/dbraw/zinc/72/11/29/562721129.db2.gz GXHMDNUDJASZBX-MEKGRNQZSA-N 1 2 672.776 0.731 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)NCc2ccccc2)CCCC1 ZINC000072135033 562727478 /nfs/dbraw/zinc/72/74/78/562727478.db2.gz ORZMTTBNQZGLLD-YGPDHOBYSA-N 1 2 664.808 0.840 1 0 KCAFLO CC(C)CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)NCc2ccccc2)CCCC1 ZINC000072135033 562727477 /nfs/dbraw/zinc/72/74/77/562727477.db2.gz ORZMTTBNQZGLLD-YGPDHOBYSA-N 1 2 664.808 0.840 1 0 KCAFLO CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)Nc1c(CC)n(C2C[NH+](C)C2)nc1C(N)=O ZINC000073198900 562735878 /nfs/dbraw/zinc/73/58/78/562735878.db2.gz LUZJBGZNFKGQOP-UHFFFAOYSA-N 1 2 548.670 0.403 1 0 KCAFLO COc1cccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c2[nH]c(=O)[nH]c(=O)c2F)C(C)C)c1 ZINC000073222562 562736388 /nfs/dbraw/zinc/73/63/88/562736388.db2.gz KZBMRKOMLLMRGE-ONTIZHBOSA-N 1 2 633.722 0.490 1 0 KCAFLO Cc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c2[nH]c(=O)[nH]c(=O)c2F)C(C)C)cc1 ZINC000073222678 562736364 /nfs/dbraw/zinc/73/63/64/562736364.db2.gz XOCUCQUUMPIFOZ-ONTIZHBOSA-N 1 2 617.723 0.789 1 0 KCAFLO 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)N1CCCCCCC1 ZINC000073223474 562736519 /nfs/dbraw/zinc/73/65/19/562736519.db2.gz DRGXTKBVXOUQJO-LNLFQRSKSA-N 1 2 567.663 0.136 1 0 KCAFLO Cc1ccccc1CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[nH]c(=O)c1F)C(C)C ZINC000073223984 562736555 /nfs/dbraw/zinc/73/65/55/562736555.db2.gz UZBGXYDYCCIVAZ-ONTIZHBOSA-N 1 2 617.723 0.789 1 0 KCAFLO COc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c2[nH]c(=O)[nH]c(=O)c2F)C(C)C)cc1 ZINC000073223986 562736576 /nfs/dbraw/zinc/73/65/76/562736576.db2.gz JUEVEMSAPKACIX-ONTIZHBOSA-N 1 2 633.722 0.490 1 0 KCAFLO 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)N1CCCCCCCC1 ZINC000073224010 562736564 /nfs/dbraw/zinc/73/65/64/562736564.db2.gz ORPMUXBWXXDXKN-BJLQDIEVSA-N 1 2 581.690 0.526 1 0 KCAFLO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)Cc1ccccc1 ZINC000073224079 562736588 /nfs/dbraw/zinc/73/65/88/562736588.db2.gz HFWBRFLREUPEBQ-VABKMULXSA-N 1 2 583.738 0.990 1 0 KCAFLO 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)NC(C)(C)Cc1ccccc1 ZINC000073224082 562736583 /nfs/dbraw/zinc/73/65/83/562736583.db2.gz RQFULLKFHGITED-ZJOUEHCJSA-N 1 2 603.696 0.481 1 0 KCAFLO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC(C)(C)Cc1ccccc1 ZINC000073386539 562738526 /nfs/dbraw/zinc/73/85/26/562738526.db2.gz KHCXEDIOWJMYAO-UFYCRDLUSA-N 1 2 543.673 0.066 1 0 KCAFLO 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)NC(C)(C)Cc1cc(F)cc(F)c1 ZINC000082164857 562741296 /nfs/dbraw/zinc/74/12/96/562741296.db2.gz PQIQYFPRBOLZBV-ZJOUEHCJSA-N 1 2 639.676 0.759 1 0 KCAFLO CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O ZINC000084634880 562745997 /nfs/dbraw/zinc/74/59/97/562745997.db2.gz MEIDFYXKGOBTGS-BRSBDYLESA-N 1 2 591.657 0.244 1 0 KCAFLO CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(N)=O ZINC000084634880 562745996 /nfs/dbraw/zinc/74/59/96/562745996.db2.gz MEIDFYXKGOBTGS-BRSBDYLESA-N 1 2 591.657 0.244 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O ZINC000084739924 562752001 /nfs/dbraw/zinc/75/20/01/562752001.db2.gz CKCITZPMCRNTMC-GSOWEQMBSA-N 1 2 613.760 0.483 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(N)=O ZINC000084739924 562752000 /nfs/dbraw/zinc/75/20/00/562752000.db2.gz CKCITZPMCRNTMC-GSOWEQMBSA-N 1 2 613.760 0.483 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O ZINC000084741044 562752120 /nfs/dbraw/zinc/75/21/20/562752120.db2.gz LKJXIHREYWWQJH-XINBMJEESA-N 1 2 710.877 0.474 1 0 KCAFLO CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(N)=O ZINC000084741044 562752119 /nfs/dbraw/zinc/75/21/19/562752119.db2.gz LKJXIHREYWWQJH-XINBMJEESA-N 1 2 710.877 0.474 1 0 KCAFLO CS(=O)(=O)N1CCC2(C[NH+](Cc3cn4cc(-c5cnc(N)nc5)nc(N5CCOCC5)c4n3)C2)CC1 ZINC000084742423 562752249 /nfs/dbraw/zinc/75/22/49/562752249.db2.gz YVSPGMBGYKAOMM-UHFFFAOYSA-N 1 2 513.628 0.463 1 0 KCAFLO 