smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc(C(NCCCCC[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000004552080 552466420 /nfs/dbraw/zinc/46/64/20/552466420.db2.gz MUURRXCKVZPVOK-UHFFFAOYSA-N 1 3 586.823 9.320 50 0 KKAAHO CCCCOc1ccc(C(=O)[C@H](CC[C@@H](CN2CCCCC2)C(=O)c2ccc(OCCCC)cc2)C[NH+]2CCCCC2)cc1 ZINC000095785648 553713117 /nfs/dbraw/zinc/71/31/17/553713117.db2.gz JCFZFJXVZYBZTM-AQOUDTPCSA-N 1 3 604.876 8.094 50 0 KKAAHO CCCCOc1ccc(C(=O)[C@H](CC[C@@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCCCC)cc2)CN2CCCCC2)cc1 ZINC000095785648 553713122 /nfs/dbraw/zinc/71/31/22/553713122.db2.gz JCFZFJXVZYBZTM-AQOUDTPCSA-N 1 3 604.876 8.094 50 0 KKAAHO O[C@@H](COc1ccc(OC[C@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1)CN(Cc1ccccc1)Cc1ccccc1 ZINC000097944140 553768748 /nfs/dbraw/zinc/76/87/48/553768748.db2.gz HOBJQNDPHXNUGP-XPSQVAKYSA-N 1 3 616.802 6.571 50 0 KKAAHO Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)CC1 ZINC000101449882 554775427 /nfs/dbraw/zinc/77/54/27/554775427.db2.gz LZSBFNAZOGRATL-UHFFFAOYSA-N 1 3 549.159 5.976 50 0 KKAAHO Cc1nc(C)c(NC(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1NC(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000101831973 554841630 /nfs/dbraw/zinc/84/16/30/554841630.db2.gz NGIHPSCSJBTFOH-UHFFFAOYSA-N 1 3 569.754 5.271 50 0 KKAAHO Cc1cc(C)nc(S[C@H]2C[C@@H](C(=O)N3CC[NH+](C4C5CC6CC(C5)CC4C6)CC3)N(CC3CCCCC3)C2)n1 ZINC000102031481 554867852 /nfs/dbraw/zinc/86/78/52/554867852.db2.gz FQTKPTHECXOANK-VTEGQJLWSA-N 1 3 551.845 5.178 50 0 KKAAHO CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000102406052 554920892 /nfs/dbraw/zinc/92/08/92/554920892.db2.gz LTPNREFXLJNFGW-WTGSTYHVSA-N 1 3 538.736 5.006 50 0 KKAAHO CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000102406052 554920894 /nfs/dbraw/zinc/92/08/94/554920894.db2.gz LTPNREFXLJNFGW-WTGSTYHVSA-N 1 3 538.736 5.006 50 0 KKAAHO c1ccc(C(NCCCCCC[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000004566687 552467875 /nfs/dbraw/zinc/46/78/75/552467875.db2.gz UITJEZCJASXRPT-UHFFFAOYSA-N 1 3 600.850 9.710 50 0 KKAAHO Clc1ccc2c(c1)nccc2N1CCN(CCCC[NH+]2CCN(c3ccnc4cc(Cl)ccc43)CC2)CC1 ZINC000008400972 553005801 /nfs/dbraw/zinc/00/58/01/553005801.db2.gz OETZEDXYTJPLEL-UHFFFAOYSA-N 1 3 549.550 5.814 50 0 KKAAHO O[C@H](COc1ccc(OC[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1)CN(Cc1ccccc1)Cc1ccccc1 ZINC000097944141 553768793 /nfs/dbraw/zinc/76/87/93/553768793.db2.gz HOBJQNDPHXNUGP-UWXQCODUSA-N 1 3 616.802 6.571 50 0 KKAAHO COc1cc2c(cc1OCCC[NH+]1CCCCC1)nccc2N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1 ZINC000100012464 554181042 /nfs/dbraw/zinc/18/10/42/554181042.db2.gz SGVQMZVRLBDVCF-UHFFFAOYSA-N 1 3 561.727 5.640 50 0 in-vitro KKAAHO