smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]([NH3+])Cc2c[nH+]cn2C)CC1 ZINC000003948213 552423464 /nfs/dbraw/zinc/42/34/64/552423464.db2.gz GULVVTHHUIIMRL-WUFINQPMSA-N 2 2 559.711 2.956 50 0 in-vitro KFAALP COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C ZINC000004059831 552431919 /nfs/dbraw/zinc/43/19/19/552431919.db2.gz CEFIKNVKGSMLOV-LJWNLINESA-N 2 2 598.789 2.567 50 0 KFAALP COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])CC(C)C ZINC000004059832 552431950 /nfs/dbraw/zinc/43/19/50/552431950.db2.gz CEFIKNVKGSMLOV-UNFRKHOWSA-N 2 2 598.789 2.567 50 0 KFAALP COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])CC(C)C ZINC000004059833 552431838 /nfs/dbraw/zinc/43/18/38/552431838.db2.gz CEFIKNVKGSMLOV-PUHABZHSSA-N 2 2 598.789 2.567 50 0 KFAALP COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([NH3+])CC(C)C ZINC000004059834 552431886 /nfs/dbraw/zinc/43/18/86/552431886.db2.gz CEFIKNVKGSMLOV-VIJSPRBVSA-N 2 2 598.789 2.567 50 0 KFAALP COc1cccc(C[NH2+][C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([NH2+]Cc5cccc(OC)c5OC)C4=O)cc3)C2=O)c1OC ZINC000008412237 553010028 /nfs/dbraw/zinc/01/00/28/553010028.db2.gz NQKQKFIAUROWOV-DNQXCXABSA-N 2 2 602.644 2.564 50 0 KFAALP CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)NCCC[NH+]3CCC([NH+]4CCCCC4)CC3)c(O)c2c1 ZINC000008811137 553148795 /nfs/dbraw/zinc/14/87/95/553148795.db2.gz ZFRNQNWBLCBQAF-UHFFFAOYSA-N 2 2 531.723 2.629 50 0 KFAALP CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)nc(C)n3n2)cc1 ZINC000009727777 553302140 /nfs/dbraw/zinc/30/21/40/553302140.db2.gz USWBPFMWOIEMBL-UHFFFAOYSA-N 2 2 519.694 2.885 50 0 KFAALP COc1ccc(/C=C/C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000012167853 1059463156 /nfs/dbraw/zinc/46/31/56/1059463156.db2.gz BLJAERYQAZPFJX-UJZCAVEWSA-N 2 2 506.647 2.642 50 0 KFAALP COc1ccc(/C=C/C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000012167853 1059463150 /nfs/dbraw/zinc/46/31/50/1059463150.db2.gz BLJAERYQAZPFJX-UJZCAVEWSA-N 2 2 506.647 2.642 50 0 KFAALP COc1ccc(/C=C/C(=O)N2CC[NH+](CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000012167860 1059463501 /nfs/dbraw/zinc/46/35/01/1059463501.db2.gz BLJAERYQAZPFJX-BPWUHNBSSA-N 2 2 506.647 2.642 50 0 KFAALP COc1ccc(/C=C/C(=O)N2CC[NH+](CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000012167860 1059463485 /nfs/dbraw/zinc/46/34/85/1059463485.db2.gz BLJAERYQAZPFJX-BPWUHNBSSA-N 2 2 506.647 2.642 50 0 KFAALP C[NH+]1CCN(C(=O)c2cc(Oc3c(F)c(F)c(F)c(F)c3F)cc(C(=O)N3CC[NH+](C)CC3)c2)CC1 ZINC000013138833 553453792 /nfs/dbraw/zinc/45/37/92/553453792.db2.gz RTPFYBFBEIBBSN-UHFFFAOYSA-N 2 2 512.479 2.950 50 0 KFAALP O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCCCC2)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCCCC2)cc1 ZINC000013549888 