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(C2N=NC(=S)O2)c1 ZINC000095535762 562753808 /nfs/dbraw/zinc/75/38/08/562753808.db2.gz FXMXRIBGRFQTFW-JYIQTIOUSA-N 1 2 824.893 0.409 1 0 KCAFLO 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(-c2nc(=S)o[nH]2)c1 ZINC000095535772 562753835 /nfs/dbraw/zinc/75/38/35/562753835.db2.gz SLYMHKOICKJMFY-JYIQTIOUSA-N 1 2 824.893 0.409 1 0 KCAFLO 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)N[C@@H](C)c1ccccc1 ZINC000095538218 562754565 /nfs/dbraw/zinc/75/45/65/562754565.db2.gz NKNVZXDWHZNMMD-YPXROBOASA-N 1 2 752.845 0.309 1 0 KCAFLO 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BVPCJACDNLTJEX-YDPTYEFTSA-N 1 2 796.939 0.115 1 0 KCAFLO O=C(N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000095541447 562756091 /nfs/dbraw/zinc/75/60/91/562756091.db2.gz BVPCJACDNLTJEX-YDPTYEFTSA-N 1 2 796.939 0.115 1 0 KCAFLO O=C(N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000095541448 562756105 /nfs/dbraw/zinc/75/61/05/562756105.db2.gz BVPCJACDNLTJEX-RTNMLALUSA-N 1 2 796.939 0.115 1 0 KCAFLO O=C(N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000095541448 562756104 /nfs/dbraw/zinc/75/61/04/562756104.db2.gz BVPCJACDNLTJEX-RTNMLALUSA-N 1 2 796.939 0.115 1 0 KCAFLO CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095542263 562756610 /nfs/dbraw/zinc/75/66/10/562756610.db2.gz YPQFZEWXZJFGOG-HTCODBRUSA-N 1 2 783.034 0.565 1 0 KCAFLO CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(N)=O ZINC000095545798 562758272 /nfs/dbraw/zinc/75/82/72/562758272.db2.gz RXSIQCVCJCHLJO-RETWEOCOSA-N 1 2 811.941 0.663 1 0 KCAFLO CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(N)=O ZINC000095545798 562758271 /nfs/dbraw/zinc/75/82/71/562758271.db2.gz RXSIQCVCJCHLJO-RETWEOCOSA-N 1 2 811.941 0.663 1 0 KCAFLO CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CC(C)C)[C@H](O)CC(N)=O ZINC000095545799 562758280 /nfs/dbraw/zinc/75/82/80/562758280.db2.gz RXSIQCVCJCHLJO-WZFBEMIRSA-N 1 2 811.941 0.663 1 0 KCAFLO CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC(C)C)[C@H](O)CC(N)=O ZINC000095545799 562758279 /nfs/dbraw/zinc/75/82/79/562758279.db2.gz RXSIQCVCJCHLJO-WZFBEMIRSA-N 1 2 811.941 0.663 1 0 KCAFLO CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O ZINC000095545800 562758284 /nfs/dbraw/zinc/75/82/84/562758284.db2.gz RXSIQCVCJCHLJO-MXFPRFFXSA-N 1 2 811.941 0.663 1 0 KCAFLO CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O ZINC000095545800 562758283 /nfs/dbraw/zinc/75/82/83/562758283.db2.gz RXSIQCVCJCHLJO-MXFPRFFXSA-N 1 2 811.941 0.663 1 0 KCAFLO CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(N)=O ZINC000095545801 562758305 /nfs/dbraw/zinc/75/83/05/562758305.db2.gz RXSIQCVCJCHLJO-OEQOVZBGSA-N 1 2 811.941 0.663 1 0 KCAFLO CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(N)=O ZINC000095545801 562758304 /nfs/dbraw/zinc/75/83/04/562758304.db2.gz RXSIQCVCJCHLJO-OEQOVZBGSA-N 1 2 811.941 0.663 1 0 KCAFLO CCNC(=O)[C@@H](NC(=O)Cc1cccs1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3cccs3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095546265 562758433 /nfs/dbraw/zinc/75/84/33/562758433.db2.gz CUBGMDXVITWRSB-QTDZXXNUSA-N 1 2 795.092 0.688 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095559522 562762773 /nfs/dbraw/zinc/76/27/73/562762773.db2.gz GPDRWULXOJRYOR-XHGFRBTRSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095559522 562762772 /nfs/dbraw/zinc/76/27/72/562762772.db2.gz GPDRWULXOJRYOR-XHGFRBTRSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095559760 562762863 /nfs/dbraw/zinc/76/28/63/562762863.db2.gz GPDRWULXOJRYOR-NRWKKYSFSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095559760 562762862 /nfs/dbraw/zinc/76/28/62/562762862.db2.gz GPDRWULXOJRYOR-NRWKKYSFSA-N 1 2 767.929 0.203 1 0 KCAFLO COc1ccc(C=CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC ZINC000095560584 562763105 /nfs/dbraw/zinc/76/31/05/562763105.db2.gz YPLSBIFYFINWIR-IALFWVKVSA-N 1 2 510.595 0.678 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095560610 562763097 /nfs/dbraw/zinc/76/30/97/562763097.db2.gz