COc1ccc(C(NCCCCCCOP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1 ZINC000101094567 554584033 /nfs/dbraw/zinc/58/40/33/554584033.db2.gz YBANXOPIYSVPMH-UHFFFAOYSA-N 1 3 589.761 8.430 50 0 KKAAHO COc1ccccc1N1CCN(C(=O)CC[C@H]2C[N@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)CC1 ZINC000102639129 554990569 /nfs/dbraw/zinc/99/05/69/554990569.db2.gz OZQSGMPTXTXKBE-XDFJSJKPSA-N 1 3 554.779 5.208 50 0 KKAAHO COc1ccccc1N1CCN(C(=O)CC[C@H]2C[N@@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)CC1 ZINC000102639129 554990570 /nfs/dbraw/zinc/99/05/70/554990570.db2.gz OZQSGMPTXTXKBE-XDFJSJKPSA-N 1 3 554.779 5.208 50 0 KKAAHO COc1ccccc1N1CCN(C(=O)CC[C@H]2CN(CC(c3ccccc3)c3ccccc3)CC[C@H]2[NH+](C)C)CC1 ZINC000102639129 554990572 /nfs/dbraw/zinc/99/05/72/554990572.db2.gz OZQSGMPTXTXKBE-XDFJSJKPSA-N 1 3 554.779 5.208 50 0 KKAAHO CC(C)(c1cc(Br)c(OC[C@H](O)CN2CCCCC2)c(Br)c1)c1cc(Br)c(OC[C@H](O)C[NH+]2CCCCC2)c(Br)c1 ZINC000150356601 571463292 /nfs/dbraw/zinc/46/32/92/571463292.db2.gz QHSOWUWEVOQBOV-DNQXCXABSA-N 1 3 826.303 7.514 50 0 KKAAHO O=c1n(C[C@H](O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c2ccccc2n1C[C@H](O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000150519243 1069822127 /nfs/dbraw/zinc/82/21/27/1069822127.db2.gz RVIXWRRXGWSMFX-KKLWWLSJSA-N 1 3 746.956 5.300 50 0 KKAAHO O=c1n(C[C@H](O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c2ccccc2n1C[C@H](O)CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000150519243 1069822147 /nfs/dbraw/zinc/82/21/47/1069822147.db2.gz RVIXWRRXGWSMFX-KKLWWLSJSA-N 1 3 746.956 5.300 50 0 KKAAHO COc1ccc(C(=O)[C@H](CC[C@@H](CN2CCCCC2)C(=O)c2ccc(OC)cc2)C[NH+]2CCCCC2)cc1 ZINC000009046804 553204314 /nfs/dbraw/zinc/20/43/14/553204314.db2.gz WUCCTPWXHXLLMT-HNRBIFIRSA-N 1 3 520.714 5.754 50 0 KKAAHO COc1ccc(C(=O)[C@H](CC[C@@H](C[NH+]2CCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCC2)cc1 ZINC000009046804 553204315 /nfs/dbraw/zinc/20/43/15/553204315.db2.gz WUCCTPWXHXLLMT-HNRBIFIRSA-N 1 3 520.714 5.754 50 0 KKAAHO CCCOc1ccc(C(=O)[C@H](CC[C@@H](CN2CCCCC2)C(=O)c2ccc(OCCC)cc2)C[NH+]2CCCCC2)cc1 ZINC000095785619 553713137 /nfs/dbraw/zinc/71/31/37/553713137.db2.gz QTPUABBGOFNODG-MEKGRNQZSA-N 1 3 576.822 7.314 50 0 KKAAHO CCCOc1ccc(C(=O)[C@H](CC[C@@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCC2)cc1 ZINC000095785619 553713141 /nfs/dbraw/zinc/71/31/41/553713141.db2.gz QTPUABBGOFNODG-MEKGRNQZSA-N 1 3 576.822 7.314 50 0 KKAAHO CCCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1 ZINC000102604307 554978142 /nfs/dbraw/zinc/97/81/42/554978142.db2.gz BIIAQGUARVZTSC-HEVIKAOCSA-N 1 3 604.876 8.094 50 0 KKAAHO CC1(C2(C)C=C[NH+](C(c3ccccc3)c3ccccc3)C=C2)C=CN(C(c2ccccc2)c2ccccc2)C=C1 ZINC000198750784 571568825 /nfs/dbraw/zinc/56/88/25/571568825.db2.gz VXMXYWIZBGDCEZ-UHFFFAOYSA-N 