553470279 /nfs/dbraw/zinc/47/02/79/553470279.db2.gz WDDDEGWQAMRTDL-PSWAGMNNSA-N 2 2 532.703 2.971 50 0 KFAALP COc1ccccc1CCC(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014880811 1059464505 /nfs/dbraw/zinc/46/45/05/1059464505.db2.gz ZDQWYWMWEACQCK-VWLOTQADSA-N 2 2 508.663 2.561 50 0 KFAALP COc1ccccc1CCC(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014880811 1059464500 /nfs/dbraw/zinc/46/45/00/1059464500.db2.gz ZDQWYWMWEACQCK-VWLOTQADSA-N 2 2 508.663 2.561 50 0 KFAALP COc1ccccc1CCC(=O)N1CC[NH+](CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014880813 1059762634 /nfs/dbraw/zinc/76/26/34/1059762634.db2.gz ZDQWYWMWEACQCK-RUZDIDTESA-N 2 2 508.663 2.561 50 0 KFAALP COc1ccccc1CCC(=O)N1CC[NH+](CCOc2cccc(C[N@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000014880813 1059762621 /nfs/dbraw/zinc/76/26/21/1059762621.db2.gz ZDQWYWMWEACQCK-RUZDIDTESA-N 2 2 508.663 2.561 50 0 KFAALP Cc1cc(N2CC[NH+](C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)[nH+]1 ZINC000017012787 553586254 /nfs/dbraw/zinc/58/62/54/553586254.db2.gz HKDXYQUFPHSLST-UHFFFAOYSA-N 2 2 508.648 2.840 50 0 KFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020289587 553634752 /nfs/dbraw/zinc/63/47/52/553634752.db2.gz YKSZQKMGCLKIQI-GBXCKJPGSA-N 2 2 501.697 2.583 50 0 KFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@H](c1cccs1)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020289590 553634758 /nfs/dbraw/zinc/63/47/58/553634758.db2.gz YKSZQKMGCLKIQI-HYBUGGRVSA-N 2 2 501.697 2.583 50 0 KFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020289593 553634687 /nfs/dbraw/zinc/63/46/87/553634687.db2.gz YKSZQKMGCLKIQI-RDPSFJRHSA-N 2 2 501.697 2.583 50 0 KFAALP CC[NH+](CC)CCNC(=O)C(=O)N[C@H](C)[C@@H](c1cccs1)[NH+]1CCN(c2ccccc2OC)CC1 ZINC000020289596 553634648 /nfs/dbraw/zinc/63/46/48/553634648.db2.gz YKSZQKMGCLKIQI-YKSBVNFPSA-N 2 2 501.697 2.583 50 0 KFAALP O=C(C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)NCCC[NH+]1CCN(Cc2ccccc2)CC1 ZINC000020682870 553688237 /nfs/dbraw/zinc/68/82/37/553688237.db2.gz IVTOATIZOQWGOM-MHZLTWQESA-N 2 2 500.647 2.728 50 0 KFAALP O=C(C[C@@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020682870 553688235 /nfs/dbraw/zinc/68/82/35/553688235.db2.gz IVTOATIZOQWGOM-MHZLTWQESA-N 2 2 500.647 2.728 50 0 KFAALP O=C(C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)NCCC[NH+]1CCN(Cc2ccccc2)CC1 ZINC000020682878 553688213 /nfs/dbraw/zinc/68/82/13/553688213.db2.gz IVTOATIZOQWGOM-HHHXNRCGSA-N 2 2 500.647 2.728 50 0 KFAALP O=C(C[C@H](C(=O)N1CCc2ccccc21)n1cc[nH+]c1)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020682878 553688210 /nfs/dbraw/zinc/68/82/10/553688210.db2.gz IVTOATIZOQWGOM-HHHXNRCGSA-N 2 2 500.647 2.728 50 0 KFAALP O=C1c2cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2-c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000029747779 