GPDRWULXOJRYOR-GSOHRVMQSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095560610 562763096 /nfs/dbraw/zinc/76/30/96/562763096.db2.gz GPDRWULXOJRYOR-GSOHRVMQSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095562386 562763660 /nfs/dbraw/zinc/76/36/60/562763660.db2.gz GPDRWULXOJRYOR-MQQHRVRYSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095562386 562763659 /nfs/dbraw/zinc/76/36/59/562763659.db2.gz GPDRWULXOJRYOR-MQQHRVRYSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095562761 562763783 /nfs/dbraw/zinc/76/37/83/562763783.db2.gz GPDRWULXOJRYOR-QXECJTQYSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095562761 562763782 /nfs/dbraw/zinc/76/37/82/562763782.db2.gz GPDRWULXOJRYOR-QXECJTQYSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095563779 562764055 /nfs/dbraw/zinc/76/40/55/562764055.db2.gz GPDRWULXOJRYOR-WIZBGRBJSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095563779 562764054 /nfs/dbraw/zinc/76/40/54/562764054.db2.gz GPDRWULXOJRYOR-WIZBGRBJSA-N 1 2 767.929 0.203 1 0 KCAFLO 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](CCCC[NH3+])C(=O)[O-] ZINC000095563993 562764125 /nfs/dbraw/zinc/76/41/25/562764125.db2.gz LLQXFRYCFVKUBM-BBWZNALJSA-N 1 2 785.944 0.117 1 0 KCAFLO 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](CCCC[NH3+])C(=O)[O-] ZINC000095563993 562764124 /nfs/dbraw/zinc/76/41/24/562764124.db2.gz LLQXFRYCFVKUBM-BBWZNALJSA-N 1 2 785.944 0.117 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095564063 562764158 /nfs/dbraw/zinc/76/41/58/562764158.db2.gz GPDRWULXOJRYOR-OMYAVGPNSA-N 1 2 767.929 0.203 1 0 KCAFLO 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]1CCCCNC1=O ZINC000095564063 562764157 /nfs/dbraw/zinc/76/41/57/562764157.db2.gz GPDRWULXOJRYOR-OMYAVGPNSA-N 1 2 767.929 0.203 1 0 KCAFLO S=c1[nH]cnc2c1ncn2CCOCCOCCn1cc(COCCOCCOCCNc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)nn1 ZINC000095564166 562764237 /nfs/dbraw/zinc/76/42/37/562764237.db2.gz TZAJEQPWRQXZKI-UHFFFAOYSA-N 1 2 745.868 0.334 1 0 KCAFLO S=c1[nH]cnc2c1ncn2CCOCCOCCn1cc(COCCOCCOCCNc2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)nn1 ZINC000095564166 562764235 /nfs/dbraw/zinc/76/42/35/562764235.db2.gz TZAJEQPWRQXZKI-UHFFFAOYSA-N 1 2 745.868 0.334 1 0 KCAFLO CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1C[NH2+]CC(=O)Nc1nnc(S(N)(=O)=O)s1 ZINC000095581056 562772053 /nfs/dbraw/zinc/77/20/53/562772053.db2.gz TVYKBRTWXNOVAK-ZWNCWWGMSA-N 1 2 519.646 0.140 1 0 KCAFLO CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000095582597 562772650 /nfs/dbraw/zinc/77/26/50/562772650.db2.gz ZTHUHHPGJARBOR-RHBSMATHSA-N 1 2 631.771 0.294 1 0 KCAFLO COc1cccc2cc(C[NH2+]Cc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(=O)oc21 ZINC000095602544 562780104 /nfs/dbraw/zinc/78/01/04/562780104.db2.gz FNZGUQDFLUAMQC-DFQSSKMNSA-N 1 2 510.507 0.362 1 0 KCAFLO CCOc1cccc2cc(C[NH2+]Cc3cn([C@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@@H]4CO)nn3)c(=O)oc21 ZINC000095605805 562781728 /nfs/dbraw/zinc/78/17/28/562781728.db2.gz RULBOOCDYIVNSS-CEWLAPEOSA-N 1 2 524.534 0.753 1 0 KCAFLO O=C([C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O)N1CC[NH+](CCOCCO)CC1 ZINC000095606112 562781921 /nfs/dbraw/zinc/78/19/21/562781921.db2.gz CYHLISRFWYDECV-XKFGMTSSSA-N 1 2 765.912 0.939 1 0 KCAFLO O=C([C@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O)N1CC[NH+](CCOCCO)CC1 ZINC000095606113 562781930 /nfs/dbraw/zinc/78/19/30/562781930.db2.gz CYHLISRFWYDECV-LMRGIEGSSA-N 1 2 765.912 0.939 1 0 KCAFLO O=C(N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000095607916 562783256 /nfs/dbraw/zinc/78/32/56/562783256.db2.gz WTKGBRNASVNILX-CHQNGUEUSA-N 1 2 794.923 0.323 1 0 KCAFLO O=C(N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000095607916 562783255 /nfs/dbraw/zinc/78/32/55/562783255.db2.gz WTKGBRNASVNILX-CHQNGUEUSA-N 1 2 794.923 0.323 1 0 KCAFLO 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(OC(F)(F)F)c1 ZINC000095608096 562783363 /nfs/dbraw/zinc/78/33/63/562783363.db2.gz WOXJXHWLLGQBBZ-WBAQKLHDSA-N 1 