1 3 520.720 9.264 50 0 KKAAHO O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NC2CC[NH+](CCc3ccccc3)CC2)CN1Cc1cccc(Cl)c1 ZINC000299798253 1071049666 /nfs/dbraw/zinc/04/96/66/1071049666.db2.gz QTNZDSQJMPYIOQ-CDZUIXILSA-N 1 3 563.161 5.078 50 0 KKAAHO COc1ccc(C(=O)[C@@H](C[C@@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCCC2)cc1 ZINC000008926062 553190953 /nfs/dbraw/zinc/19/09/53/553190953.db2.gz BVUMFDFVOZVFKR-VMPREFPWSA-N 1 3 534.741 6.144 50 0 KKAAHO CCOc1ccc(C(=O)[C@H](C[C@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCCC2)cc1 ZINC000095721561 553710112 /nfs/dbraw/zinc/71/01/12/553710112.db2.gz CHGIQXRICGGUOO-FIRIVFDPSA-N 1 3 562.795 6.924 50 0 KKAAHO CCOc1ccc(C(=O)[C@H](CCCC[C@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCCC2)cc1 ZINC000095740286 553711852 /nfs/dbraw/zinc/71/18/52/553711852.db2.gz IHVYMGWBFIEHEA-KKLWWLSJSA-N 1 3 604.876 8.094 50 0 KKAAHO Clc1ccc2c(c1)nccc2N1CCN(CCC[NH+]2CCN(c3ccnc4cc(Cl)ccc43)CC2)CC1 ZINC000026251015 553818224 /nfs/dbraw/zinc/81/82/24/553818224.db2.gz UCRHFBCYFMIWHC-UHFFFAOYSA-N 1 3 535.523 5.424 50 0 world KKAAHO C[C@@H](CNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000102034440 554868832 /nfs/dbraw/zinc/86/88/32/554868832.db2.gz VWYBOQZLIDFHCH-MHZLTWQESA-N 1 3 572.753 5.352 50 0 KKAAHO C[C@@H](CNC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000102034440 554868833 /nfs/dbraw/zinc/86/88/33/554868833.db2.gz VWYBOQZLIDFHCH-MHZLTWQESA-N 1 3 572.753 5.352 50 0 KKAAHO C[C@@H](CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000102034440 554868835 /nfs/dbraw/zinc/86/88/35/554868835.db2.gz VWYBOQZLIDFHCH-MHZLTWQESA-N 1 3 572.753 5.352 50 0 KKAAHO C[C@@H](CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)NC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000102034440 554868837 /nfs/dbraw/zinc/86/88/37/554868837.db2.gz VWYBOQZLIDFHCH-MHZLTWQESA-N 1 3 572.753 5.352 50 0 KKAAHO CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000102406049 554920926 /nfs/dbraw/zinc/92/09/26/554920926.db2.gz LTPNREFXLJNFGW-XAGDYJCDSA-N 1 3 538.736 5.006 50 0 KKAAHO CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@@H+](Cc2ccc3ccccc3c2)C1 ZINC000102406049 554920928 /nfs/dbraw/zinc/92/09/28/554920928.db2.gz LTPNREFXLJNFGW-XAGDYJCDSA-N 1 3 538.736 5.006 50 0 KKAAHO COc1cc2c(cc1OC)C1(CCCC1)CN(CCCCC[N@@H+]1Cc3cc(OC)c(OC)cc3C3(CCCC3)C1)C2 ZINC000001835168 551712138 /nfs/dbraw/zinc/71/21/38/551712138.db2.gz YJKADYKKKPYTJV-UHFFFAOYSA-N 1 3 562.795 6.846 50 0 biogenic KKAAHO COc1cc2c(cc1OC)C1(CCCC1)CN(CCCCC[N@H+]1Cc3cc(OC)c(OC)cc3C3(CCCC3)C1)C2 ZINC000001835168 551712141 /nfs/dbraw/zinc/71/21/41/551712141.db2.gz YJKADYKKKPYTJV-UHFFFAOYSA-N 1 3 562.795 6.846 50 0 biogenic KKAAHO COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCOc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)cc1)N(C)CC2 ZINC000070664884 553595178 /nfs/dbraw/zinc/59/51/78/553595178.db2.gz KSGGQJQFYBWKMO-VSJLXWSYSA-N 1 3 638.805 6.680 50 0 biogenic KKAAHO COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCOc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc3)cc1)N(C)CC2 ZINC000070664884 553595181 /nfs/dbraw/zinc/59/51/81/553595181.db2.gz KSGGQJQFYBWKMO-VSJLXWSYSA-N 1 3 638.805 6.680 50 0 biogenic KKAAHO CCCCOc1ccc(C(=O)[C@H](CC[C@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCCCC)cc2)CN2CCCCC2)cc1 ZINC000095785653 553713419 /nfs/dbraw/zinc/71/34/19/553713419.db2.gz JCFZFJXVZYBZTM-KKLWWLSJSA-N 1 3 604.876 8.094 50 0 KKAAHO CCCCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+](CC)CC)C(=O)c2ccc(OCCCC)cc2)CN(CC)CC)cc1 ZINC000006480877 552593678 /nfs/dbraw/zinc/59/36/78/552593678.db2.gz QUZFUSBGTMHCMG-ACHIHNKUSA-N 1 3 580.854 7.806 50 0 KKAAHO COc1ccc(C(=O)[C@H](C[C@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCCC2)cc1 ZINC000009067751 553206427 /nfs/dbraw/zinc/20/64/27/553206427.db2.gz BVUMFDFVOZVFKR-FQLXRVMXSA-N 1 3 534.741 6.144 50 0 KKAAHO CCCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCC2)cc1 ZINC000095785616 553713227 /nfs/dbraw/zinc/71/32/27/553713227.db2.gz QTPUABBGOFNODG-ACHIHNKUSA-N 1 3 576.822 7.314 50 0 KKAAHO COc1ccc(C(=O)[C@H](CC[C@H](C[NH+]2CCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCC2)cc1 ZINC000009046806 553204276 /nfs/dbraw/zinc/20/42/76/553204276.db2.gz WUCCTPWXHXLLMT-VSGBNLITSA-N 1 3 520.714 5.754 50 0 KKAAHO CCCOc1ccc(C(=O)[C@H](C[C@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1 ZINC000095721540 553710151 /nfs/dbraw/zinc/71/01/51/553710151.db2.gz FKQODEXMCHSCOS-CZNDPXEESA-N 1 3 590.849 7.704 50 0 KKAAHO CCOc1ccc(C(=O)[C@H](CC[C@@H](CN2CCCCC2)C(=O)c2ccc(OCC)cc2)C[NH+]2CCCCC2)cc1 ZINC000095785630 553713277 /nfs/dbraw/zinc/71/32/77/553713277.db2.gz YVTKTAFHZHUQOU-RNPORBBMSA-N 1 3 548.768 6.534 50 0 KKAAHO CCOc1ccc(C(=O)[C@H](CC[C@@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCC2)cc1 ZINC000095785630 553713279 /nfs/dbraw/zinc/71/32/79/553713279.db2.gz YVTKTAFHZHUQOU-RNPORBBMSA-N 1 3 548.768 6.534 50 0 KKAAHO O[C@H](COc1ccc(C2(c3ccc(OC[C@@H](O)C[NH+]4CCCCC4)cc3)c3ccccc3-c3ccccc32)cc1)CN1CCCCC1 ZINC000102413228 554924102 /nfs/dbraw/zinc/92/41/02/554924102.db2.gz UKHGGWAKHYGULF-HEVIKAOCSA-N 1 3 632.845 6.501 50 0 KKAAHO CN(C)c1ccc(C2=NN(c3ccc(-c4cc(-c5ccccc5)[s+]c(-c5ccccc5)c4)cc3)[C@@H](c3ccccc3)C2)cc1 ZINC000102934877 555161968 /nfs/dbraw/zinc/16/19/68/555161968.db2.gz GKDNSMSSGLFHFF-KXQOOQHDSA-N 1 3 588.800 10.452 50 0 KKAAHO COc1ccc(C(=O)[C@H](CCCC[C@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCCC2)cc1 ZINC000095740255 553711633 /nfs/dbraw/zinc/71/16/33/553711633.db2.gz