553848621 /nfs/dbraw/zinc/84/86/21/553848621.db2.gz OIIQWIABYRYSGF-UHFFFAOYSA-N 2 2 630.752 2.710 50 0 KFAALP CC[NH+]1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(CC(C)C)cc3)c2)CC1 ZINC000033033424 553892605 /nfs/dbraw/zinc/89/26/05/553892605.db2.gz WMLSCNGZAUVOKC-UHFFFAOYSA-N 2 2 513.708 2.873 50 0 KFAALP O=C(Nc1snnc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033436174 553960366 /nfs/dbraw/zinc/96/03/66/553960366.db2.gz AOLNZWSDGKAAGB-UHFFFAOYSA-N 2 2 505.648 2.846 50 0 KFAALP COc1cccc(C[NH+]2CCN(c3nc(CN4CC[NH+](Cc5ccc(F)cc5)CC4)cc(=O)[nH]3)CC2)c1 ZINC000035926844 554100922 /nfs/dbraw/zinc/10/09/22/554100922.db2.gz VOPDIEHQPAJWMG-UHFFFAOYSA-N 2 2 506.626 2.558 50 0 KFAALP C[NH+]1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)n2)CC1 ZINC000036045200 554153520 /nfs/dbraw/zinc/15/35/20/554153520.db2.gz WZQLTDZIGGHWKZ-UHFFFAOYSA-N 2 2 524.613 2.602 50 0 KFAALP C[NH+]1CCN(c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)n2)CC1 ZINC000036065129 554163805 /nfs/dbraw/zinc/16/38/05/554163805.db2.gz DMEAFTYVJDCUMK-UHFFFAOYSA-N 2 2 512.724 2.880 50 0 KFAALP O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036256051 554211026 /nfs/dbraw/zinc/21/10/26/554211026.db2.gz RHZFBRXYJOHOAU-QHCPKHFHSA-N 2 2 521.500 2.604 50 0 KFAALP O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036256054 554211066 /nfs/dbraw/zinc/21/10/66/554211066.db2.gz RHZFBRXYJOHOAU-HSZRJFAPSA-N 2 2 521.500 2.604 50 0 KFAALP CC[NH+]1CCN(C(=O)CCN(CCC[NH+]2CCOCC2)c2nc(-c3ccco3)nc3ccccc32)CC1 ZINC000037383356 554237992 /nfs/dbraw/zinc/23/79/92/554237992.db2.gz FWBJWNCVWITAJE-UHFFFAOYSA-N 2 2 506.651 2.973 50 0 KFAALP COc1cc(Cc2ccc(NC(=O)CSc3nc(N)cc(N)[nH+]3)c(OC)c2)ccc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000059211901 554385274 /nfs/dbraw/zinc/38/52/74/554385274.db2.gz ZYZKLEQQUCEEQL-UHFFFAOYSA-N 2 2 622.737 2.665 50 0 KFAALP O[C@@H](COc1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000064693595 554513657 /nfs/dbraw/zinc/51/36/57/554513657.db2.gz SUSCYIMTNZLQLZ-MEKGRNQZSA-N 2 2 574.766 2.802 50 0 KFAALP O[C@@H](COc1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000064693596 554513728 /nfs/dbraw/zinc/51/37/28/554513728.db2.gz SUSCYIMTNZLQLZ-ROJLCIKYSA-N 2 2 574.766 2.802 50 0 KFAALP O[C@H](COc1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000064693597 554513786 /nfs/dbraw/zinc/51/37/86/554513786.db2.gz SUSCYIMTNZLQLZ-ACHIHNKUSA-N 2 2 574.766 2.802 50 0 KFAALP Cc1ccc(N2CC[NH+](Cc3c(O)c(=O)cc(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)c(C)c1 ZINC000079192370 553668382 /nfs/dbraw/zinc/66/83/82/553668382.db2.gz KBBJCNQSFVYCHP-RPWUZVMVSA-N 2 2 529.685 2.811 50 0 biogenic KFAALP Cc1ccc(N2CC[NH+](Cc3c(O)c(=O)cc(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)c(C)c1 