2 748.764 0.554 1 0 KCAFLO Nc1nc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(=O)NCC[NH+]2CCOCC2)cs1 ZINC000095610442 562784399 /nfs/dbraw/zinc/78/43/99/562784399.db2.gz LYVZSVCULJMKJF-YDPTYEFTSA-N 1 2 793.026 0.185 1 0 KCAFLO CCNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)c3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1 ZINC000095610553 562784482 /nfs/dbraw/zinc/78/44/82/562784482.db2.gz MXNDJZKEFYGXNY-BNFGRBGVSA-N 1 2 754.980 0.708 1 0 KCAFLO CN(C)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)N(C)C)SC2(C)C)C(C)(C)S1 ZINC000095610744 562784588 /nfs/dbraw/zinc/78/45/88/562784588.db2.gz ONTDUWVAEQZOGD-VPKQJOIYSA-N 1 2 783.034 0.470 1 0 KCAFLO O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCC[C@H](C[NH+]2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O)OCCN1CCOCC1 ZINC000095611314 562784960 /nfs/dbraw/zinc/78/49/60/562784960.db2.gz BATHXHHTBDJHHT-RNPUFIIPSA-N 1 2 773.925 0.928 1 0 KCAFLO CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC1=O ZINC000095612867 562785888 /nfs/dbraw/zinc/78/58/88/562785888.db2.gz XROZPEWVOVZNTE-YXKTVTGNSA-N 1 2 769.904 0.048 1 0 KCAFLO CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC1=O ZINC000095612867 562785887 /nfs/dbraw/zinc/78/58/87/562785887.db2.gz XROZPEWVOVZNTE-YXKTVTGNSA-N 1 2 769.904 0.048 1 0 KCAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000095680122 562788366 /nfs/dbraw/zinc/78/83/66/562788366.db2.gz IUHQCDZLRCFCJM-YFNVTMOMSA-N 1 2 561.684 0.018 1 0 KCAFLO CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000095680122 562788365 /nfs/dbraw/zinc/78/83/65/562788365.db2.gz IUHQCDZLRCFCJM-YFNVTMOMSA-N 1 2 561.684 0.018 1 0 KCAFLO O[C@@H](COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1)C[NH+]1CCOCC1 ZINC000096271518 562793842 /nfs/dbraw/zinc/79/38/42/562793842.db2.gz CSAWVAZRNMMTSW-GOSISDBHSA-N 1 2 576.605 0.893 1 0 KCAFLO O[C@H](COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1)C[NH+]1CCOCC1 ZINC000096271519 562793840 /nfs/dbraw/zinc/79/38/40/562793840.db2.gz CSAWVAZRNMMTSW-SFHVURJKSA-N 1 2 576.605 0.893 1 0 KCAFLO CS(=O)(=O)N1CCN(C[C@H](O)C[NH+]2CCC(CNC(=O)c3cccc4nc(C5CC5)[nH]c43)CC2)CC1 ZINC000096272881 562794345 /nfs/dbraw/zinc/79/43/45/562794345.db2.gz GKXVRBQVTDCQMA-HXUWFJFHSA-N 1 2 518.684 0.820 1 0 KCAFLO CS(=O)(=O)N1CCN(C[C@H](O)C[NH+]2CCC(CNC(=O)c3cccc4[nH]c(C5CC5)nc43)CC2)CC1 ZINC000096272881 562794344 /nfs/dbraw/zinc/79/43/44/562794344.db2.gz GKXVRBQVTDCQMA-HXUWFJFHSA-N 1 2 518.684 0.820 1 0 KCAFLO CS(=O)(=O)N1CCN(C[C@@H](O)C[NH+]2CCC(CNC(=O)c3cccc4nc(C5CC5)[nH]c43)CC2)CC1 ZINC000096272882 562794306 /nfs/dbraw/zinc/79/43/06/562794306.db2.gz GKXVRBQVTDCQMA-FQEVSTJZSA-N 1 2 518.684 0.820 1 0 KCAFLO CS(=O)(=O)N1CCN(C[C@@H](O)C[NH+]2CCC(CNC(=O)c3cccc4[nH]c(C5CC5)nc43)CC2)CC1 ZINC000096272882 562794305 /nfs/dbraw/zinc/79/43/05/562794305.db2.gz GKXVRBQVTDCQMA-FQEVSTJZSA-N 1 2 518.684 0.820 1 0 KCAFLO CCc1nc2cccc(C(=O)NCC3CC[NH+](C[C@H](O)CN4CCN(S(C)(=O)=O)CC4)CC3)c2[nH]1 ZINC000096272885 562794312 /nfs/dbraw/zinc/79/43/12/562794312.db2.gz RGFKOYDSKUBPIE-IBGZPJMESA-N 1 2 506.673 0.505 1 0 KCAFLO CCc1nc2c(cccc2C(=O)NCC2CC[NH+](C[C@H](O)CN3CCN(S(C)(=O)=O)CC3)CC2)[nH]1 ZINC000096272885 562794311 /nfs/dbraw/zinc/79/43/11/562794311.db2.gz RGFKOYDSKUBPIE-IBGZPJMESA-N 1 2 506.673 0.505 1 0 KCAFLO CCc1nc2cccc(C(=O)NCC3CC[NH+](C[C@@H](O)CN4CCN(S(C)(=O)=O)CC4)CC3)c2[nH]1 ZINC000096272886 562794348 /nfs/dbraw/zinc/79/43/48/562794348.db2.gz RGFKOYDSKUBPIE-LJQANCHMSA-N 1 2 506.673 0.505 1 0 KCAFLO CCc1nc2c(cccc2C(=O)NCC2CC[NH+](C[C@@H](O)CN3CCN(S(C)(=O)=O)CC3)CC2)[nH]1 ZINC000096272886 562794347 /nfs/dbraw/zinc/79/43/47/562794347.db2.gz RGFKOYDSKUBPIE-LJQANCHMSA-N 1 2 506.673 0.505 1 0 KCAFLO O=C1[C@H]2[C@@H](C(=O)N1C[NH+]1CCSCC1)[C@@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(CN3CCSCC3)C(=O)[C@@H]12 ZINC000096904407 562798372 /nfs/dbraw/zinc/79/83/72/562798372.db2.gz ZHGBLCZCVRDEAK-RKBSHRPMSA-N 1 2 502.662 0.263 1 0 KCAFLO C[N@H+]1CCc2cc3c(cc2[C@@H]2O[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c4c5c(ccc4[C@H]21)OCO5)OCO3 