VMJHGPBTRARTCZ-ROJLCIKYSA-N 1 3 576.822 7.314 50 0 KKAAHO CCCCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCCCC)cc2)CN2CCCCC2)cc1 ZINC000095785645 553713155 /nfs/dbraw/zinc/71/31/55/553713155.db2.gz JCFZFJXVZYBZTM-HEVIKAOCSA-N 1 3 604.876 8.094 50 0 KKAAHO O=c1n(C[C@@H](O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c2ccccc2n1C[C@@H](O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000150519245 1069822275 /nfs/dbraw/zinc/82/22/75/1069822275.db2.gz RVIXWRRXGWSMFX-HEVIKAOCSA-N 1 3 746.956 5.300 50 0 KKAAHO O=c1n(C[C@@H](O)CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c2ccccc2n1C[C@@H](O)CN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000150519245 1069822301 /nfs/dbraw/zinc/82/23/01/1069822301.db2.gz RVIXWRRXGWSMFX-HEVIKAOCSA-N 1 3 746.956 5.300 50 0 KKAAHO C[NH2+]C[C@H](O)COc1ccc2[nH]cc(CCNC(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1 ZINC000004013235 552425983 /nfs/dbraw/zinc/42/59/83/552425983.db2.gz JJEMEBCWRWEMQO-LJAQVGFWSA-N 1 3 505.662 5.251 50 0 KKAAHO CCN1CC[NH+](C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3ccc4c(c3)Cc3ccccc3-4)CC2)CC1 ZINC000102650649 554995585 /nfs/dbraw/zinc/99/55/85/554995585.db2.gz DKONEUIRAMCRIR-DITALETJSA-N 1 3 581.830 5.017 50 0 KKAAHO CCCCOc1ccc(C(=O)[C@H](CC[C@H](C[NH+](CC)CC)C(=O)c2ccc(OCCCC)cc2)CN(CC)CC)cc1 ZINC000006480904 552593705 /nfs/dbraw/zinc/59/37/05/552593705.db2.gz QUZFUSBGTMHCMG-ROJLCIKYSA-N 1 3 580.854 7.806 50 0 KKAAHO CCCOc1ccc(C(=O)[C@@H](C[C@@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1 ZINC000095721534 553710147 /nfs/dbraw/zinc/71/01/47/553710147.db2.gz FKQODEXMCHSCOS-LQJZCPKCSA-N 1 3 590.849 7.704 50 0 KKAAHO COc1cc(CNC(=O)CC[C@H]2C[N@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)cc(OC)c1OC ZINC000102418161 554925085 /nfs/dbraw/zinc/92/50/85/554925085.db2.gz JCSRBVUJZRZHGZ-MFMCTBQISA-N 1 3 559.751 5.193 50 0 KKAAHO COc1cc(CNC(=O)CC[C@H]2C[N@@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)cc(OC)c1OC ZINC000102418161 554925086 /nfs/dbraw/zinc/92/50/86/554925086.db2.gz JCSRBVUJZRZHGZ-MFMCTBQISA-N 1 3 559.751 5.193 50 0 KKAAHO COc1cc(CNC(=O)CC[C@H]2CN(CC(c3ccccc3)c3ccccc3)CC[C@H]2[NH+](C)C)cc(OC)c1OC ZINC000102418161 554925088 /nfs/dbraw/zinc/92/50/88/554925088.db2.gz JCSRBVUJZRZHGZ-MFMCTBQISA-N 1 3 559.751 5.193 50 0 KKAAHO COc1cc2c(cc1OC)[C@H](Cc1ccc(OCOc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)cc1)N(C)CC2 ZINC000106588079 571413033 /nfs/dbraw/zinc/41/30/33/571413033.db2.gz KSGGQJQFYBWKMO-PXLJZGITSA-N 1 3 638.805 6.680 50 0 biogenic KKAAHO COc1cc2c(cc1OC)[C@H](Cc1ccc(OCOc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc3)cc1)N(C)CC2 ZINC000106588079 571413034 /nfs/dbraw/zinc/41/30/34/571413034.db2.gz KSGGQJQFYBWKMO-PXLJZGITSA-N 1 3 638.805 