ZINC000079192370 553668379 /nfs/dbraw/zinc/66/83/79/553668379.db2.gz KBBJCNQSFVYCHP-RPWUZVMVSA-N 2 2 529.685 2.811 50 0 biogenic KFAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000079194214 553669323 /nfs/dbraw/zinc/66/93/23/553669323.db2.gz NIVKNYONXLJQNU-RTWAWAEBSA-N 2 2 536.076 2.848 50 0 biogenic KFAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000079194214 553669321 /nfs/dbraw/zinc/66/93/21/553669321.db2.gz NIVKNYONXLJQNU-RTWAWAEBSA-N 2 2 536.076 2.848 50 0 biogenic KFAALP Cc1cccc(N2CC[NH+](Cc3c(O)c(=O)cc(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)c1C ZINC000085875411 553688462 /nfs/dbraw/zinc/68/84/62/553688462.db2.gz VRMJWPCNVNSWBB-RPWUZVMVSA-N 2 2 529.685 2.811 50 0 biogenic KFAALP Cc1cccc(N2CC[NH+](Cc3c(O)c(=O)cc(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)c1C ZINC000085875411 553688461 /nfs/dbraw/zinc/68/84/61/553688461.db2.gz VRMJWPCNVNSWBB-RPWUZVMVSA-N 2 2 529.685 2.811 50 0 biogenic KFAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000085876299 553688892 /nfs/dbraw/zinc/68/88/92/553688892.db2.gz ONMHVCMZDDNGPD-GGAORHGYSA-N 2 2 550.103 2.843 50 0 biogenic KFAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000085876299 553688890 /nfs/dbraw/zinc/68/88/90/553688890.db2.gz ONMHVCMZDDNGPD-GGAORHGYSA-N 2 2 550.103 2.843 50 0 biogenic KFAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000085878203 553689774 /nfs/dbraw/zinc/68/97/74/553689774.db2.gz LAFUCBJSKQCBBO-PKTZIBPZSA-N 2 2 550.103 2.843 50 0 biogenic KFAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000085878203 553689773 /nfs/dbraw/zinc/68/97/73/553689773.db2.gz LAFUCBJSKQCBBO-PKTZIBPZSA-N 2 2 550.103 2.843 50 0 biogenic KFAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000085878990 553689784 /nfs/dbraw/zinc/68/97/84/553689784.db2.gz ASQRHFQXBOSEIC-NOBSUVEMSA-N 2 2 541.696 2.703 50 0 biogenic KFAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000085878990 553689783 /nfs/dbraw/zinc/68/97/83/553689783.db2.gz ASQRHFQXBOSEIC-NOBSUVEMSA-N 2 2 541.696 2.703 50 0 biogenic KFAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000085879873 553690084 /nfs/dbraw/zinc/69/00/84/553690084.db2.gz KBMZAYZENZMWFA-PKTZIBPZSA-N 2 2 580.129 2.722 50 0 biogenic KFAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC[NH+](CCOc2ccccc2Cl)CC1 ZINC000085879873 553690082 /nfs/dbraw/zinc/69/00/82/553690082.db2.gz KBMZAYZENZMWFA-PKTZIBPZSA-N 2 2 580.129 2.722 50 0 biogenic KFAALP Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000085880031 553690099 /nfs/dbraw/zinc/69/00/99/553690099.db2.gz FBZJSHIDSGOJLG-RTWAWAEBSA-N 2 2 536.076 2.848 50 0 biogenic KFAALP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000085880031 553690097 /nfs/dbraw/zinc/69/00/97/553690097.db2.gz