ZINC000100771609 571814138 /nfs/dbraw/zinc/81/41/38/571814138.db2.gz LOJGKLLTOGPATF-AXKXVGJWSA-N 1 2 531.514 0.260 1 0 endogenous,in-man KCAFLO C[N@@H+]1CCc2cc3c(cc2[C@@H]2O[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c4c5c(ccc4[C@H]21)OCO5)OCO3 ZINC000100771609 571814135 /nfs/dbraw/zinc/81/41/35/571814135.db2.gz LOJGKLLTOGPATF-AXKXVGJWSA-N 1 2 531.514 0.260 1 0 endogenous,in-man KCAFLO C[N@H+]1CCc2cc3c(cc2[C@H]2O[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c4c5c(ccc4[C@H]21)OCO5)OCO3 ZINC000100771610 571814158 /nfs/dbraw/zinc/81/41/58/571814158.db2.gz LOJGKLLTOGPATF-OOIXESCFSA-N 1 2 531.514 0.260 1 0 endogenous,in-man KCAFLO C[N@@H+]1CCc2cc3c(cc2[C@H]2O[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c4c5c(ccc4[C@H]21)OCO5)OCO3 ZINC000100771610 571814154 /nfs/dbraw/zinc/81/41/54/571814154.db2.gz LOJGKLLTOGPATF-OOIXESCFSA-N 1 2 531.514 0.260 1 0 endogenous,in-man KCAFLO O=C1N=c2cccc(OC[C@@H](O)C[NH2+]C3CCN(c4ccc(C[C@H]5SC(=O)NC5=O)cc4)CC3)c2=N1 ZINC000100878263 562808390 /nfs/dbraw/zinc/80/83/90/562808390.db2.gz CVADJTKHXFHXCN-GHTZIAJQSA-N 1 2 509.588 0.952 1 0 KCAFLO O=C1N=c2cccc(OC[C@@H](O)C[NH2+]C3CCN(c4ccc(C[C@@H]5SC(=O)NC5=O)cc4)CC3)c2=N1 ZINC000100878266 562808364 /nfs/dbraw/zinc/80/83/64/562808364.db2.gz CVADJTKHXFHXCN-RXVVDRJESA-N 1 2 509.588 0.952 1 0 KCAFLO O[C@H]1[C@H](O)[C@@H](O)[C@H]([NH2+]Cc2cn(Cc3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)nn2)[C@@H](O)[C@@H]1O ZINC000101409747 562810576 /nfs/dbraw/zinc/81/05/76/562810576.db2.gz OIFZDLBPIABAJR-YCHSXSCJSA-N 1 2 562.623 0.761 1 0 KCAFLO COc1cc2cc(C)c(C(=O)CCCn3cc[nH+]c3)c(O)c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000103527106 560051138 /nfs/dbraw/zinc/05/11/38/560051138.db2.gz GDBJJOJRHIPTLW-LFDDEIAMSA-O 1 2 503.528 0.320 1 0 biogenic,in-vitro KCAFLO N[C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N(COC(=O)[C@H]([NH3+])Cc3ccccc3)C(=O)[C@H]21 ZINC000105426946 562825260 /nfs/dbraw/zinc/82/52/60/562825260.db2.gz SQYJOKLCBZARSX-TYTGKRKLSA-N 1 2 600.628 0.146 1 0 KCAFLO O=C(c1nn([C@@H]2CCN(CC[NH+]3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112941761 562825854 /nfs/dbraw/zinc/82/58/54/562825854.db2.gz HYFOWZDHZOPTAI-LJQANCHMSA-N 1 2 515.636 0.889 1 0 KCAFLO O=C(c1nn([C@H]2CCN(CC[NH+]3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112941764 562825864 /nfs/dbraw/zinc/82/58/64/562825864.db2.gz HYFOWZDHZOPTAI-IBGZPJMESA-N 1 2 515.636 0.889 1 0 KCAFLO O=C(c1nn(C2CN(CC[NH+]3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112941817 562825843 /nfs/dbraw/zinc/82/58/43/562825843.db2.gz YRFCSVLNUNXFLF-UHFFFAOYSA-N 1 2 501.609 0.499 1 0 KCAFLO Cn1cnc2cc(-c3ccc(N4CC[NH+](CCS(C)(=O)=O)CC4)cc3)nc(N3CC[C@H](CO)C3)c2c1=O ZINC000115624740 562828991 /nfs/dbraw/zinc/82/89/91/562828991.db2.gz QAMYBNCYIBGMAL-IBGZPJMESA-N 1 2 526.663 0.981 1 0 KCAFLO CNC(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)C[N@@H+](C)CC3)C1 ZINC000115669011 562829053 /nfs/dbraw/zinc/82/90/53/562829053.db2.gz XEESEADVQCJXSF-DUVNUKRYSA-N 1 2 534.042 0.947 1 0 KCAFLO CNC(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1 ZINC000115669011 562829052 /nfs/dbraw/zinc/82/90/52/562829052.db2.gz XEESEADVQCJXSF-DUVNUKRYSA-N 1 2 534.042 0.947 1 0 KCAFLO NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cnn(CC[NH+]4CCOCC4)c3)cc2s1)S(=O)(=O)CC1CC1 ZINC000144474852 562836268 /nfs/dbraw/zinc/83/62/68/562836268.db2.gz KBOHFPSILWDLIV-QFIPXVFZSA-N 1 2 596.757 0.763 1 0 KCAFLO NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3cnn(CC[NH+]4CCOCC4)c3)cc2s1)S(=O)(=O)CC1CC1 ZINC000144474852 562836267 /nfs/dbraw/zinc/83/62/67/562836267.db2.gz KBOHFPSILWDLIV-QFIPXVFZSA-N 1 2 596.757 0.763 1 0 KCAFLO NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3cnn(CC[NH+]4CCOCC4)c3)cc2s1)S(=O)(=O)CC1CC1 ZINC000144475058 562836253 /nfs/dbraw/zinc/83/62/53/562836253.db2.gz KBOHFPSILWDLIV-JOCHJYFZSA-N 1 2 596.757 0.763 1 0 KCAFLO NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3cnn(CC[NH+]4CCOCC4)c3)cc2s1)S(=O)(=O)CC1CC1 ZINC000144475058 562836252 /nfs/dbraw/zinc/83/62/52/562836252.db2.gz KBOHFPSILWDLIV-JOCHJYFZSA-N 1 2 596.757 0.763 1 0 KCAFLO NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)CC[NH3+] ZINC000145482641 562837135 /nfs/dbraw/zinc/83/71/35/562837135.db2.gz VUSSSPQHLSKOEZ-NRFANRHFSA-N 1 2 595.725 0.255 1 0 KCAFLO NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)CC[NH3+] ZINC000145482641 562837134 /nfs/dbraw/zinc/83/71/34/562837134.db2.gz VUSSSPQHLSKOEZ-NRFANRHFSA-N 1 2 595.725 0.255 1 0 KCAFLO NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)CC[NH3+] ZINC000145482833 562837169 /nfs/dbraw/zinc/83/71/69/562837169.db2.gz VUSSSPQHLSKOEZ-OAQYLSRUSA-N 1 2 595.725 0.255 1 0 KCAFLO NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1)S(=O)(=O)CC[NH3+] ZINC000145482833 562837168 /nfs/dbraw/zinc/83/71/68/562837168.db2.gz VUSSSPQHLSKOEZ-OAQYLSRUSA-N 1 2 595.725 0.255 1 0 KCAFLO COc1c(OC[C@H](O)C[NH+]2CCOCC2)ccc2c1N=C(NC(=O)c1sc(N)nc1C)N1CCN=C21 ZINC000167349818 562850786 /nfs/dbraw/zinc/85/07/86/562850786.db2.gz DZSUUPYNNLSSRH-CQSZACIVSA-N 1 2 515.596 0.608 1 0 KCAFLO COc1c(OC[C@H](O)C[NH+]2CCOCC2)ccc2c1N=C(NC(=O)c1cnc3[nH]cnc3c1)N1CCN=C21 ZINC000167955706 562851134 /nfs/dbraw/zinc/85/11/34/562851134.db2.gz KRVJWWALNGTYID-MRXNPFEDSA-N 1 2 520.550 0.532 1 0 KCAFLO CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)C(N)=O ZINC000169322019 562856797 /nfs/dbraw/zinc/85/67/97/562856797.db2.gz KEFBSSHVGDDGBG-LJADHVKFSA-N 1 2 840.042 0.638 1 0 KCAFLO CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)C(N)=O ZINC000169322019 562856796 /nfs/dbraw/zinc/85/67/96/562856796.db2.gz KEFBSSHVGDDGBG-LJADHVKFSA-N 1 2 840.042 0.638 1 0 KCAFLO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)C(N)=O ZINC000169322021 562856818 /nfs/dbraw/zinc/85/68/18/562856818.db2.gz NNCYKBFAJPVLSC-IIZANFQQSA-N 1 2 797.062 0.094 1 0 KCAFLO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)C(N)=O ZINC000169322021 562856817 /nfs/dbraw/zinc/85/68/17/562856817.db2.gz NNCYKBFAJPVLSC-IIZANFQQSA-N 1 2 797.062 0.094 1 0 KCAFLO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)C(N)=O ZINC000169328357 562858317 /nfs/dbraw/zinc/85/83/17/562858317.db2.gz RVMSSFFOSSXWAV-QKUYTOGTSA-N 1 2 790.026 0.736 1 0 KCAFLO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)C(N)=O ZINC000169328357 562858316 /nfs/dbraw/zinc/85/83/16/562858316.db2.gz RVMSSFFOSSXWAV-QKUYTOGTSA-N 1 2 790.026 0.736 1 0 KCAFLO CS(=O)(=O)N1CCC[C@H](Nc2nc(N3CCS(=O)(=O)CC3)[nH+]cc2-c2cnc3[nH]ccc3n2)C1 ZINC000169700180 562867615 /nfs/dbraw/zinc/86/76/15/562867615.db2.gz OUAVJOGPQUAXTJ-AWEZNQCLSA-N 1 2 506.614 0.486 1 0 KCAFLO O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC(NC(=O)N3CCN(C(=O)c4ccno4)CC3)CC2)cc1 ZINC000169703292 562868692 /nfs/dbraw/zinc/86/86/92/562868692.db2.gz QQCWXUJNEZPUPV-UHFFFAOYSA-N 1 2 539.637 0.873 1 0 KCAFLO Cn1ccnc1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)CC2)CC1 ZINC000169703293 562868671 /nfs/dbraw/zinc/86/86/71/562868671.db2.gz YJRJKJFXBMZXDR-UHFFFAOYSA-N 1 2 552.680 0.619 1 0 KCAFLO 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](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000195981346 562872439 /nfs/dbraw/zinc/87/24/39/562872439.db2.gz QLFCYFCBEUPIBA-QUQVWLGBSA-N 1 2 688.871 0.939 1 0 KCAFLO 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](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000195981346 562872438 /nfs/dbraw/zinc/87/24/38/562872438.db2.gz QLFCYFCBEUPIBA-QUQVWLGBSA-N 1 2 688.871 0.939 1 0 KCAFLO O=C1[C@H]2[C@@H](C(=O)N1C[NH+]1CCSCC1)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CN3CCSCC3)C(=O)[C@@H]12 ZINC000196861674 562872582 /nfs/dbraw/zinc/87/25/82/562872582.db2.gz ZHGBLCZCVRDEAK-GBGOZXPFSA-N 1 2 502.662 0.263 1 0 KCAFLO CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CC[NH+](C)CC1 ZINC000204166920 562874379 /nfs/dbraw/zinc/87/43/79/562874379.db2.gz TTXHVPPAPYVFPS-LNBJVWSJSA-N 1 2 606.724 0.133 1 0 KCAFLO CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)N[C@@H](C)C(=O)N1CC[NH+](C)CC1 ZINC000204202464 562874427 /nfs/dbraw/zinc/87/44/27/562874427.db2.gz