6.680 50 0 biogenic KKAAHO c1ccc(C(NCCCC[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1 ZINC000004566692 552467913 /nfs/dbraw/zinc/46/79/13/552467913.db2.gz JAYZQFSDWNPBMH-UHFFFAOYSA-N 1 3 572.796 8.930 50 0 KKAAHO COc1ccc(NC(=O)CC[C@H]2C[N@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)cc1OC ZINC000011998059 553349967 /nfs/dbraw/zinc/34/99/67/553349967.db2.gz AHNXHGUWRXDMKP-LITSAYRRSA-N 1 3 515.698 5.507 50 0 KKAAHO COc1ccc(NC(=O)CC[C@H]2C[N@@H+](CC(c3ccccc3)c3ccccc3)CC[C@H]2N(C)C)cc1OC ZINC000011998059 553349968 /nfs/dbraw/zinc/34/99/68/553349968.db2.gz AHNXHGUWRXDMKP-LITSAYRRSA-N 1 3 515.698 5.507 50 0 KKAAHO COc1ccc(NC(=O)CC[C@H]2CN(CC(c3ccccc3)c3ccccc3)CC[C@H]2[NH+](C)C)cc1OC ZINC000011998059 553349970 /nfs/dbraw/zinc/34/99/70/553349970.db2.gz AHNXHGUWRXDMKP-LITSAYRRSA-N 1 3 515.698 5.507 50 0 KKAAHO CN(C(=O)c1ccc(Oc2c(F)c(F)c(Oc3ccc(C(=O)N(C)C4CC[NH+](C)CC4)cc3)c(F)c2F)cc1)C1CCN(C)CC1 ZINC000097983479 554009791 /nfs/dbraw/zinc/00/97/91/554009791.db2.gz GIJKFVSUXATLQT-UHFFFAOYSA-N 1 3 642.694 6.160 50 0 KKAAHO CCCOc1ccc(C(=O)[C@@H](CCCC[C@@H](C[NH+](CC)CC)C(=O)c2ccc(OCCC)cc2)CN(CC)CC)cc1 ZINC000006500684 552595954 /nfs/dbraw/zinc/59/59/54/552595954.db2.gz DVTJRQQHSBYSKM-ACHIHNKUSA-N 1 3 580.854 7.806 50 0 KKAAHO CCCOc1ccc(C(=O)[C@H](CCCC[C@H](C[NH+](CC)CC)C(=O)c2ccc(OCCC)cc2)CN(CC)CC)cc1 ZINC000006500701 552595979 /nfs/dbraw/zinc/59/59/79/552595979.db2.gz DVTJRQQHSBYSKM-ROJLCIKYSA-N 1 3 580.854 7.806 50 0 KKAAHO COc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+]2CCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCC2)cc1 ZINC000009046803 553204261 /nfs/dbraw/zinc/20/42/61/553204261.db2.gz WUCCTPWXHXLLMT-NSOVKSMOSA-N 1 3 520.714 5.754 50 0 KKAAHO CC(C)N(CCNC(=O)CCCCCCCCC(=O)NCC[N@H+](Cc1ccccc1)C(C)C)Cc1ccccc1 ZINC000009312349 553240285 /nfs/dbraw/zinc/24/02/85/553240285.db2.gz OEYFJYJBFQPVCC-UHFFFAOYSA-N 1 3 550.832 6.161 50 0 KKAAHO CC(C)N(CCNC(=O)CCCCCCCCC(=O)NCC[N@@H+](Cc1ccccc1)C(C)C)Cc1ccccc1 ZINC000009312349 553240288 /nfs/dbraw/zinc/24/02/88/553240288.db2.gz OEYFJYJBFQPVCC-UHFFFAOYSA-N 1 3 550.832 6.161 50 0 KKAAHO CCCOc1ccc(C(=O)[C@H](CC[C@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCC2)cc1 ZINC000095785622 553713192 /nfs/dbraw/zinc/71/31/92/553713192.db2.gz QTPUABBGOFNODG-ROJLCIKYSA-N 1 3 576.822 7.314 50 0 KKAAHO CCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCC2)cc1 ZINC000095785627 553713273 /nfs/dbraw/zinc/71/32/73/553713273.db2.gz YVTKTAFHZHUQOU-KYJUHHDHSA-N 1 3 548.768 6.534 50 0 KKAAHO O[C@@H](COc1ccc(C2(c3ccc(OC[C@H](O)C[NH+]4CCCCC4)cc3)c3ccccc3-c3ccccc32)cc1)CN1CCCCC1 ZINC000102413219 554924019 /nfs/dbraw/zinc/92/40/19/554924019.db2.gz UKHGGWAKHYGULF-KKLWWLSJSA-N 1 3 632.845 6.501 50 0 KKAAHO O[C@@H](COc1ccc(C2(c3ccc(OC[C@@H](O)CN4CCCCC4)cc3)c3ccccc3-c3ccccc32)cc1)C[NH+]1CCCCC1 