smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@H+]4C)cc3)c1)N(C)CC2 ZINC000004096650 552436216 /nfs/dbraw/zinc/43/62/16/552436216.db2.gz FDABVSXGAMFQQH-XZWHSSHBSA-N 1 1 596.724 6.156 10 0 biogenic,in-vivo KKAEMO COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)cc3)c1)N(C)CC2 ZINC000004096650 552436218 /nfs/dbraw/zinc/43/62/18/552436218.db2.gz FDABVSXGAMFQQH-XZWHSSHBSA-N 1 1 596.724 6.156 10 0 biogenic,in-vivo KKAEMO COc1ccc(/C=C/C(=O)N2CCC(Oc3ccc(C[N@@H+](C)Cc4cc5ccccc5s4)cc3)CC2)cc1 ZINC000011814285 553343562 /nfs/dbraw/zinc/34/35/62/553343562.db2.gz RTXRZZYACGCJIS-LFIBNONCSA-N 1 1 526.702 6.625 10 0 KKAEMO COc1ccccc1-c1ccc(C(=O)NCCC2=CCCCC2)c(N2CCC([N@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000012279344 553356141 /nfs/dbraw/zinc/35/61/41/553356141.db2.gz HSQGFCUVWLYRIV-VWLOTQADSA-N 1 1 532.729 5.051 10 0 KKAEMO c1ccc(COC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)C[N@H+]2Cc2ccccc2)cc1 ZINC000072130355 553641505 /nfs/dbraw/zinc/64/15/05/553641505.db2.gz UMMMXEDKZOXSCP-HPVVNECPSA-N 1 1 613.798 7.844 10 0 in-vitro KKAEMO Cc1ccn2c(c1)[nH+]c(-c1ccc(OC(=O)c3cccc(Br)c3)cc1)c2NC1CCCCC1 ZINC000035703035 554064462 /nfs/dbraw/zinc/06/44/62/554064462.db2.gz IQODSNIWLYSDMZ-UHFFFAOYSA-N 1 1 504.428 7.036 10 0 KKAEMO O[C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4OCc4ccccc4)C[C@H]1[N@H+](CC1CC1)CC[C@]532 ZINC000027083570 561835654 /nfs/dbraw/zinc/83/56/54/561835654.db2.gz DHBKAQUJRFTZOM-OUDZLNJNSA-N 1 1 504.630 5.446 10 0 KKAEMO C[C@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000101341558 554735571 /nfs/dbraw/zinc/73/55/71/554735571.db2.gz QOZDXEBRKJMSEM-UGDMGKLASA-N 1 1 577.747 5.300 10 0 KKAEMO COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 ZINC000102612534 554982005 /nfs/dbraw/zinc/98/20/05/554982005.db2.gz PLJYLPMXUHKYDP-BHBYDHKZSA-N 1 1 567.218 5.981 10 0 KKAEMO COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 ZINC000102612534 554982007 /nfs/dbraw/zinc/98/20/07/554982007.db2.gz PLJYLPMXUHKYDP-BHBYDHKZSA-N 1 1 567.218 5.981 10 0 KKAEMO C[N@@H+](Cc1ccc(OCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102678525 555004804 /nfs/dbraw/zinc/00/48/04/555004804.db2.gz NXWIKIVGCVHVCY-UHFFFAOYSA-N 1 1 562.636 5.722 10 0 KKAEMO COc1cccc(NC(=O)CC[C@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)c1 ZINC000102711799 555016981 /nfs/dbraw/zinc/01/69/81/555016981.db2.gz LTNAFZNKPMMSBZ-QVWWMRLHSA-N 1 1 556.726 5.233 10 0 KKAEMO CCCCc1ccc(C(=O)N2CCCN(C(=O)[C@@H](C)[N@H+]3CCc4sccc4[C@@H]3c3ccccc3C)CC2)cc1 ZINC000103167253 555323528 /nfs/dbraw/zinc/32/35/28/555323528.db2.gz XIEWENUXHUVVSR-NJHZRGNWSA-N 1 1 543.777 6.110 10 0 KKAEMO CCCCc1ccc(C(=O)N2CCCN(C(=O)[C@H](C)[N@H+]3CCc4sccc4[C@@H]3c3ccccc3C)CC2)cc1 ZINC000103167255 555323544 /nfs/dbraw/zinc/32/35/44/555323544.db2.gz XIEWENUXHUVVSR-FKAPRUDGSA-N 1 1 543.777 6.110 10 0 KKAEMO Cc1ccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2C[NH+]2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)cc1 ZINC000103436223 555418225 /nfs/dbraw/zinc/41/82/25/555418225.db2.gz NXOZCJIOOZNEFK-UHFFFAOYSA-N 1 1 578.160 8.103 10 0 KKAEMO Cc1cc(Nc2ccccc2C(=O)OCCN2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2[nH+]1 ZINC000033865157 562037728 /nfs/dbraw/zinc/03/77/28/562037728.db2.gz CZYHKIBSWVAMQG-UHFFFAOYSA-N 1 1 501.030 5.919 10 0 KKAEMO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@H+]4C)cc3)c1)N(C)CC2 ZINC000008551980 560209398 /nfs/dbraw/zinc/20/93/98/560209398.db2.gz FDABVSXGAMFQQH-KYJUHHDHSA-N 1 1 596.724 6.156 10 0 in-vitro KKAEMO COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)cc3)c1)N(C)CC2 ZINC000008551980 560209400 /nfs/dbraw/zinc/20/94/00/560209400.db2.gz FDABVSXGAMFQQH-KYJUHHDHSA-N 1 1 596.724 6.156 10 0 in-vitro KKAEMO CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCC[N@@H+](Cc2cccc3c2NCC3)C1 ZINC000089210289 562753613 /nfs/dbraw/zinc/75/36/13/562753613.db2.gz NDAUVHAXPXTAMJ-XMMPIXPASA-N 1 1 512.094 5.366 10 0 KKAEMO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C1 ZINC000105059900 571390537 /nfs/dbraw/zinc/39/05/37/571390537.db2.gz WLDJEQBSLLTGRL-PPHZAIPVSA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccccc1[C@H]1c2ccsc2CC[N@@H+]1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C1 ZINC000105059900 571390539 /nfs/dbraw/zinc/39/05/39/571390539.db2.gz WLDJEQBSLLTGRL-PPHZAIPVSA-N 1 1 542.532 5.684 10 0 KKAEMO C[C@@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000105061517 571391034 /nfs/dbraw/zinc/39/10/34/571391034.db2.gz QOZDXEBRKJMSEM-JPZYQRIQSA-N 1 1 577.747 5.300 10 0 KKAEMO Cc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000169680873 571557173 /nfs/dbraw/zinc/55/71/73/571557173.db2.gz XNBUPFOVFSCFRH-UZTOHYMASA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000169680873 571557175 /nfs/dbraw/zinc/55/71/75/571557175.db2.gz XNBUPFOVFSCFRH-UZTOHYMASA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000008614732 553102210 /nfs/dbraw/zinc/10/22/10/553102210.db2.gz BQCSWGGGZZTSDF-UHFFFAOYSA-N 1 1 570.565 5.497 10 0 KKAEMO CC(C)c1nnc(CO)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1 ZINC000077286967 553658748 /nfs/dbraw/zinc/65/87/48/553658748.db2.gz MKWWGVJJZRTVOC-UEEAVMEZSA-N 1 1 517.674 5.120 10 0 in-vitro KKAEMO COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CC[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC ZINC000028877233 561975912 /nfs/dbraw/zinc/97/59/12/561975912.db2.gz WKEBQZAUNGERGA-UHFFFAOYSA-N 1 1 595.696 5.826 10 0 KKAEMO COC(=O)[C@@](CCC[N@@H+](C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C ZINC000040879517 562082451 /nfs/dbraw/zinc/08/24/51/562082451.db2.gz DUAKQKCVTZFHSD-AREMUKBSSA-N 1 1 500.481 5.737 10 0 KKAEMO COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CCN2C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@H+]2C)OCO4)cc1 ZINC000049823130 562687040 /nfs/dbraw/zinc/68/70/40/562687040.db2.gz FQGDAWBCXCLRFT-CONSDPRKSA-N 1 1 668.787 6.491 10 0 KKAEMO COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CCN2C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@@H+]2C)OCO4)cc1 ZINC000049823130 562687041 /nfs/dbraw/zinc/68/70/41/562687041.db2.gz FQGDAWBCXCLRFT-CONSDPRKSA-N 1 1 668.787 6.491 10 0 KKAEMO COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n3nc(-c4ccccc4)c(CN4CC[NH+](C)CC4)c3n2C)cc1 ZINC000299833015 562886070 /nfs/dbraw/zinc/88/60/70/562886070.db2.gz UWWOUQIHCISZKT-UHFFFAOYSA-N 1 1 559.636 6.449 10 0 KKAEMO