FBZJSHIDSGOJLG-RTWAWAEBSA-N 2 2 536.076 2.848 50 0 biogenic KFAALP O=C(NCCC[NH+]1CCOCC1)Nc1ccc(Cc2ccc(NC(=O)NCCC[NH+]3CCOCC3)cc2)cc1 ZINC000090430367 553694810 /nfs/dbraw/zinc/69/48/10/553694810.db2.gz GTEBFXZMIYVNME-UHFFFAOYSA-N 2 2 538.693 2.965 50 0 KFAALP COc1cccc(C[NH2+][C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH2+]Cc5cccc(OC)c5OC)C4=O)cc3)C2=O)c1OC ZINC000096913802 553757827 /nfs/dbraw/zinc/75/78/27/553757827.db2.gz NQKQKFIAUROWOV-ZEQRLZLVSA-N 2 2 602.644 2.564 50 0 KFAALP O=C(CCN(CCC[NH+]1CCOCC1)c1nc(-c2ccc(F)cc2)nc2ccccc21)NCC[NH+]1CCOCC1 ZINC000098009799 554071354 /nfs/dbraw/zinc/07/13/54/554071354.db2.gz ACPWDYGYEUOEJT-UHFFFAOYSA-N 2 2 550.679 2.803 50 0 KFAALP COc1ccc(-c2nc3ccccc3c(N(CCC[NH+]3CCOCC3)CCC(=O)NCC[NH+]3CCOCC3)n2)cc1 ZINC000098009817 554071295 /nfs/dbraw/zinc/07/12/95/554071295.db2.gz KAAAFLVZMHAKHK-UHFFFAOYSA-N 2 2 562.715 2.673 50 0 KFAALP O=C(CCN(CCC[NH+]1CCOCC1)c1nc(-c2cccs2)nc2ccccc21)NCC[NH+]1CCOCC1 ZINC000098009846 554071709 /nfs/dbraw/zinc/07/17/09/554071709.db2.gz VZRGGBDUWYPHTG-UHFFFAOYSA-N 2 2 538.718 2.726 50 0 KFAALP CC[NH+]1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3)n2)CC1 ZINC000098015190 554096880 /nfs/dbraw/zinc/09/68/80/554096880.db2.gz LPCVSWXLGQUVIT-UHFFFAOYSA-N 2 2 538.640 2.992 50 0 KFAALP COc1ccccc1C[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+]Cc4ccccc4OC)C3=O)cc2)C1=O ZINC000100753495 554466667 /nfs/dbraw/zinc/46/66/67/554466667.db2.gz BXBRBVVXOLLZSF-PSWAGMNNSA-N 2 2 542.592 2.547 50 0 KFAALP COc1ccccc1C[NH2+][C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+]Cc4ccccc4OC)C3=O)cc2)C1=O ZINC000100753500 554466773 /nfs/dbraw/zinc/46/67/73/554466773.db2.gz BXBRBVVXOLLZSF-ZEQRLZLVSA-N 2 2 542.592 2.547 50 0 KFAALP COc1ccccc1C[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+]Cc4ccccc4OC)C3=O)cc2)C1=O ZINC000100753507 554466644 /nfs/dbraw/zinc/46/66/44/554466644.db2.gz BXBRBVVXOLLZSF-DNQXCXABSA-N 2 2 542.592 2.547 50 0 KFAALP CC(=O)N1CC[NH+](CCOc2ccc(C3CCN(C4=[NH+]n5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 ZINC000101673084 554826703 /nfs/dbraw/zinc/82/67/03/554826703.db2.gz JMEYDSHPKCSIJC-UHFFFAOYSA-N 2 2 519.572 2.827 50 0 in-man KFAALP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1OC ZINC000102382340 554918595 /nfs/dbraw/zinc/91/85/95/554918595.db2.gz DINVNCMTCHXWMP-IZZNHLLZSA-N 2 2 550.700 2.718 50 0 KFAALP O=C(c1ccccc1)N1CC[NH+](CC[C@@H](O)COc2ccc(OC[C@@H](O)CC[NH+]3CCN(C(=O)c4ccccc4)CC3)cc2)CC1 ZINC000102448205 554931028 /nfs/dbraw/zinc/93/10/28/554931028.db2.gz JIDZGGPXUDKLPQ-MEKGRNQZSA-N 2 2 630.786 2.862 50 0 KFAALP O=C(c1ccccc1)N1CC[NH+](CC[C@@H](O)COc2ccc(OC[C@H](O)CC[NH+]3CCN(C(=O)c4ccccc4)CC3)cc2)CC1 ZINC000102448208 554931074 /nfs/dbraw/zinc/93/10/74/554931074.db2.gz JIDZGGPXUDKLPQ-ROJLCIKYSA-N 2 2 630.786 2.862 50 0 