BNUWHUVPEYIVAB-ZCUSHOGSSA-N 1 2 620.751 0.521 1 0 KCAFLO CC(=O)N1CCN(c2cc3c(N[C@@H]4C[C@@H]5CN(S(C)(=O)=O)C[C@@H]5[C@H]4C)c(C(N)=O)c[nH+]n3c2)C1=O ZINC000216534377 562877489 /nfs/dbraw/zinc/87/74/89/562877489.db2.gz ORTGRWHHDWNTIU-AXYPVASZSA-N 1 2 503.585 0.550 1 0 KCAFLO 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](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299832978 562886035 /nfs/dbraw/zinc/88/60/35/562886035.db2.gz UURTZOPSLZMPIR-HPMAGDRPSA-N 1 2 738.887 0.841 1 0 KCAFLO 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](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299832978 562886034 /nfs/dbraw/zinc/88/60/34/562886034.db2.gz UURTZOPSLZMPIR-HPMAGDRPSA-N 1 2 738.887 0.841 1 0 KCAFLO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccccc4Cl)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299860906 562893062 /nfs/dbraw/zinc/89/30/62/562893062.db2.gz JWKSLRKCKNJUQV-QPXQOZNCSA-N 1 2 546.032 0.051 1 0 KCAFLO Cn1cc(NC=O)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCC[NH+]3CCOCC3)n(C)c2)n(C)c1 ZINC000653850095 562915422 /nfs/dbraw/zinc/91/54/22/562915422.db2.gz NWMTYIBOQKQGBX-UHFFFAOYSA-N 1 2 524.582 0.837 1 0 KCAFLO CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCC[N@H+]2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000653870764 562916385 /nfs/dbraw/zinc/91/63/85/562916385.db2.gz UGHKOYZVKRFRNB-CFOQHTLPSA-N 1 2 777.964 0.810 1 0 KCAFLO CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCC[N@@H+]2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000653870764 562916384 /nfs/dbraw/zinc/91/63/84/562916384.db2.gz UGHKOYZVKRFRNB-CFOQHTLPSA-N 1 2 777.964 0.810 1 0 KCAFLO CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCC[N@H+]2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000653870772 562916423 /nfs/dbraw/zinc/91/64/23/562916423.db2.gz VYTXDLACMGUKNI-GMHXWLSASA-N 1 2 747.938 0.715 1 0 KCAFLO CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCC[N@@H+]2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000653870772 562916422 /nfs/dbraw/zinc/91/64/22/562916422.db2.gz VYTXDLACMGUKNI-GMHXWLSASA-N 1 2 747.938 0.715 1 0 KCAFLO CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@H](CC(=O)NCC[NH+]2CCOCC2)C1 ZINC000061922893 562703399 /nfs/dbraw/zinc/70/33/99/562703399.db2.gz OSMOYTXSPBWJHT-NRFANRHFSA-N 1 2 505.660 0.828 3 0 KCAFLO CCN(CC)C(=O)C1=C(C)N(CCCN2CCCC2=O)C(=O)[C@@H](CC(=O)NCC[NH+]2CCOCC2)C1 ZINC000061922895 562703414 /nfs/dbraw/zinc/70/34/14/562703414.db2.gz OSMOYTXSPBWJHT-OAQYLSRUSA-N 1 2 505.660 0.828 3 0 KCAFLO CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCNC(=O)OC(C)(C)C)C(=O)C[NH2+]CCNC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000072126761 562725342 /nfs/dbraw/zinc/72/53/42/562725342.db2.gz GRIWYQPNDWVZJE-PMACEKPBSA-N 1 2 732.840 0.581 3 0 KCAFLO CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCNC(=O)OC(C)(C)C)C(=O)C[NH2+]CCNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000072126761 562725341 /nfs/dbraw/zinc/72/53/41/562725341.db2.gz GRIWYQPNDWVZJE-PMACEKPBSA-N 1 2 732.840 0.581 3 0 KCAFLO CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCNC(=O)OC(C)(C)C)C(=O)C[NH2+]CCNC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000072126761 562725340 /nfs/dbraw/zinc/72/53/40/562725340.db2.gz GRIWYQPNDWVZJE-PMACEKPBSA-N 1 2 732.840 0.581 3 0 KCAFLO CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCNC(=O)OC(C)(C)C)C(=O)C[NH2+]CCNC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C ZINC000072126761 562725339 /nfs/dbraw/zinc/72/53/39/562725339.db2.gz GRIWYQPNDWVZJE-PMACEKPBSA-N 1 2 732.840 0.581 3 0 KCAFLO 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](Cc1ccccc1)C(=O)[O-] ZINC000072126845 562725475 /nfs/dbraw/zinc/72/54/75/562725475.db2.gz YZESZRJUWQUSSD-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](Cc1ccccc1)C(=O)[O-] ZINC000072126845 562725474 /nfs/dbraw/zinc/72/54/74/562725474.db2.gz YZESZRJUWQUSSD-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](Cc1ccccc1)C(=O)[O-] ZINC000072126845 562725473 /nfs/dbraw/zinc/72/54/73/562725473.db2.gz YZESZRJUWQUSSD-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](Cc1ccccc1)C(=O)[O-] ZINC000072126845 562725472 /nfs/dbraw/zinc/72/54/72/562725472.db2.gz YZESZRJUWQUSSD-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072128617 562726163 /nfs/dbraw/zinc/72/61/63/562726163.db2.gz OWBCMFXTUINBBP-RSKVWTTASA-N 1 2 719.804 0.239 3 0 KCAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072128617 562726162 /nfs/dbraw/zinc/72/61/62/562726162.db2.gz OWBCMFXTUINBBP-RSKVWTTASA-N 1 2 719.804 0.239 3 0 KCAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072128617 562726161 /nfs/dbraw/zinc/72/61/61/562726161.db2.gz OWBCMFXTUINBBP-RSKVWTTASA-N 1 2 719.804 0.239 3 0 KCAFLO CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)[O-] ZINC000072128617 562726160 /nfs/dbraw/zinc/72/61/60/562726160.db2.gz OWBCMFXTUINBBP-RSKVWTTASA-N 1 2 719.804 0.239 3 0 KCAFLO 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](CC(C)C)C(=O)[O-] ZINC000072128676 562726219 /nfs/dbraw/zinc/72/62/19/562726219.db2.gz WXSWMZBCWQNLSX-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](CC(C)C)C(=O)[O-] ZINC000072128676 562726218 /nfs/dbraw/zinc/72/62/18/562726218.db2.gz WXSWMZBCWQNLSX-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](CC(C)C)C(=O)[O-] ZINC000072128676 562726217 /nfs/dbraw/zinc/72/62/17/562726217.db2.gz WXSWMZBCWQNLSX-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](CC(C)C)C(=O)[O-] ZINC000072128676 562726216 /nfs/dbraw/zinc/72/62/16/562726216.db2.gz WXSWMZBCWQNLSX-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](CC(C)C)C(=O)[O-] ZINC000072133964 562727020 /nfs/dbraw/zinc/72/70/20/562727020.db2.gz ZTGHHFLSCGUWBT-CMOCDZPBSA-N 1 2 688.831 0.587 3 0 KCAFLO 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](CC(C)C)C(=O)[O-] ZINC000072133964 562727019 /nfs/dbraw/zinc/72/70/19/562727019.db2.gz ZTGHHFLSCGUWBT-CMOCDZPBSA-N 1 2 688.831 0.587 3 0 KCAFLO 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](CC(C)C)C(=O)[O-] ZINC000072133964 562727018 /nfs/dbraw/zinc/72/70/18/562727018.db2.gz ZTGHHFLSCGUWBT-CMOCDZPBSA-N 1 2 688.831 0.587 3 0 KCAFLO 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](CC(C)C)C(=O)[O-] ZINC000072133964 562727017 /nfs/dbraw/zinc/72/70/17/562727017.db2.gz ZTGHHFLSCGUWBT-CMOCDZPBSA-N 1 2 688.831 0.587 3 0 KCAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1c[nH]c2ccccc12)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-] ZINC000072134044 562727158 /nfs/dbraw/zinc/72/71/58/562727158.db2.gz LNGIUODJSOHAAM-RSKVWTTASA-N 1 2 719.804 0.239 3 0 KCAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1c[nH]c2ccccc12)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-] ZINC000072134044 562727157 /nfs/dbraw/zinc/72/71/57/562727157.db2.gz LNGIUODJSOHAAM-RSKVWTTASA-N 1 2 719.804 0.239 3 0 KCAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1c[nH]c2ccccc12)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-] ZINC000072134044 562727156 /nfs/dbraw/zinc/72/71/56/562727156.db2.gz LNGIUODJSOHAAM-RSKVWTTASA-N 1 2 719.804 0.239 3 0 KCAFLO CC(C)C[C@@H](C[NH2+]CC(=O)[C@H](Cc1c[nH]c2ccccc12)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-] ZINC000072134044 562727155 /nfs/dbraw/zinc/72/71/55/562727155.db2.gz LNGIUODJSOHAAM-RSKVWTTASA-N 1 2 719.804 0.239 3 0 KCAFLO 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](Cc1ccccc1)C(=O)[O-] ZINC000072134848 562727362 /nfs/dbraw/zinc/72/73/62/562727362.db2.gz QPRJPRIULQIGOB-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](Cc1ccccc1)C(=O)[O-] ZINC000072134848 562727361 /nfs/dbraw/zinc/72/73/61/562727361.db2.gz QPRJPRIULQIGOB-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](Cc1ccccc1)C(=O)[O-] ZINC000072134848 562727360 /nfs/dbraw/zinc/72/73/60/562727360.db2.gz QPRJPRIULQIGOB-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO 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](Cc1ccccc1)C(=O)[O-] ZINC000072134848 562727359 /nfs/dbraw/zinc/72/73/59/562727359.db2.gz QPRJPRIULQIGOB-LFBFJMOVSA-N 1 2 722.848 0.783 3 0 KCAFLO