Cc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@@H](C)C2)cc1 ZINC000169680863 571557179 /nfs/dbraw/zinc/55/71/79/571557179.db2.gz DITAWFOPXQSSJS-DCFHFQCYSA-N 1 1 552.538 5.140 10 0 KKAEMO Cc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@@H](C)C2)cc1 ZINC000169680863 571557181 /nfs/dbraw/zinc/55/71/81/571557181.db2.gz DITAWFOPXQSSJS-DCFHFQCYSA-N 1 1 552.538 5.140 10 0 KKAEMO Cc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@@H](C)C2)cc1 ZINC000169680862 571557261 /nfs/dbraw/zinc/55/72/61/571557261.db2.gz DITAWFOPXQSSJS-CCLHPLFOSA-N 1 1 552.538 5.140 10 0 KKAEMO Cc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@@H](C)C2)cc1 ZINC000169680862 571557263 /nfs/dbraw/zinc/55/72/63/571557263.db2.gz DITAWFOPXQSSJS-CCLHPLFOSA-N 1 1 552.538 5.140 10 0 KKAEMO Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCC[NH2+]C2)n1 ZINC000261508838 572112742 /nfs/dbraw/zinc/11/27/42/572112742.db2.gz XMWUCMFVDXDRDE-NRFANRHFSA-N 1 1 601.132 6.411 10 0 KKAEMO CC(=O)N1CC[NH+](C[C@H](O)CP(=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)CC1 ZINC000407987055 572156365 /nfs/dbraw/zinc/15/63/65/572156365.db2.gz WOJXCOPRZJDAKW-FRJZQEIOSA-N 1 1 542.742 5.659 10 0 KKAEMO Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000003995323 552425451 /nfs/dbraw/zinc/42/54/51/552425451.db2.gz PSPANKCQVWSVHM-OUDZLNJNSA-N 1 1 504.630 5.094 10 0 in-vitro KKAEMO Ic1ccccc1C[NH2+][C@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000019362699 553613675 /nfs/dbraw/zinc/61/36/75/553613675.db2.gz WSLTYZVXORBNLB-RRPNLBNLSA-N 1 1 508.447 5.676 10 0 KKAEMO O[C@H](C[C@@H]1c2ccc(Br)cc2-c2cc(Br)cc(Br)c21)C[NH+]1CCN(C[C@@H](O)CC2c3ccccc3-c3ccccc32)CC1 ZINC000095742830 553712444 /nfs/dbraw/zinc/71/24/44/553712444.db2.gz NFKZAYGAZSLISU-VIPXIGFPSA-N 1 1 767.400 8.019 10 0 KKAEMO C[N@@H+](CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 ZINC000001890661 561680113 /nfs/dbraw/zinc/68/01/13/561680113.db2.gz DTCZSWHPFSCCJV-MUUNZHRXSA-N 1 1 542.742 5.691 10 0 KKAEMO C[N@@H+](CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 ZINC000003928338 561687029 /nfs/dbraw/zinc/68/70/29/561687029.db2.gz DTCZSWHPFSCCJV-NDEPHWFRSA-N 1 1 542.742 5.691 10 0 KKAEMO COC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1C[NH+]1CCC(Cc2ccc(F)cc2)CC1 ZINC000013475855 561714744 /nfs/dbraw/zinc/71/47/44/561714744.db2.gz ICPQEPFVLYMWML-UHFFFAOYSA-N 1 1 505.590 5.720 10 0 KKAEMO CC(C)(C)c1ccc(C(=O)N(CCC[NH+]2CCOCC2)CC(=O)N(Cc2ccco2)Cc2ccc(F)cc2)cc1 ZINC000098017789 554110234 /nfs/dbraw/zinc/11/02/34/554110234.db2.gz RXOOCKYGHHPOII-UHFFFAOYSA-N 1 1 549.687 5.110 10 0 KKAEMO Cc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@H](C)C2)cc1 ZINC000102840598 555081453 /nfs/dbraw/zinc/08/14/53/555081453.db2.gz DITAWFOPXQSSJS-NFQMXDRXSA-N 1 1 552.538 5.140 10 0 KKAEMO Cc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@H](C)C2)cc1 ZINC000102840598 555081455 /nfs/dbraw/zinc/08/14/55/555081455.db2.gz DITAWFOPXQSSJS-NFQMXDRXSA-N 1 1 552.538 5.140 10 0 KKAEMO Cc1ccc([C@@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000102840574 555081486 /nfs/dbraw/zinc/08/14/86/555081486.db2.gz XNBUPFOVFSCFRH-XHCCPWGMSA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccc([C@@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000102840574 555081489 /nfs/dbraw/zinc/08/14/89/555081489.db2.gz XNBUPFOVFSCFRH-XHCCPWGMSA-N 1 1 542.532 5.684 10 0 KKAEMO COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(C)c3c(CN4CC[NH+](C)CC4)c(-c4ccccc4)nn23)cc1 ZINC000299825912 562883697 /nfs/dbraw/zinc/88/36/97/562883697.db2.gz CVXJGPGWNCBXFY-UHFFFAOYSA-N 1 1 559.636 6.449 10 0 KKAEMO COc1cc(C(=O)N2CC[C@](CC[N@H+]3CC[C@H](c4ccccc4)[C@H](C(N)=O)C3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000150343688 571459099 /nfs/dbraw/zinc/45/90/99/571459099.db2.gz XFSIXSFGDRTCKQ-UVNCRYBCSA-N 1 1 640.608 5.784 10 0 KKAEMO C[N@@H+](CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)CCN1C(=O)S/C(=C\c2ccc(C(C)(C)C)cc2)C1=O ZINC000008766755 553139176 /nfs/dbraw/zinc/13/91/76/553139176.db2.gz CHJATMATCZOTDK-BOYKQRMESA-N 1 1 584.163 6.342 10 0 KKAEMO Cc1cccc(NC(=O)CC[C@H]2C[N@@H+](C(C)C)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000012242744 553354775 /nfs/dbraw/zinc/35/47/75/553354775.db2.gz ADFCBDUVKKCZJW-WNCULLNHSA-N 1 1 516.652 5.654 10 0 KKAEMO O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCn2c3ccccc3n(CCC[NH+]3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c2=O)CC1 ZINC000077285646 553658150 /nfs/dbraw/zinc/65/81/50/553658150.db2.gz KKGRTVZPTBEQCV-UHFFFAOYSA-N 1 1 717.702 5.850 10 0 in-vitro KKAEMO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1 ZINC000101098466 554585496 /nfs/dbraw/zinc/58/54/96/554585496.db2.gz SDCXRGMSJGPNCB-MHZLTWQESA-N 1 1 552.538 5.141 10 0 KKAEMO Cc1ccccc1[C@H]1c2ccsc2CC[N@@H+]1CC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1 ZINC000101098466 554585499 /nfs/dbraw/zinc/58/54/99/554585499.db2.gz SDCXRGMSJGPNCB-MHZLTWQESA-N 1 1 552.538 5.141 10 0 KKAEMO Cc1ccccc1NC(=O)CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101890011 554846536 /nfs/dbraw/zinc/84/65/36/554846536.db2.gz DCGQMTOPCNVCDD-SETSBSEESA-N 1 1 565.684 5.840 10 0 KKAEMO Cc1ccccc1NC(=O)CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101890011 554846537 /nfs/dbraw/zinc/84/65/37/554846537.db2.gz DCGQMTOPCNVCDD-SETSBSEESA-N 1 1 565.684 5.840 10 0 KKAEMO Cc1cc(C)n2nc(C(=O)N3CCC[C@H](COc4ccc(C[N@H+](C)Cc5cccc6ccccc65)cc4)C3)cc2n1 ZINC000102024928 554867368 /nfs/dbraw/zinc/86/73/68/554867368.db2.gz NQZDLLAJMHEFRO-MHZLTWQESA-N 1 1 547.703 6.063 10 0 KKAEMO COc1ccc(-c2nc3n(c2C[N@H+](C)CCc2ccccn2)c(=O)c(-c2cccc(OC)c2)c(C)n3Cc2ccccc2F)cc1 ZINC000029468968 562025080 /nfs/dbraw/zinc/02/50/80/562025080.db2.gz ZDDVSOACTBAJRA-UHFFFAOYSA-N 1 1 617.725 6.413 10 0 KKAEMO COc1ccc(-c2nc3n(c2C[N@@H+](C)CCc2ccccn2)c(=O)c(-c2cccc(OC)c2)c(C)n3Cc2ccccc2F)cc1 ZINC000029468968 562025082 /nfs/dbraw/zinc/02/50/82/562025082.db2.gz ZDDVSOACTBAJRA-UHFFFAOYSA-N 1 1 617.725 6.413 10 0 KKAEMO COc1ccc(Nc2ncnc(-c3cccnc3Nc3cc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)ccc3C)n2)cc1 ZINC000039260281 562073046 /nfs/dbraw/zinc/07/30/46/562073046.db2.gz GYWHBDTXHKFFLF-UHFFFAOYSA-N 1 1 615.742 5.738 10 0 in-vitro KKAEMO CC(C)CN(Cc1cc(Cl)c2c(c1)CCCCO2)C(=O)[C@@H]1CCC[N@@H+](Cc2cccc3c2NCC3)C1 ZINC000089210306 562753620 /nfs/dbraw/zinc/75/36/20/562753620.db2.gz QCHMPSACYGRTML-AREMUKBSSA-N 1 1 510.122 5.920 10 0 