ZINC000102413223 554924062 /nfs/dbraw/zinc/92/40/62/554924062.db2.gz UKHGGWAKHYGULF-AQOUDTPCSA-N 1 3 632.845 6.501 50 0 KKAAHO O[C@@H](COc1ccc(C2(c3ccc(OC[C@@H](O)C[NH+]4CCCCC4)cc3)c3ccccc3-c3ccccc32)cc1)CN1CCCCC1 ZINC000102413223 554924068 /nfs/dbraw/zinc/92/40/68/554924068.db2.gz UKHGGWAKHYGULF-AQOUDTPCSA-N 1 3 632.845 6.501 50 0 KKAAHO CCCOc1ccc(C(=O)[C@H](CC[C@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1 ZINC000102604313 554978097 /nfs/dbraw/zinc/97/80/97/554978097.db2.gz BIIAQGUARVZTSC-KKLWWLSJSA-N 1 3 604.876 8.094 50 0 KKAAHO CC(C)(C)P1Cc2ccc3ccccc3c2-c2c3ccccc3ccc2[C@@H]1[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc32)C[P@@H+]1C(C)(C)C ZINC000150352001 571462334 /nfs/dbraw/zinc/46/23/34/571462334.db2.gz YXMFQIWDFKIXGQ-JBOWJRQASA-N 1 3 734.904 16.004 50 0 KKAAHO CC(C)(C)P1Cc2ccc3ccccc3c2-c2c3ccccc3ccc2[C@@H]1[C@H]1c2ccc3ccccc3c2-c2c(ccc3ccccc32)C[P@H+]1C(C)(C)C ZINC000150352001 571462336 /nfs/dbraw/zinc/46/23/36/571462336.db2.gz YXMFQIWDFKIXGQ-JBOWJRQASA-N 1 3 734.904 16.004 50 0 KKAAHO CCN(CC)C[C@H](CCCC[C@@H](C[NH+](CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000006511911 552597484 /nfs/dbraw/zinc/59/74/84/552597484.db2.gz ZOUPXVVZRXSCPM-NSOVKSMOSA-N 1 3 524.746 6.246 50 0 KKAAHO C[C@H](CNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000102034445 554868762 /nfs/dbraw/zinc/86/87/62/554868762.db2.gz VWYBOQZLIDFHCH-HHHXNRCGSA-N 1 3 572.753 5.352 50 0 KKAAHO C[C@H](CNC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000102034445 554868765 /nfs/dbraw/zinc/86/87/65/554868765.db2.gz VWYBOQZLIDFHCH-HHHXNRCGSA-N 1 3 572.753 5.352 50 0 KKAAHO C[C@H](CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)NC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000102034445 554868767 /nfs/dbraw/zinc/86/87/67/554868767.db2.gz VWYBOQZLIDFHCH-HHHXNRCGSA-N 1 3 572.753 5.352 50 0 KKAAHO C[C@H](CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)NC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000102034445 554868769 /nfs/dbraw/zinc/86/87/69/554868769.db2.gz VWYBOQZLIDFHCH-HHHXNRCGSA-N 1 3 572.753 5.352 50 0 KKAAHO CCOc1ccc(C(=O)[C@@H](CCCC[C@@H](C[NH+](CC)CC)C(=O)c2ccc(OCC)cc2)CN(CC)CC)cc1 ZINC000102611752 554981676 /nfs/dbraw/zinc/98/16/76/554981676.db2.gz XUCDVCKVFDNGRJ-KYJUHHDHSA-N 1 3 552.800 7.026 50 0 KKAAHO CCN1CCN(c2cc(C)c3cc(NC(=S)NCCC[NH+]4CCC(Cc5ccccc5)CC4)ccc3n2)CC1 ZINC000004791484 552484709 /nfs/dbraw/zinc/48/47/09/552484709.db2.gz JXARWEMMHOLSGS-UHFFFAOYSA-N 1 3 544.813 5.316 50 0 KKAAHO CCOc1ccc(C(=O)[C@H](CC[C@H](C[NH+](CC)CC)C(=O)c2ccc(OCC)cc2)CN(CC)CC)cc1 ZINC000006511909 552597495 /nfs/dbraw/zinc/59/74/95/552597495.db2.gz ASTADIVAIXQGGP-VSGBNLITSA-N 1 3 524.746 6.246 50 0 KKAAHO