KFAALP O=C(c1ccccc1)N1CC[NH+](CC[C@H](O)COc2ccc(OC[C@@H](O)CC[NH+]3CCN(C(=O)c4ccccc4)CC3)cc2)CC1 ZINC000102448212 554930974 /nfs/dbraw/zinc/93/09/74/554930974.db2.gz JIDZGGPXUDKLPQ-ACHIHNKUSA-N 2 2 630.786 2.862 50 0 KFAALP C[N@@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1 ZINC000102497198 554941000 /nfs/dbraw/zinc/94/10/00/554941000.db2.gz CTIWMYMFZIHZLF-UHFFFAOYSA-N 2 2 533.654 2.747 50 0 KFAALP C[N@H+](Cc1cc2ccccc2s1)Cc1ccc(OCC[NH+]2CCN(C(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1 ZINC000102497198 554940997 /nfs/dbraw/zinc/94/09/97/554940997.db2.gz CTIWMYMFZIHZLF-UHFFFAOYSA-N 2 2 533.654 2.747 50 0 KFAALP O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCOCC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000102895774 555135223 /nfs/dbraw/zinc/13/52/23/555135223.db2.gz PLSXFLIPTWICRD-UHFFFAOYSA-N 2 2 537.686 2.682 50 0 KFAALP COc1cccc(C[NH2+][C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH2+]Cc5cccc(OC)c5OC)C4=O)cc3)C2=O)c1OC ZINC000103128851 555297227 /nfs/dbraw/zinc/29/72/27/555297227.db2.gz NQKQKFIAUROWOV-PSWAGMNNSA-N 2 2 602.644 2.564 50 0 KFAALP COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(CNC(=O)C[NH+]3CCCCC3)c3c(c2OC)OCO3)CC[N@@H+]1C ZINC000114383982 571443362 /nfs/dbraw/zinc/44/33/62/571443362.db2.gz IULJHHOWJRIJBH-RPBOFIJWSA-N 2 2 567.639 2.984 50 0 KFAALP COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(CNC(=O)C[NH+]3CCCCC3)c3c(c2OC)OCO3)CC[N@H+]1C ZINC000114383982 571443361 /nfs/dbraw/zinc/44/33/61/571443361.db2.gz IULJHHOWJRIJBH-RPBOFIJWSA-N 2 2 567.639 2.984 50 0 KFAALP COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(c(CNC(=O)C[NH+]3CCCCC3)c3c(c2OC)OCO3)CC[N@@H+]1C ZINC000146396239 571456770 /nfs/dbraw/zinc/45/67/70/571456770.db2.gz IULJHHOWJRIJBH-DQEYMECFSA-N 2 2 567.639 2.984 50 0 KFAALP COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1c2c(c(CNC(=O)C[NH+]3CCCCC3)c3c(c2OC)OCO3)CC[N@H+]1C ZINC000146396239 571456768 /nfs/dbraw/zinc/45/67/68/571456768.db2.gz IULJHHOWJRIJBH-DQEYMECFSA-N 2 2 567.639 2.984 50 0 KFAALP O=c1cc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)c1O ZINC000253412864 572288182 /nfs/dbraw/zinc/28/81/82/572288182.db2.gz SHQYQTDTNNGVMJ-KRUXHUPTSA-N 2 2 528.653 2.957 50 0 KFAALP O=c1cc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)oc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)c1O ZINC000253412864 572288180 /nfs/dbraw/zinc/28/81/80/572288180.db2.gz SHQYQTDTNNGVMJ-KRUXHUPTSA-N 2 2 528.653 2.957 50 0 KFAALP COc1cccc(C[N@H+]2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CCNC(=O)CC2)c1OC ZINC000257181543 1059045016 /nfs/dbraw/zinc/04/50/16/1059045016.db2.gz NIKBCZUWQQIGDZ-JOCHJYFZSA-N 2 2 509.651 2.556 50 0 KFAALP COc1cccc(C[N@@H+]2CCC[C@@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CCNC(=O)CC2)c1OC