KKAEMO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@H](O)C[NH+]1CCOCC1)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000209952197 571575236 /nfs/dbraw/zinc/57/52/36/571575236.db2.gz PDUVASMJZRPEOU-KSKUNFRDSA-N 1 1 501.689 5.827 10 0 KKAEMO COc1cc(C(=O)N2CC[C@](CC[N@H+]3CC[C@@H](c4ccccc4)[C@@H](C(N)=O)C3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000252508183 572261941 /nfs/dbraw/zinc/26/19/41/572261941.db2.gz XFSIXSFGDRTCKQ-KTYLLXISSA-N 1 1 640.608 5.784 10 0 KKAEMO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(OCc2ccccc2)cc1 ZINC000077273036 553657308 /nfs/dbraw/zinc/65/73/08/553657308.db2.gz ZVDOVYMVSGQZAX-TUOSCBPDSA-N 1 1 619.801 7.530 10 0 in-vitro KKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022936834 553768195 /nfs/dbraw/zinc/76/81/95/553768195.db2.gz ZZGFWIUPKHHEMF-QGZVFWFLSA-N 1 1 502.280 5.917 10 0 KKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022936834 553768196 /nfs/dbraw/zinc/76/81/96/553768196.db2.gz ZZGFWIUPKHHEMF-QGZVFWFLSA-N 1 1 502.280 5.917 10 0 KKAEMO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@@H]3c3ccccc3C)C[C@H]2C)c(C)c1 ZINC000101340937 554735238 /nfs/dbraw/zinc/73/52/38/554735238.db2.gz XJIHYSSITLBUAM-RNAHPLFWSA-N 1 1 565.805 5.241 10 0 KKAEMO C[C@@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000101341556 554735709 /nfs/dbraw/zinc/73/57/09/554735709.db2.gz QOZDXEBRKJMSEM-UVDDSOTQSA-N 1 1 577.747 5.300 10 0 KKAEMO CC(C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@H](O)COc1ccccc1 ZINC000104912702 571387614 /nfs/dbraw/zinc/38/76/14/571387614.db2.gz CVZDDPDJXSCPDO-PMERELPUSA-N 1 1 555.763 6.187 10 0 KKAEMO Cc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000169680874 571557267 /nfs/dbraw/zinc/55/72/67/571557267.db2.gz XNBUPFOVFSCFRH-PPHZAIPVSA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2)cc1 ZINC000169680874 571557269 /nfs/dbraw/zinc/55/72/69/571557269.db2.gz XNBUPFOVFSCFRH-PPHZAIPVSA-N 1 1 542.532 5.684 10 0 KKAEMO CC(=O)N1CC[NH+](C[C@H](O)C[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1 ZINC000407987058 572157085 /nfs/dbraw/zinc/15/70/85/572157085.db2.gz WOJXCOPRZJDAKW-MRXRVSEISA-N 1 1 542.742 5.659 10 0 KKAEMO C[C@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000253388992 572283160 /nfs/dbraw/zinc/28/31/60/572283160.db2.gz QOZDXEBRKJMSEM-WKRVVKTRSA-N 1 1 577.747 5.300 10 0 KKAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000011788021 553343085 /nfs/dbraw/zinc/34/30/85/553343085.db2.gz KEPDJRKPZFAXGG-RPBOFIJWSA-N 1 1 540.611 5.413 10 0 KKAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccc(C(F)(F)F)cc3)C2)cc1 ZINC000011788021 553343086 /nfs/dbraw/zinc/34/30/86/553343086.db2.gz KEPDJRKPZFAXGG-RPBOFIJWSA-N 1 1 540.611 5.413 10 0 KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)N(C)CC3 ZINC000085835871 553687133 /nfs/dbraw/zinc/68/71/33/553687133.db2.gz UYNHKOIUEXICNQ-URLMMPGGSA-N 1 1 638.761 6.868 10 0 KKAEMO O[C@@H](CC1c2ccccc2-c2ccccc21)CN1CC[NH+](C[C@@H](O)C[C@@H]2c3ccc(Br)cc3-c3cc(Br)cc(Br)c32)CC1 ZINC000095742837 553712403 /nfs/dbraw/zinc/71/24/03/553712403.db2.gz NFKZAYGAZSLISU-JCGBMYGUSA-N 1 1 767.400 8.019 10 0 KKAEMO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1 ZINC000101098464 554585426 /nfs/dbraw/zinc/58/54/26/554585426.db2.gz SDCXRGMSJGPNCB-HHHXNRCGSA-N 1 1 552.538 5.141 10 0 KKAEMO Cc1ccccc1[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)N1CCCN(C(=O)c2cccc(Br)c2)CC1 ZINC000101098464 554585430 /nfs/dbraw/zinc/58/54/30/554585430.db2.gz SDCXRGMSJGPNCB-HHHXNRCGSA-N 1 1 552.538 5.141 10 0 KKAEMO COc1ccccc1-c1ccc(C(=O)NCCc2cccc(Cl)c2)c(N2CCC([N@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000101730454 554833522 /nfs/dbraw/zinc/83/35/22/554833522.db2.gz JEQISFWJTCWHEV-XMMPIXPASA-N 1 1 563.142 5.056 10 0 KKAEMO COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000102649297 554994758 /nfs/dbraw/zinc/99/47/58/554994758.db2.gz PAJQUCMNMQNDPR-LITSAYRRSA-N 1 1 547.143 5.780 10 0 KKAEMO COc1ccccc1N1CC[NH+]([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000102649297 554994760 /nfs/dbraw/zinc/99/47/60/554994760.db2.gz PAJQUCMNMQNDPR-LITSAYRRSA-N 1 1 547.143 5.780 10 0 KKAEMO O=C(CC[C@H]1C[N@H+](Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1F ZINC000102660833 555000556 /nfs/dbraw/zinc/00/05/56/555000556.db2.gz WWCLDSZWAANWKS-FREGXXQWSA-N 1 1 583.674 5.349 10 0 KKAEMO O=C(CC[C@H]1C[N@@H+](Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1F ZINC000102660833 555000560 /nfs/dbraw/zinc/00/05/60/555000560.db2.gz WWCLDSZWAANWKS-FREGXXQWSA-N 1 1 583.674 5.349 10 0 KKAEMO COc1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3cccc(OC)c3OC)CC[C@H]2N2CCN(c3ccccc3F)CC2)c1 ZINC000102698972 555012397 /nfs/dbraw/zinc/01/23/97/555012397.db2.gz CSMLJHKSJPFNKS-SETSBSEESA-N 1 1 590.740 5.283 10 0 KKAEMO COc1cccc(NC(=O)CC[C@H]2CN(Cc3cccc(OC)c3OC)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000102698972 555012399 /nfs/dbraw/zinc/01/23/99/555012399.db2.gz CSMLJHKSJPFNKS-SETSBSEESA-N 1 1 590.740 5.283 10 0 KKAEMO Cc1cc(-c2ccc3c(c2)CC[N@H+](CCCSc2nnc(-c4cccc5nc(C)ccc54)n2C)CC3)n(C)n1 ZINC000028712499 561953009 /nfs/dbraw/zinc/95/30/09/561953009.db2.gz WIHMMKGUBDZGEG-UHFFFAOYSA-N 1 1 537.737 5.631 10 0 KKAEMO COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4[NH2+]CCc5cc(OC)c(O)cc54)cc3)c1)N(C)CC2 ZINC000004097172 560194363 /nfs/dbraw/zinc/19/43/63/560194363.db2.gz MLNXJBWXCQOCIN-URLMMPGGSA-N 1 1 582.697 5.814 10 0 in-vitro KKAEMO O=C(Nc1ncnc2c1ncn2[C@H]1C[N@H+](C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CO)O1)c1ccccc1 ZINC000150099326 571456995 /nfs/dbraw/zinc/45/69/95/571456995.db2.gz XFQQPEYYQOKYTE-FIRIVFDPSA-N 1 1 596.691 5.262 10 0 KKAEMO O=C(Nc1ncnc2c1ncn2[C@H]1C[N@@H+](C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CO)O1)c1ccccc1 ZINC000150099326 571456997 /nfs/dbraw/zinc/45/69/97/571456997.db2.gz XFQQPEYYQOKYTE-FIRIVFDPSA-N 1 1 596.691 5.262 10 0 KKAEMO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C1 ZINC000169680776 571556909 /nfs/dbraw/zinc/55/69/09/571556909.db2.gz WLDJEQBSLLTGRL-UZTOHYMASA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccccc1[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](C)C1 ZINC000169680776 571556910 /nfs/dbraw/zinc/55/69/10/571556910.db2.gz WLDJEQBSLLTGRL-UZTOHYMASA-N 1 1 542.532 5.684 10 0 KKAEMO CC(=O)N1CC[NH+](C[C@H](O)C[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)CC1 ZINC000407987057 572156981 /nfs/dbraw/zinc/15/69/81/572156981.db2.gz