CCOc1ccc(C(=O)[C@@H](CC[C@@H](C[NH+](CC)CC)C(=O)c2ccc(OCC)cc2)CN(CC)CC)cc1 ZINC000006511914 552597506 /nfs/dbraw/zinc/59/75/06/552597506.db2.gz ASTADIVAIXQGGP-NSOVKSMOSA-N 1 3 524.746 6.246 50 0 KKAAHO CCN(CC)C[C@@H](CCCC[C@H](C[NH+](CC)CC)C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1 ZINC000006511903 552597516 /nfs/dbraw/zinc/59/75/16/552597516.db2.gz ZOUPXVVZRXSCPM-VSGBNLITSA-N 1 3 524.746 6.246 50 0 KKAAHO CCOc1ccc(C(=O)[C@H](CCCC[C@H](C[NH+](CC)CC)C(=O)c2ccc(OCC)cc2)CN(CC)CC)cc1 ZINC000102611756 554981779 /nfs/dbraw/zinc/98/17/79/554981779.db2.gz XUCDVCKVFDNGRJ-LOYHVIPDSA-N 1 3 552.800 7.026 50 0 KKAAHO CC(=O)c1ccc(N2CCN(C(=O)CC[C@H]3C[N@@H+](CC(c4ccccc4)c4ccccc4)CC[C@H]3N(C)C)CC2)cc1 ZINC000102628074 554988496 /nfs/dbraw/zinc/98/84/96/554988496.db2.gz LGEVMOWBQZTFIL-HJIQQCSTSA-N 1 3 566.790 5.402 50 0 KKAAHO CC(=O)c1ccc(N2CCN(C(=O)CC[C@H]3C[N@H+](CC(c4ccccc4)c4ccccc4)CC[C@H]3N(C)C)CC2)cc1 ZINC000102628074 554988500 /nfs/dbraw/zinc/98/85/00/554988500.db2.gz LGEVMOWBQZTFIL-HJIQQCSTSA-N 1 3 566.790 5.402 50 0 KKAAHO CC(=O)c1ccc(N2CCN(C(=O)CC[C@H]3CN(CC(c4ccccc4)c4ccccc4)CC[C@H]3[NH+](C)C)CC2)cc1 ZINC000102628074 554988503 /nfs/dbraw/zinc/98/85/03/554988503.db2.gz LGEVMOWBQZTFIL-HJIQQCSTSA-N 1 3 566.790 5.402 50 0 KKAAHO CCOc1ccc(C(=O)[C@@H](C[C@@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCCC2)cc1 ZINC000095721557 553710158 /nfs/dbraw/zinc/71/01/58/553710158.db2.gz CHGIQXRICGGUOO-CONSDPRKSA-N 1 3 562.795 6.924 50 0 KKAAHO COc1ccc(C(=O)[C@@H](CCCC[C@@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OC)cc2)CN2CCCCCC2)cc1 ZINC000095740247 553711636 /nfs/dbraw/zinc/71/16/36/553711636.db2.gz VMJHGPBTRARTCZ-ACHIHNKUSA-N 1 3 576.822 7.314 50 0 KKAAHO CCOc1ccc(C(=O)[C@H](CC[C@H](C[NH+]2CCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCC2)cc1 ZINC000095785633 553713261 /nfs/dbraw/zinc/71/32/61/553713261.db2.gz YVTKTAFHZHUQOU-LOYHVIPDSA-N 1 3 548.768 6.534 50 0 KKAAHO CN(C)c1ccc(C2=NN(c3ccc(-c4cc(-c5ccccc5)[s+]c(-c5ccccc5)c4)cc3)[C@H](c3ccccc3)C2)cc1 ZINC000102934874 555161939 /nfs/dbraw/zinc/16/19/39/555161939.db2.gz GKDNSMSSGLFHFF-LHEWISCISA-N 1 3 588.800 10.452 50 0 KKAAHO C[NH2+]C[C@@H](O)COc1ccc2[nH]cc(CCNC(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1 ZINC000004013240 552425905 /nfs/dbraw/zinc/42/59/05/552425905.db2.gz JJEMEBCWRWEMQO-GDLZYMKVSA-N 1 3 505.662 5.251 50 0 KKAAHO CCOc1ccc(C(=O)[C@@H](CCCC[C@@H](C[NH+]2CCCCCC2)C(=O)c2ccc(OCC)cc2)CN2CCCCCC2)cc1 ZINC000095740280 553711604 /nfs/dbraw/zinc/71/16/04/553711604.db2.gz IHVYMGWBFIEHEA-HEVIKAOCSA-N 1 3 604.876 8.094 50 0 KKAAHO CC(C)(c1cc(Br)c(OC[C@@H](O)CN2CCCCC2)c(Br)c1)c1cc(Br)c(OC[C@@H](O)C[NH+]2CCCCC2)c(Br)c1 ZINC000150356608 571463267 /nfs/dbraw/zinc/46/32/67/571463267.db2.gz QHSOWUWEVOQBOV-ZEQRLZLVSA-N 1 3 826.303 7.514 50 0 KKAAHO