ZINC000257181543 1059044995 /nfs/dbraw/zinc/04/49/95/1059044995.db2.gz NIKBCZUWQQIGDZ-JOCHJYFZSA-N 2 2 509.651 2.556 50 0 KFAALP COc1cccc(C[N@H+]2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CCNC(=O)CC2)c1OC ZINC000257181544 1059044857 /nfs/dbraw/zinc/04/48/57/1059044857.db2.gz NIKBCZUWQQIGDZ-QFIPXVFZSA-N 2 2 509.651 2.556 50 0 KFAALP COc1cccc(C[N@@H+]2CCC[C@H](C(=O)N3CCN(c4cccc[nH+]4)CC3)CCNC(=O)CC2)c1OC ZINC000257181544 1059044832 /nfs/dbraw/zinc/04/48/32/1059044832.db2.gz NIKBCZUWQQIGDZ-QFIPXVFZSA-N 2 2 509.651 2.556 50 0 KFAALP COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)[N@H+](C3CC[NH+](Cc4ccccc4)CC3)C2)nn1 ZINC000299763999 572135004 /nfs/dbraw/zinc/13/50/04/572135004.db2.gz IQROMNXWEMJGHX-VPUSJEBWSA-N 2 2 534.636 2.843 50 0 KFAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)[NH+](C/C=C/c3ccccc3OC)C2)nn1 ZINC000299784147 572136310 /nfs/dbraw/zinc/13/63/10/572136310.db2.gz ONIQCKOBJXKJPR-DQUUYOLTSA-N 2 2 536.677 2.783 50 0 KFAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)[NH+](C/C=C/c3ccccc3OC)C2)nn1 ZINC000299784147 572136307 /nfs/dbraw/zinc/13/63/07/572136307.db2.gz ONIQCKOBJXKJPR-DQUUYOLTSA-N 2 2 536.677 2.783 50 0 KFAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@H]34)[N@@H+](C/C=C/c3ccccc3OC)C2)nn1 ZINC000299784147 572136303 /nfs/dbraw/zinc/13/63/03/572136303.db2.gz ONIQCKOBJXKJPR-DQUUYOLTSA-N 2 2 536.677 2.783 50 0 KFAALP COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[NH+]4CCCC[C@H]34)[N@H+](C/C=C/c3ccccc3OC)C2)nn1 ZINC000299784147 572136299 /nfs/dbraw/zinc/13/62/99/572136299.db2.gz ONIQCKOBJXKJPR-DQUUYOLTSA-N 2 2 536.677 2.783 50 0 KFAALP COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2c(c(CNC(=O)C[NH+]3CCCCC3)c3c(c2OC)OCO3)CC[N@@H+]1C ZINC000299804210 572138239 /nfs/dbraw/zinc/13/82/39/572138239.db2.gz IULJHHOWJRIJBH-JWQCQUIFSA-N 2 2 567.639 2.984 50 0 KFAALP COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2c(c(CNC(=O)C[NH+]3CCCCC3)c3c(c2OC)OCO3)CC[N@H+]1C ZINC000299804210 572138236 /nfs/dbraw/zinc/13/82/36/572138236.db2.gz IULJHHOWJRIJBH-JWQCQUIFSA-N 2 2 567.639 2.984 50 0 KFAALP COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(c(CNC(=O)C[NH+]3CCCCC3)c3c(c2OC)OCO3)CC[N@@H+]1C ZINC000299804211 572138116 /nfs/dbraw/zinc/13/81/16/572138116.db2.gz IULJHHOWJRIJBH-LOSJGSFVSA-N 2 2 567.639 2.984 50 0 KFAALP COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1c2c(c(CNC(=O)C[NH+]3CCCCC3)c3c(c2OC)OCO3)CC[N@H+]1C ZINC000299804211 572138113 /nfs/dbraw/zinc/13/81/13/572138113.db2.gz IULJHHOWJRIJBH-LOSJGSFVSA-N 2 2 567.639 2.984 50 0 KFAALP C[NH+]1CCC(C(=O)NCCCn2cc[nH+]c2)(N(CCc2c[nH]c3ccccc23)C(=O)CN2C(=O)c3ccccc3C2=O)CC1 ZINC000575443905 1059436349 /nfs/dbraw/zinc/43/63/49/1059436349.db2.gz VNZMYQKLIAGRTO-UHFFFAOYSA-N 2 2 595.704 2.703 50 0 KFAALP