WOJXCOPRZJDAKW-HHYKFCJTSA-N 1 1 542.742 5.659 10 0 KKAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936034 553768181 /nfs/dbraw/zinc/76/81/81/553768181.db2.gz RSESNOKYCHGODK-SFHVURJKSA-N 1 1 502.280 5.917 10 0 KKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936034 553768182 /nfs/dbraw/zinc/76/81/82/553768182.db2.gz RSESNOKYCHGODK-SFHVURJKSA-N 1 1 502.280 5.917 10 0 KKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022936203 553768189 /nfs/dbraw/zinc/76/81/89/553768189.db2.gz RAVMOKASDHDRKR-LJQANCHMSA-N 1 1 516.307 6.308 10 0 KKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022936203 553768190 /nfs/dbraw/zinc/76/81/90/553768190.db2.gz RAVMOKASDHDRKR-LJQANCHMSA-N 1 1 516.307 6.308 10 0 KKAEMO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCCC[N@@H+](Cc1ccco1)C1CCCC1 ZINC000101038065 554567048 /nfs/dbraw/zinc/56/70/48/554567048.db2.gz VBVWAAWXHZBCNQ-UHFFFAOYSA-N 1 1 587.124 5.223 10 0 KKAEMO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013686 /nfs/dbraw/zinc/01/36/86/555013686.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 1 1 580.144 5.842 10 0 KKAEMO COc1cc2c(cc1OC)CN([C@@H]1CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013689 /nfs/dbraw/zinc/01/36/89/555013689.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 1 1 580.144 5.842 10 0 KKAEMO COc1cc2c(cc1OC)CN([C@@H]1CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013690 /nfs/dbraw/zinc/01/36/90/555013690.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 1 1 580.144 5.842 10 0 KKAEMO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017049 /nfs/dbraw/zinc/01/70/49/555017049.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 1 1 568.202 6.083 10 0 KKAEMO COc1cc2c(cc1OC)CN([C@@H]1CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017051 /nfs/dbraw/zinc/01/70/51/555017051.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 1 1 568.202 6.083 10 0 KKAEMO COc1cc2c(cc1OC)CN([C@@H]1CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017054 /nfs/dbraw/zinc/01/70/54/555017054.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 1 1 568.202 6.083 10 0 KKAEMO CCOC(=O)[C@@H]([NH3+])Cc1ccc(-c2cc(O[C@@H](c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1 ZINC000043199598 562646867 /nfs/dbraw/zinc/64/68/67/562646867.db2.gz YMKXJQJOYWHHKL-OZXSUGGESA-N 1 1 554.544 5.647 10 0 KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)N(C)CC3 ZINC000105354554 565198229 /nfs/dbraw/zinc/19/82/29/565198229.db2.gz UYNHKOIUEXICNQ-WDYNHAJCSA-N 1 1 638.761 6.868 10 0 KKAEMO Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5C[N@H+]5CC[C@@H](O)C5)cc3)CC4)cc12 ZINC000014210470 553506384 /nfs/dbraw/zinc/50/63/84/553506384.db2.gz DFRIQJHMGZBFOM-JOCHJYFZSA-N 1 1 588.590 5.051 10 0 in-vivo KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)N(C)CC3 ZINC000085541011 553683119 /nfs/dbraw/zinc/68/31/19/553683119.db2.gz UYNHKOIUEXICNQ-FQLXRVMXSA-N 1 1 638.761 6.868 10 0 biogenic,in-vitro KKAEMO CC(C)c1nnc(CO)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 ZINC000022060839 553725146 /nfs/dbraw/zinc/72/51/46/553725146.db2.gz QYAXWUVUSZZECX-NPZNXQLHSA-N 1 1 529.676 5.135 10 0 in-vitro KKAEMO O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCCC[N@@H+](Cc1ccco1)C1CCCC1 ZINC000101036663 554565715 /nfs/dbraw/zinc/56/57/15/554565715.db2.gz JAVTXMPKVBSRII-UHFFFAOYSA-N 1 1 587.124 5.223 10 0 KKAEMO O=C(CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1cccc(Cl)c1 ZINC000101889970 554846481 /nfs/dbraw/zinc/84/64/81/554846481.db2.gz KWSQFWUPILTPGQ-FREGXXQWSA-N 1 1 564.149 5.026 10 0 KKAEMO O=C(CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1cccc(Cl)c1 ZINC000101889970 554846483 /nfs/dbraw/zinc/84/64/83/554846483.db2.gz KWSQFWUPILTPGQ-FREGXXQWSA-N 1 1 564.149 5.026 10 0 KKAEMO COc1ccc2cc1Oc1cc3c(cc1OC)CC[N@@H+](C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(O)cc3c1[C@H](C2)N(C)CC3 ZINC000096900383 562796866 /nfs/dbraw/zinc/79/68/66/562796866.db2.gz DQFIZQYILFTDPW-WDYNHAJCSA-N 1 1 608.735 6.859 10 0 KKAEMO COc1ccc2cc1Oc1cc3c(cc1OC)CC[N@H+](C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(O)cc3c1[C@H](C2)N(C)CC3 ZINC000096900383 562796867 /nfs/dbraw/zinc/79/68/67/562796867.db2.gz DQFIZQYILFTDPW-WDYNHAJCSA-N 1 1 608.735 6.859 10 0 KKAEMO Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[N@H+](C)C4)c2)OCCN(C(=O)Cc2c(C)noc2C)C3)s1 ZINC000012570875 553398305 /nfs/dbraw/zinc/39/83/05/553398305.db2.gz MKRIZLUJEOSRJZ-NRFANRHFSA-N 1 1 509.672 5.013 10 0 KKAEMO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ccccn2)C[N@@H+]1Cc1ccccc1 ZINC000014994854 553524295 /nfs/dbraw/zinc/52/42/95/553524295.db2.gz ZNQKCUNEXYSRLD-WNJJXGMVSA-N 1 1 506.675 6.298 10 0 KKAEMO O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)[C@@H]1C[C@H](Sc2ccccn2)C[N@H+]1Cc1ccccc1 ZINC000014994854 553524298 /nfs/dbraw/zinc/52/42/98/553524298.db2.gz ZNQKCUNEXYSRLD-WNJJXGMVSA-N 1 1 506.675 6.298 10 0 KKAEMO COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)N(C)CC4)cc1OC ZINC000004098008 561693788 /nfs/dbraw/zinc/69/37/88/561693788.db2.gz UEKRHVIBSZVFQN-KYJUHHDHSA-N 1 1 726.867 7.072 10 0 in-vitro KKAEMO Ic1ccccc1C[NH2+][C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000040664326 554287695 /nfs/dbraw/zinc/28/76/95/554287695.db2.gz WSLTYZVXORBNLB-SVBPBHIXSA-N 1 1 508.447 5.676 10 0 in-vitro KKAEMO Cc1ccc(Cn2c3nnc(CCC(=O)N4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)n3c3ccccc3c2=O)cc1 ZINC000101036604 554565765 /nfs/dbraw/zinc/56/57/65/554565765.db2.gz QXQPVWMJXQPRCS-UHFFFAOYSA-N 1 1 596.735 5.267 10 0 KKAEMO O=C(OCC[NH+]1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F ZINC000033825161 562037696 /nfs/dbraw/zinc/03/76/96/562037696.db2.gz DHKRVFOEMXRVAR-UHFFFAOYSA-N 1 1 520.555 5.976 10 0 KKAEMO CCOC(=O)[C@@H]([NH3+])Cc1ccc(-c2cc(O[C@H](c3ccc(-c4cccc(F)c4)cc3)C(F)(F)F)nc(N)n2)cc1 ZINC000043199599 562646861 /nfs/dbraw/zinc/64/68/61/562646861.db2.gz YMKXJQJOYWHHKL-JYFHCDHNSA-N 1 1 554.544 5.647 10 0 KKAEMO c1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[NH+]5CCC(c6n[nH]c(-c7ccccn7)n6)CC5)cc4)nc3ccn12 ZINC000043202641 562646953 /nfs/dbraw/zinc/64/69/53/562646953.db2.gz CQWLALVPQNJOGT-UHFFFAOYSA-N 1 1 563.669 6.171 10 0 KKAEMO c1nnc2c3cc(-c4ccccc4)c(-c4ccc(C[NH+]5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3ccn12 ZINC000043202641 562646954 /nfs/dbraw/zinc/64/69/54/562646954.db2.gz CQWLALVPQNJOGT-UHFFFAOYSA-N 1 1 563.669 6.171 10 0 KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@@H]4C2)CC[NH+]1C ZINC000030726940 565107123 /nfs/dbraw/zinc/10/71/23/565107123.db2.gz FBCXFKWMGIWMJQ-IHLOFXLRSA-N 1 1 622.762 7.162 10 0 biogenic,in-vivo KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@@H]4C2)CCN1C ZINC000030726940 565107140 /nfs/dbraw/zinc/10/71/40/565107140.db2.gz FBCXFKWMGIWMJQ-IHLOFXLRSA-N 1 1 622.762 7.162 10 0 biogenic,in-vivo KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@@H]4C2)CCN1C ZINC000030726940 565107145 /nfs/dbraw/zinc/10/71/45/565107145.db2.gz FBCXFKWMGIWMJQ-IHLOFXLRSA-N 1 1 622.762 7.162 10 0 biogenic,in-vivo KKAEMO COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000299767132 572135376 /nfs/dbraw/zinc/13/53/76/572135376.db2.gz FNTBZGLBJXTDJT-RBJSKKJNSA-N 1 1 548.131 5.175 10 0 KKAEMO COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000299767132 572135379 /nfs/dbraw/zinc/13/53/79/572135379.db2.gz FNTBZGLBJXTDJT-RBJSKKJNSA-N 1 1 548.131 5.175 10 0 KKAEMO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(C[C@H](O)C[NH+]1CCOCC1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000407986910 572156429 /nfs/dbraw/zinc/15/64/29/572156429.db2.gz PDUVASMJZRPEOU-IPSHMJAHSA-N 1 1 501.689 5.827 10 0 KKAEMO CCOc1ccc(NC(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000245343457 572239016 /nfs/dbraw/zinc/23/90/16/572239016.db2.gz PGUUYDUCKRLKMC-ONOMSOESSA-N 1 1 550.700 5.388 10 0 KKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022936201 553768144 /nfs/dbraw/zinc/76/81/44/553768144.db2.gz RAVMOKASDHDRKR-IBGZPJMESA-N 1 1 516.307 6.308 10 0 KKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022936201 553768143 /nfs/dbraw/zinc/76/81/43/553768143.db2.gz RAVMOKASDHDRKR-IBGZPJMESA-N 1 1 516.307 6.308 10 0 KKAEMO CC[NH+](CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c6ccccc6[nH]c5=O)CC4)cc3)nc2c1 ZINC000029049547 553844369 /nfs/dbraw/zinc/84/43/69/553844369.db2.gz HBCHTLGWXPVWDF-UHFFFAOYSA-N 1 1 653.831 6.516 10 0 KKAEMO Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1C[N@H+](C[C@@H](O)COCc1ccccc1)C1CC1 ZINC000036301774 554211663 /nfs/dbraw/zinc/21/16/63/554211663.db2.gz YKDGHUKPMAWVAM-HHHXNRCGSA-N 1 1 518.057 6.169 10 0 KKAEMO Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1C[N@@H+](C[C@@H](O)COCc1ccccc1)C1CC1 ZINC000036301774 554211666 /nfs/dbraw/zinc/21/16/66/554211666.db2.gz YKDGHUKPMAWVAM-HHHXNRCGSA-N 1 1 518.057 6.169 10 0 KKAEMO Cc1ccccc1[C@@H]1c2ccsc2CC[N@H+]1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C1 ZINC000102839005 555080510 /nfs/dbraw/zinc/08/05/10/555080510.db2.gz WLDJEQBSLLTGRL-XHCCPWGMSA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccccc1[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C1 ZINC000102839005 555080513 /nfs/dbraw/zinc/08/05/13/555080513.db2.gz WLDJEQBSLLTGRL-XHCCPWGMSA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccccc1[C@H]1c2ccsc2CC[N@H+]1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C1 ZINC000102839007 555080518 /nfs/dbraw/zinc/08/05/18/555080518.db2.gz WLDJEQBSLLTGRL-WINIVTDRSA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccccc1[C@H]1c2ccsc2CC[N@@H+]1CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C1 ZINC000102839007 555080521 /nfs/dbraw/zinc/08/05/21/555080521.db2.gz WLDJEQBSLLTGRL-WINIVTDRSA-N 1 1 542.532 5.684 10 0 KKAEMO O=C(c1cc(-c2ccc(F)cc2)nn1-c1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000103228315 555341699 /nfs/dbraw/zinc/34/16/99/555341699.db2.gz XTBKBJFUXBJXTE-UHFFFAOYSA-N 1 1 551.065 6.879 10 0 KKAEMO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)CCC[NH+]4CCCC4)cc3)nc12 ZINC000028957676 561983236 /nfs/dbraw/zinc/98/32/36/561983236.db2.gz RCZHVXSTTOXWRM-UHFFFAOYSA-N 1 1 538.073 5.362 10 0 KKAEMO Cc1ccc2c(cccc2-c2nnc(SCCC[N@H+]3CCc4ccc5oc(C(F)(F)F)nc5c4CC3)n2C)n1 ZINC000029127259 561999672 /nfs/dbraw/zinc/99/96/72/561999672.db2.gz SUTBGEJWOOOUFT-UHFFFAOYSA-N 1 1 552.626 6.082 10 0 KKAEMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3cc(Br)ccc3C2)CC1 ZINC000036351926 562059538 /nfs/dbraw/zinc/05/95/38/562059538.db2.gz WRVVPUYJWISJIA-QFIPXVFZSA-N 1 1 537.905 5.271 10 0 KKAEMO O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccc(C(F)(F)F)cc1)N1CCN(c2ccccc2F)CC1 ZINC000095565384 562764613 /nfs/dbraw/zinc/76/46/13/562764613.db2.gz GPJFONZMFGVJJM-AMGIVPHBSA-N 1 1 583.655 5.805 10 0 KKAEMO O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1cc[nH+]c2cc(OC(F)(F)F)ccc12 ZINC000095696494 562788530 /nfs/dbraw/zinc/78/85/30/562788530.db2.gz JMCFDHMGNJAITC-UHFFFAOYSA-N 1 1 604.551 6.875 10 0 KKAEMO O=C1CC[C@@H]2C[N@H+](Cc3cccn3-c3ccc(Cl)cn3)CC[C@@H]2N1Cc1ccc(C(F)(F)F)cc1 ZINC000012190703 553353598 /nfs/dbraw/zinc/35/35/98/553353598.db2.gz NFPARLMVWKIOSY-XXBNENTESA-N 1 1 502.968 5.558 10 0 KKAEMO COc1ccccc1-c1ccc(C(=O)NCCC2=CCCCC2)c(N2CCC([N@H+]3CCC[C@@H](CO)C3)CC2)n1 ZINC000012279343 553356122 /nfs/dbraw/zinc/35/61/22/553356122.db2.gz HSQGFCUVWLYRIV-RUZDIDTESA-N 1 1 532.729 5.051 10 0 KKAEMO COc1ccc(C[C@H]2c3cc(OCc4ccccc4)c(OC)cc3CC[N@H+]2[C@@H](C)c2ccccc2)cc1OCc1ccccc1 ZINC000077312359 553663630 /nfs/dbraw/zinc/66/36/30/553663630.db2.gz XXQBJXJDEBHWJP-IVUOSGLUSA-N 1 1 599.771 8.765 10 0 in-vitro KKAEMO CC[N@@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022936838 553768134 /nfs/dbraw/zinc/76/81/34/553768134.db2.gz ZZGFWIUPKHHEMF-KRWDZBQOSA-N 1 1 502.280 5.917 10 0 KKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 ZINC000022936838 553768135 /nfs/dbraw/zinc/76/81/35/553768135.db2.gz ZZGFWIUPKHHEMF-KRWDZBQOSA-N 1 1 502.280 5.917 10 0 KKAEMO COc1ccccc1-c1ccc(C(=O)NCCc2cccc(Cl)c2)c(N2CCC([N@H+]3CCC[C@H](CO)C3)CC2)n1 ZINC000101730451 554833531 /nfs/dbraw/zinc/83/35/31/554833531.db2.gz JEQISFWJTCWHEV-DEOSSOPVSA-N 1 1 563.142 5.056 10 0 KKAEMO O=C(CC[C@H]1C[N@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1ccccc1Cl ZINC000101890146 554846437 /nfs/dbraw/zinc/84/64/37/554846437.db2.gz FJFJGSYIMVMBDG-BHBYDHKZSA-N 1 1 564.149 5.026 10 0 KKAEMO O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)NCCc1ccccc1Cl ZINC000101890146 554846440 /nfs/dbraw/zinc/84/64/40/554846440.db2.gz FJFJGSYIMVMBDG-BHBYDHKZSA-N 1 1 564.149 5.026 10 0 KKAEMO COc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102687925 555007274 /nfs/dbraw/zinc/00/72/74/555007274.db2.gz GIELLMUHPWLKQJ-SUYBVONHSA-N 1 1 580.695 6.146 10 0 KKAEMO COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102687925 555007277 /nfs/dbraw/zinc/00/72/77/555007277.db2.gz GIELLMUHPWLKQJ-SUYBVONHSA-N 1 1 580.695 6.146 10 0 KKAEMO CCOc1ccc(NC(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000103040031 555224563 /nfs/dbraw/zinc/22/45/63/555224563.db2.gz PGUUYDUCKRLKMC-LGGPFLRQSA-N 1 1 550.700 5.388 10 0 KKAEMO COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(O)c(OC)cc5CC[N@H+]4C)cc3)c1)N(C)CC2 ZINC000004097171 560194398 /nfs/dbraw/zinc/19/43/98/560194398.db2.gz FDABVSXGAMFQQH-LOYHVIPDSA-N 1 1 596.724 6.156 10 0 in-vitro KKAEMO COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)cc3)c1)N(C)CC2 ZINC000004097171 560194400 /nfs/dbraw/zinc/19/44/00/560194400.db2.gz FDABVSXGAMFQQH-LOYHVIPDSA-N 1 1 596.724 6.156 10 0 in-vitro KKAEMO COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)[N@H+](C)CC2 ZINC000008551981 560209413 /nfs/dbraw/zinc/20/94/13/560209413.db2.gz FDABVSXGAMFQQH-IHLOFXLRSA-N 1 1 596.724 6.156 10 0 in-vitro KKAEMO COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)[N@@H+](C)CC2 ZINC000008551981 560209414 /nfs/dbraw/zinc/20/94/14/560209414.db2.gz FDABVSXGAMFQQH-IHLOFXLRSA-N 1 1 596.724 6.156 10 0 in-vitro KKAEMO CSCC[C@@H](NC(=O)c1ccc(C[NH2+]Cc2c[nH]cn2)cc1-c1ccccc1C)C(=O)OCc1ccccc1 ZINC000072109260 562721546 /nfs/dbraw/zinc/72/15/46/562721546.db2.gz UIOVGRXEBWMUQT-GDLZYMKVSA-N 1 1 542.705 5.270 10 0 KKAEMO CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1C[N@@H+](CC1CCCCC1)CC2=O ZINC000107429134 571420128 /nfs/dbraw/zinc/42/01/28/571420128.db2.gz JFQDQXIXNLKGGD-VMPREFPWSA-N 1 1 560.783 5.192 10 0 KKAEMO O=C(Nc1ncnc2c1ncn2[C@H]1C[N@H+](C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1)c1ccccc1 ZINC000137234120 571450254 /nfs/dbraw/zinc/45/02/54/571450254.db2.gz XFQQPEYYQOKYTE-IOWSJCHKSA-N 1 1 596.691 5.262 10 0 KKAEMO O=C(Nc1ncnc2c1ncn2[C@H]1C[N@@H+](C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@@H](CO)O1)c1ccccc1 ZINC000137234120 571450255 /nfs/dbraw/zinc/45/02/55/571450255.db2.gz XFQQPEYYQOKYTE-IOWSJCHKSA-N 1 1 596.691 5.262 10 0 KKAEMO COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC(C)=O)c(OC)cc5CCN4C)ccc3OC(C)=O)cc1)[N@H+](C)CC2 ZINC000150378398 571466574 /nfs/dbraw/zinc/46/65/74/571466574.db2.gz ODWNDEKOMWWXMH-VSJLXWSYSA-N 1 1 694.825 6.899 10 0 KKAEMO COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC(C)=O)c(OC)cc5CCN4C)ccc3OC(C)=O)cc1)[N@@H+](C)CC2 ZINC000150378398 571466576 /nfs/dbraw/zinc/46/65/76/571466576.db2.gz ODWNDEKOMWWXMH-VSJLXWSYSA-N 1 1 694.825 6.899 10 0 KKAEMO Ic1ccccc1C[NH2+][C@@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000019362700 553613638 /nfs/dbraw/zinc/61/36/38/553613638.db2.gz WSLTYZVXORBNLB-SXOMAYOGSA-N 1 1 508.447 5.676 10 0 KKAEMO O[C@@H](COc1cccc2ncccc21)CN1CC[NH+](C2c3ccccc3[C@H]3[C@H](c4ccccc42)C3(F)F)CC1 ZINC000095845659 553713920 /nfs/dbraw/zinc/71/39/20/553713920.db2.gz IHOVFYSQUDPMCN-RIGQTMPJSA-N 1 1 527.615 5.211 10 0 KKAEMO O[C@@H](COc1cccc2ncccc21)C[NH+]1CCN(C2c3ccccc3[C@H]3[C@H](c4ccccc42)C3(F)F)CC1 ZINC000095845659 553713922 /nfs/dbraw/zinc/71/39/22/553713922.db2.gz IHOVFYSQUDPMCN-RIGQTMPJSA-N 1 1 527.615 5.211 10 0 KKAEMO O=C(CC[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000034830574 554016568 /nfs/dbraw/zinc/01/65/68/554016568.db2.gz GSVMBYTURQGUIW-AREMUKBSSA-N 1 1 527.065 5.255 10 0 KKAEMO O=C(CC[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000034830575 554016711 /nfs/dbraw/zinc/01/67/11/554016711.db2.gz GSVMBYTURQGUIW-SANMLTNESA-N 1 1 527.065 5.255 10 0 KKAEMO COc1ccccc1NC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000102027269 554867400 /nfs/dbraw/zinc/86/74/00/554867400.db2.gz XZKHTLSRYIRRSX-ABYGYWHVSA-N 1 1 565.133 5.919 10 0 KKAEMO COc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3cccc(OC)c3OC)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 ZINC000102117613 554882839 /nfs/dbraw/zinc/88/28/39/554882839.db2.gz YBZGJPXXQZUYOS-SETSBSEESA-N 1 1 590.740 5.283 10 0 KKAEMO COc1ccc(NC(=O)CC[C@H]2CN(Cc3cccc(OC)c3OC)CC[C@H]2[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000102117613 554882841 /nfs/dbraw/zinc/88/28/41/554882841.db2.gz YBZGJPXXQZUYOS-SETSBSEESA-N 1 1 590.740 5.283 10 0 KKAEMO COc1cc(NC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC ZINC000102414834 554924604 /nfs/dbraw/zinc/92/46/04/554924604.db2.gz GQBDHZPQPDJXLA-BKMJKUGQSA-N 1 1 592.703 5.371 10 0 KKAEMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[NH2+][C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2 ZINC000030726884 562036100 /nfs/dbraw/zinc/03/61/00/562036100.db2.gz AKGWXHYTRBFUAD-SXOMAYOGSA-N 1 1 580.681 6.214 10 0 biogenic,in-vitro KKAEMO COC(=O)[C@](CCC[N@@H+](C)CCCc1nc2ccccc2[nH]1)(c1ccc(Br)cc1)C(C)C ZINC000040879514 562082446 /nfs/dbraw/zinc/08/24/46/562082446.db2.gz DUAKQKCVTZFHSD-SANMLTNESA-N 1 1 500.481 5.737 10 0 KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(OC)c(c3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 ZINC000058639925 562701195 /nfs/dbraw/zinc/70/11/95/562701195.db2.gz SVQMVSCWYACSCP-KYJUHHDHSA-N 1 1 652.788 7.171 10 0 in-vitro KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(OC)c(c3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 ZINC000058639925 562701196 /nfs/dbraw/zinc/70/11/96/562701196.db2.gz SVQMVSCWYACSCP-KYJUHHDHSA-N 1 1 652.788 7.171 10 0 in-vitro KKAEMO CCn1ccc(=[NH+]c2ccc(NC(=O)c3ccc(N=c4ccn(CC)c5ccc(N)cc54)cc3)cc2)cc1 ZINC000377813731 562896058 /nfs/dbraw/zinc/89/60/58/562896058.db2.gz PCXUKRQJSLFFCD-UHFFFAOYSA-N 1 1 502.622 5.782 10 0 KKAEMO COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[N@H+](C)CC3 ZINC000030726960 565107566 /nfs/dbraw/zinc/10/75/66/565107566.db2.gz YWNUNVSMOKMJMG-LJAQVGFWSA-N 1 1 636.745 6.987 10 0 biogenic,in-vitro KKAEMO COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)[N@@H+](C)CC3 ZINC000030726960 565107572 /nfs/dbraw/zinc/10/75/72/565107572.db2.gz YWNUNVSMOKMJMG-LJAQVGFWSA-N 1 1 636.745 6.987 10 0 biogenic,in-vitro KKAEMO O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1CSC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)[NH2+]1 ZINC000107374713 571419960 /nfs/dbraw/zinc/41/99/60/571419960.db2.gz RIWGCGNKXDWZGZ-HXUWFJFHSA-N 1 1 561.457 5.400 10 0 KKAEMO CCOc1ccc(NC(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000169677353 571554695 /nfs/dbraw/zinc/55/46/95/571554695.db2.gz PGUUYDUCKRLKMC-KCWXNJEJSA-N 1 1 550.700 5.388 10 0 KKAEMO CCCCc1ccc(C(=O)N2CCCN(C(=O)[C@H](C)[N@H+]3CCc4sccc4[C@H]3c3ccccc3C)CC2)cc1 ZINC000248120708 572254268 /nfs/dbraw/zinc/25/42/68/572254268.db2.gz XIEWENUXHUVVSR-VVFBEHOQSA-N 1 1 543.777 6.110 10 0 KKAEMO Cc1ccc(-c2cc3c(c(OC[C@@H]4CCC[N@H+](C)C4)c2)OCCN(C(=O)Cc2c(C)noc2C)C3)s1 ZINC000012570868 553398311 /nfs/dbraw/zinc/39/83/11/553398311.db2.gz MKRIZLUJEOSRJZ-OAQYLSRUSA-N 1 1 509.672 5.013 10 0 KKAEMO Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(Cc2cncc(C[NH+]3CCC(=C4c5ccc(Cl)cc5CCc5cccnc54)CC3)c2)CC1 ZINC000077287154 553658795 /nfs/dbraw/zinc/65/87/95/553658795.db2.gz QMAUPLJMOVSLAU-UHFFFAOYSA-N 1 1 724.780 9.571 10 0 in-vitro KKAEMO Cc1nn(-c2ccccc2)c2nc(CC(C)C)nc(N3CCC[N@@H+](Cc4ccc(C(F)(F)F)cc4)CC3)c12 ZINC000035924671 554097087 /nfs/dbraw/zinc/09/70/87/554097087.db2.gz SXNZZUJLJACDQC-UHFFFAOYSA-N 1 1 522.619 6.054 10 0 KKAEMO CC(=O)N1CC[NH+](C[C@H](O)CP(=O)(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)CC1 ZINC000059530757 554406713 /nfs/dbraw/zinc/40/67/13/554406713.db2.gz WOJXCOPRZJDAKW-MHFHECCJSA-N 1 1 542.742 5.659 10 0 KKAEMO COc1cccc(CCNC(=O)CC[C@H]2C[N@H+](C(C)C)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000102463105 554935496 /nfs/dbraw/zinc/93/54/96/554935496.db2.gz MWOTZZIZMXBAEA-ABYGYWHVSA-N 1 1 560.705 5.074 10 0 KKAEMO CC(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H]([N@H+]2CC[C@@]3(C=Cc4ccccc43)[C@@H](C)C2)C1 ZINC000029128137 562000566 /nfs/dbraw/zinc/00/05/66/562000566.db2.gz BWWUOZUJVUFGJV-OJKOBIMHSA-N 1 1 528.634 6.962 10 0 KKAEMO O=C(Nc1ncnc2c1ncn2[C@@H]1C[N@H+](C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CO)O1)c1ccccc1 ZINC000205802608 571571497 /nfs/dbraw/zinc/57/14/97/571571497.db2.gz XFQQPEYYQOKYTE-JSOSNVBQSA-N 1 1 596.691 5.262 10 0 KKAEMO O=C(Nc1ncnc2c1ncn2[C@@H]1C[N@@H+](C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CO)O1)c1ccccc1 ZINC000205802608 571571500 /nfs/dbraw/zinc/57/15/00/571571500.db2.gz XFQQPEYYQOKYTE-JSOSNVBQSA-N 1 1 596.691 5.262 10 0 KKAEMO COc1cc(C(=O)N2CC[C@](CC[N@H+]3CC[C@@H](c4ccccc4)[C@H](C(N)=O)C3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000252508184 572261980 /nfs/dbraw/zinc/26/19/80/572261980.db2.gz XFSIXSFGDRTCKQ-SCZOVYFASA-N 1 1 640.608 5.784 10 0 KKAEMO COc1cc(C(=O)Nc2c(Br)cc(Br)cc2C[N@@H+](C)C2CCCCC2)ccc1OC(C)=O ZINC000004212197 561694113 /nfs/dbraw/zinc/69/41/13/561694113.db2.gz DQTRREPKGJIABH-UHFFFAOYSA-N 1 1 568.306 6.162 10 0 in-man KKAEMO COc1ccc(CC[N@H+]2CCC[C@H]2CN(C(=O)Nc2ccccc2)[C@@H](CNC(=O)Nc2ccccc2)CC2CCCCC2)cc1 ZINC000006745521 561703187 /nfs/dbraw/zinc/70/31/87/561703187.db2.gz LHVZTKWLFJHKMG-SZAHLOSFSA-N 1 1 611.831 7.397 10 0 KKAEMO C[C@@H]1N[C@H](c2cccc([C@H]3[NH2+][C@@H](C)C(c4ccccc4)(c4ccccc4)O3)n2)OC1(c1ccccc1)c1ccccc1 ZINC000097976256 553968869 /nfs/dbraw/zinc/96/88/69/553968869.db2.gz RQXPVLMMPSKAED-AIYQPOGASA-N 1 1 553.706 6.983 10 0 KKAEMO COC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1C[NH+]1CCC(Cc2ccc(F)cc2)CC1 ZINC000013475857 561714693 /nfs/dbraw/zinc/71/46/93/561714693.db2.gz QPKZYMPVZYOAII-UHFFFAOYSA-N 1 1 517.601 5.914 10 0 KKAEMO Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1C[N@H+](C[C@H](O)COCc1ccccc1)C1CC1 ZINC000036301770 554211802 /nfs/dbraw/zinc/21/18/02/554211802.db2.gz YKDGHUKPMAWVAM-MHZLTWQESA-N 1 1 518.057 6.169 10 0 KKAEMO Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1C[N@@H+](C[C@H](O)COCc1ccccc1)C1CC1 ZINC000036301770 554211808 /nfs/dbraw/zinc/21/18/08/554211808.db2.gz YKDGHUKPMAWVAM-MHZLTWQESA-N 1 1 518.057 6.169 10 0 KKAEMO Cc1ccc(-c2nnc(SCc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)n2-c2ccccc2F)cc1 ZINC000037398589 554240870 /nfs/dbraw/zinc/24/08/70/554240870.db2.gz KOZYMOGWDVYXMQ-UHFFFAOYSA-N 1 1 501.631 5.062 10 0 KKAEMO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@H]3c3ccccc3C)C[C@H]2C)c(C)c1 ZINC000101340935 554735414 /nfs/dbraw/zinc/73/54/14/554735414.db2.gz XJIHYSSITLBUAM-FYBSXPHGSA-N 1 1 565.805 5.241 10 0 KKAEMO O=C(CC[C@H]1C[N@@H+](Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2 ZINC000102361045 554915700 /nfs/dbraw/zinc/91/57/00/554915700.db2.gz LWTTXYYJPMWWEB-RBJSKKJNSA-N 1 1 579.116 5.639 10 0 KKAEMO O=C(CC[C@H]1C[N@H+](Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2 ZINC000102361045 554915703 /nfs/dbraw/zinc/91/57/03/554915703.db2.gz LWTTXYYJPMWWEB-RBJSKKJNSA-N 1 1 579.116 5.639 10 0 KKAEMO Cc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000102840578 555081461 /nfs/dbraw/zinc/08/14/61/555081461.db2.gz XNBUPFOVFSCFRH-WINIVTDRSA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2)cc1 ZINC000102840578 555081463 /nfs/dbraw/zinc/08/14/63/555081463.db2.gz XNBUPFOVFSCFRH-WINIVTDRSA-N 1 1 542.532 5.684 10 0 KKAEMO Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@@H](c1ccccc1)N(C=O)C(=O)C1CCC(F)(F)CC1 ZINC000103564582 555450075 /nfs/dbraw/zinc/45/00/75/555450075.db2.gz VOAHTIZOTHESLT-XUJYPJAKSA-N 1 1 541.687 5.820 10 0 in-vitro KKAEMO COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@H+](C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3N(C)CC2 ZINC000028538622 561935182 /nfs/dbraw/zinc/93/51/82/561935182.db2.gz XGEAUXVPBXUBKN-NSOVKSMOSA-N 1 1 594.708 6.556 10 0 in-vitro KKAEMO CC(C)[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C[C@@H](O)COc1ccccc1 ZINC000104912705 571387566 /nfs/dbraw/zinc/38/75/66/571387566.db2.gz CVZDDPDJXSCPDO-SSEXGKCCSA-N 1 1 555.763 6.187 10 0 KKAEMO O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CSC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)[NH2+]1 ZINC000107374710 571419967 /nfs/dbraw/zinc/41/99/67/571419967.db2.gz RIWGCGNKXDWZGZ-FQEVSTJZSA-N 1 1 561.457 5.400 10 0 KKAEMO CN1CCC[C@H]1Cc1cn([C@H](CS(=O)(=O)c2ccccc2)c2ccc3[nH]cc(C[C@H]4CCC[N@H+]4C)c3c2)c2ccc(/C=C/S(=O)(=O)c3ccccc3)cc12 ZINC000224277683 571512070 /nfs/dbraw/zinc/51/20/70/571512070.db2.gz QXOYOMFGGCWSJP-PBYLIISFSA-N 1 1 761.026 7.904 10 0 KKAEMO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(C[C@H](O)C[NH+]1CCOCC1)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000407986995 572156321 /nfs/dbraw/zinc/15/63/21/572156321.db2.gz PDUVASMJZRPEOU-RABABIQCSA-N 1 1 501.689 5.827 10 0 KKAEMO COc1cc(C(=O)N2CC[C@](CC[N@H+]3CC[C@H](c4ccccc4)[C@@H](C(N)=O)C3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC ZINC000252508182 572261951 /nfs/dbraw/zinc/26/19/51/572261951.db2.gz XFSIXSFGDRTCKQ-BCIXQDHQSA-N 1 1 640.608 5.784 10 0 KKAEMO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@H]3c3ccccc3C)C[C@@H]2C)c(C)c1 ZINC000253389014 572283099 /nfs/dbraw/zinc/28/30/99/572283099.db2.gz XJIHYSSITLBUAM-SETSBSEESA-N 1 1 565.805 5.241 10 0 KKAEMO C[N@@H+](Cc1ccc(OC2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014994503 553524328 /nfs/dbraw/zinc/52/43/28/553524328.db2.gz JCRCQIOXKGCFFN-UHFFFAOYSA-N 1 1 531.660 5.736 10 0 KKAEMO c1ccc(COC[C@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C[N@H+]2Cc2ccccc2)cc1 ZINC000072130354 553641526 /nfs/dbraw/zinc/64/15/26/553641526.db2.gz UMMMXEDKZOXSCP-QLLOZFISSA-N 1 1 613.798 7.844 10 0 in-vitro KKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936031 553768198 /nfs/dbraw/zinc/76/81/98/553768198.db2.gz RSESNOKYCHGODK-GOSISDBHSA-N 1 1 502.280 5.917 10 0 KKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000022936031 553768199 /nfs/dbraw/zinc/76/81/99/553768199.db2.gz RSESNOKYCHGODK-GOSISDBHSA-N 1 1 502.280 5.917 10 0 KKAEMO C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)CN2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011840204 561709897 /nfs/dbraw/zinc/70/98/97/561709897.db2.gz CTBJSMUOMDLEMR-UHSQPCAPSA-N 1 1 525.722 5.129 10 0 KKAEMO C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)CN2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011840204 561709899 /nfs/dbraw/zinc/70/98/99/561709899.db2.gz CTBJSMUOMDLEMR-UHSQPCAPSA-N 1 1 525.722 5.129 10 0 KKAEMO CN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[N@@H+]2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011840204 561709900 /nfs/dbraw/zinc/70/99/00/561709900.db2.gz CTBJSMUOMDLEMR-UHSQPCAPSA-N 1 1 525.722 5.129 10 0 KKAEMO CN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[N@H+]2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011840204 561709902 /nfs/dbraw/zinc/70/99/02/561709902.db2.gz CTBJSMUOMDLEMR-UHSQPCAPSA-N 1 1 525.722 5.129 10 0 KKAEMO COc1cc(C(=O)OCCN2CC[NH+](CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC ZINC000022463067 561759332 /nfs/dbraw/zinc/75/93/32/561759332.db2.gz BAQLUVXNKOTTHU-UHFFFAOYSA-N 1 1 598.165 5.833 10 0 in-man KKAEMO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(C[C@@H](O)C[NH+]1CCOCC1)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000059530756 554406760 /nfs/dbraw/zinc/40/67/60/554406760.db2.gz PDUVASMJZRPEOU-DXJNZMDBSA-N 1 1 501.689 5.827 10 0 KKAEMO Cc1cc(C)n2nc(C(=O)N3CCC[C@@H](COc4ccc(C[N@H+](C)Cc5cccc6ccccc65)cc4)C3)cc2n1 ZINC000102024932 554867446 /nfs/dbraw/zinc/86/74/46/554867446.db2.gz NQZDLLAJMHEFRO-HHHXNRCGSA-N 1 1 547.703 6.063 10 0 KKAEMO O=C(CC[C@H]1C[N@@H+](Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1)Nc1ccc(F)c(F)c1 ZINC000102705632 555014406 /nfs/dbraw/zinc/01/44/06/555014406.db2.gz YFPUOWQURNGBOM-MUAVYFROSA-N 1 1 571.087 6.189 10 0 KKAEMO Cc1ccc([C@H]2c3ccsc3CC[N@H+]2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@H](C)C2)cc1 ZINC000102840602 555081469 /nfs/dbraw/zinc/08/14/69/555081469.db2.gz DITAWFOPXQSSJS-HRFSGMKKSA-N 1 1 552.538 5.140 10 0 KKAEMO Cc1ccc([C@H]2c3ccsc3CC[N@@H+]2CC(=O)N2CCN(C(=O)c3cccc(Br)c3)[C@H](C)C2)cc1 ZINC000102840602 555081471 /nfs/dbraw/zinc/08/14/71/555081471.db2.gz DITAWFOPXQSSJS-HRFSGMKKSA-N 1 1 552.538 5.140 10 0 KKAEMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3cc(Br)ccc3C2)CC1 ZINC000036351925 562059533 /nfs/dbraw/zinc/05/95/33/562059533.db2.gz WRVVPUYJWISJIA-JOCHJYFZSA-N 1 1 537.905 5.271 10 0 KKAEMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)nccc2Oc1ccc(-c2cnc(Nc3ccc(F)cc3)n(C)c2=O)nc1 ZINC000043202030 562646907 /nfs/dbraw/zinc/64/69/07/562646907.db2.gz UVNDVSUMHWZESZ-UHFFFAOYSA-N 1 1 612.662 5.175 10 0 KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CC[N@@H+](C)[C@@H]4C2)CCN1C ZINC000042851784 565111805 /nfs/dbraw/zinc/11/18/05/565111805.db2.gz YJRWQNIRFXVBRB-WDYNHAJCSA-N 1 1 608.735 6.859 10 0 biogenic,in-vivo KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@@H]4C2)CCN1C ZINC000042851784 565111814 /nfs/dbraw/zinc/11/18/14/565111814.db2.gz YJRWQNIRFXVBRB-WDYNHAJCSA-N 1 1 608.735 6.859 10 0 biogenic,in-vivo KKAEMO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@@H]3c3ccccc3C)C[C@@H]2C)c(C)c1 ZINC000105060869 571390834 /nfs/dbraw/zinc/39/08/34/571390834.db2.gz XJIHYSSITLBUAM-QCDSWUKFSA-N 1 1 565.805 5.241 10 0 KKAEMO CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(C[C@H](O)C[NH+]1CCOCC1)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000407986899 572156412 /nfs/dbraw/zinc/15/64/12/572156412.db2.gz PDUVASMJZRPEOU-GIPQCGNUSA-N 1 1 501.689 5.827 10 0 KKAEMO Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)[N@@H+]2CC[C@H](NC(=O)OC(C)(C)C)c1ccc(OCc2ccccc2)cc1 ZINC000077285143 553657878 /nfs/dbraw/zinc/65/78/78/553657878.db2.gz VIFVRAVPSWGQGA-OASDMKMQSA-N 1 1 573.782 7.113 10 0 in-vitro KKAEMO COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000101761321 554836927 /nfs/dbraw/zinc/83/69/27/554836927.db2.gz AAHYALIDBCETTH-XDFJSJKPSA-N 1 1 552.763 5.616 10 0 KKAEMO COc1ccccc1N1CC[NH+]([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000101761321 554836929 /nfs/dbraw/zinc/83/69/29/554836929.db2.gz AAHYALIDBCETTH-XDFJSJKPSA-N 1 1 552.763 5.616 10 0 KKAEMO CCOc1ccc(NC(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000103040034 555224651 /nfs/dbraw/zinc/22/46/51/555224651.db2.gz PGUUYDUCKRLKMC-PBBNMVCDSA-N 1 1 550.700 5.388 10 0 KKAEMO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)Nc5ccc(C(C)C)cc5)CC4)n3c2)c1 ZINC000103427508 555408958 /nfs/dbraw/zinc/40/89/58/555408958.db2.gz QBJAFHLGZJTIMF-UHFFFAOYSA-N 1 1 557.742 7.758 10 0 KKAEMO CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CC[NH+](C)CC2)cc1 ZINC000028823386 561967934 /nfs/dbraw/zinc/96/79/34/561967934.db2.gz MJSDAAXHDSFRKD-UHFFFAOYSA-N 1 1 574.814 6.154 10 0 KKAEMO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CC[NH2+][C@@H]4C2)CCN1C ZINC000030726881 562036021 /nfs/dbraw/zinc/03/60/21/562036021.db2.gz REKCBEFSIKOPTD-IZLXSDGUSA-N 1 1 594.708 6.517 10 0 in-vitro KKAEMO COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCc3ccccc3)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000150340516 571457836 /nfs/dbraw/zinc/45/78/36/571457836.db2.gz ZYMOBLBBSPPQBC-LJEWAXOPSA-N 1 1 714.903 8.636 10 0 KKAEMO CC(=O)N1CC[NH+](C[C@H](O)C[P@@](=O)(O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)CC1 ZINC000407987050 572156267 /nfs/dbraw/zinc/15/62/67/572156267.db2.gz WOJXCOPRZJDAKW-ALRPQQHQSA-N 1 1 542.742 5.659 10 0 KKAEMO CCCCc1ccc(C(=O)N2CCCN(C(=O)[C@@H](C)[N@H+]3CCc4sccc4[C@H]3c3ccccc3C)CC2)cc1 ZINC000248120705 572254237 /nfs/dbraw/zinc/25/42/37/572254237.db2.gz XIEWENUXHUVVSR-OOWIMERYSA-N 1 1 543.777 6.110 10 0 KKAEMO