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[NH+]4C)cc3)c1)[N@@H+](C)CC2 ZINC000004096650 552436207 /nfs/dbraw/zinc/43/62/07/552436207.db2.gz FDABVSXGAMFQQH-XZWHSSHBSA-N 2 1 596.724 6.156 10 0 biogenic,in-vivo KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000004096650 552436209 /nfs/dbraw/zinc/43/62/09/552436209.db2.gz FDABVSXGAMFQQH-XZWHSSHBSA-N 2 1 596.724 6.156 10 0 biogenic,in-vivo KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000004096650 552436213 /nfs/dbraw/zinc/43/62/13/552436213.db2.gz FDABVSXGAMFQQH-XZWHSSHBSA-N 2 1 596.724 6.156 10 0 biogenic,in-vivo KKAEMP COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)ccc3O)cc1)[NH+](C)CC2 ZINC000008551980 560209392 /nfs/dbraw/zinc/20/93/92/560209392.db2.gz FDABVSXGAMFQQH-KYJUHHDHSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000008551980 560209394 /nfs/dbraw/zinc/20/93/94/560209394.db2.gz FDABVSXGAMFQQH-KYJUHHDHSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000008551980 560209396 /nfs/dbraw/zinc/20/93/96/560209396.db2.gz FDABVSXGAMFQQH-KYJUHHDHSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)[N@H+](C)CC3 ZINC000139836561 565199491 /nfs/dbraw/zinc/19/94/91/565199491.db2.gz UYNHKOIUEXICNQ-VMPREFPWSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)[N@@H+](C)CC3 ZINC000139836561 565199496 /nfs/dbraw/zinc/19/94/96/565199496.db2.gz UYNHKOIUEXICNQ-VMPREFPWSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)[NH+](C)CC3 ZINC000139836561 565199502 /nfs/dbraw/zinc/19/95/02/565199502.db2.gz UYNHKOIUEXICNQ-VMPREFPWSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)[NH+](C)CC3 ZINC000139836561 565199508 /nfs/dbraw/zinc/19/95/08/565199508.db2.gz UYNHKOIUEXICNQ-VMPREFPWSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N@@H+]2C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[NH+]2C)OCO4)cc1 ZINC000049823130 562687037 /nfs/dbraw/zinc/68/70/37/562687037.db2.gz FQGDAWBCXCLRFT-CONSDPRKSA-N 2 1 668.787 6.491 10 0 KKAEMP COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[NH+]2C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@H+]2C)OCO4)cc1 ZINC000049823130 562687038 /nfs/dbraw/zinc/68/70/38/562687038.db2.gz FQGDAWBCXCLRFT-CONSDPRKSA-N 2 1 668.787 6.491 10 0 KKAEMP COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[NH+]2C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@@H+]2C)OCO4)cc1 ZINC000049823130 562687039 /nfs/dbraw/zinc/68/70/39/562687039.db2.gz FQGDAWBCXCLRFT-CONSDPRKSA-N 2 1 668.787 6.491 10 0 KKAEMP O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CC[N@@H+](C[C@@]34C[C@@H]3C=CCCCC[NH+]3[C@H]41)CCCC/C=C\CC2 ZINC000004769727 561695320 /nfs/dbraw/zinc/69/53/20/561695320.db2.gz FUCSLKWLLSEMDQ-MGOZPMTQSA-N 2 1 548.775 6.856 10 0 in-vivo KKAEMP O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CC[NH+](C[C@@]34C[C@@H]3C=CCCCC[N@@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000004769727 561695321 /nfs/dbraw/zinc/69/53/21/561695321.db2.gz FUCSLKWLLSEMDQ-MGOZPMTQSA-N 2 1 548.775 6.856 10 0 in-vivo KKAEMP O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CC[NH+](C[C@@]34C[C@@H]3C=CCCCC[N@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000004769727 561695322 /nfs/dbraw/zinc/69/53/22/561695322.db2.gz FUCSLKWLLSEMDQ-MGOZPMTQSA-N 2 1 548.775 6.856 10 0 in-vivo KKAEMP COc1ccc(C[C@H]2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CC[NH+]5C)ccc4O)c(OC)cc3CC[N@@H+]2C)cc1 ZINC000006017975 565088762 /nfs/dbraw/zinc/08/87/62/565088762.db2.gz MIBATSHDJRIUJK-AJQTZOPKSA-N 2 1 624.778 6.762 10 0 endogenous,in-man KKAEMP COc1ccc(C[C@H]2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CC[N@H+]5C)ccc4O)c(OC)cc3CC[NH+]2C)cc1 ZINC000006017975 565088769 /nfs/dbraw/zinc/08/87/69/565088769.db2.gz MIBATSHDJRIUJK-AJQTZOPKSA-N 2 1 624.778 6.762 10 0 endogenous,in-man KKAEMP COc1ccc(C[C@H]2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CC[N@@H+]5C)ccc4O)c(OC)cc3CC[NH+]2C)cc1 ZINC000006017975 565088775 /nfs/dbraw/zinc/08/87/75/565088775.db2.gz MIBATSHDJRIUJK-AJQTZOPKSA-N 2 1 624.778 6.762 10 0 endogenous,in-man KKAEMP COc1cccc(N2CCN(C(=O)CC[C@H]3C[N@@H+](CC(c4ccccc4)c4ccccc4)CC[C@H]3[NH+](C)C)CC2)c1 ZINC000102565163 554969687 /nfs/dbraw/zinc/96/96/87/554969687.db2.gz OJLYNKKZVYEYPA-BFGHFXMOSA-N 2 1 554.779 5.208 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000085835871 553687136 /nfs/dbraw/zinc/68/71/36/553687136.db2.gz UYNHKOIUEXICNQ-URLMMPGGSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000085835871 553687139 /nfs/dbraw/zinc/68/71/39/553687139.db2.gz UYNHKOIUEXICNQ-URLMMPGGSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[NH+](C)CC3 ZINC000085835871 553687142 /nfs/dbraw/zinc/68/71/42/553687142.db2.gz UYNHKOIUEXICNQ-URLMMPGGSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[NH+](C)CC3 ZINC000085835871 553687145 /nfs/dbraw/zinc/68/71/45/553687145.db2.gz UYNHKOIUEXICNQ-URLMMPGGSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1cc(Nc2[nH+]c3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCC[NH3+])cc(OC)c1OC ZINC000028823356 561967975 /nfs/dbraw/zinc/96/79/75/561967975.db2.gz ZBNRQFSSANJIQJ-UHFFFAOYSA-N 2 1 539.721 5.689 10 0 KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4[NH2+]CCc5cc(OC)c(O)cc54)cc3)c1)[N@@H+](C)CC2 ZINC000004097172 560194361 /nfs/dbraw/zinc/19/43/61/560194361.db2.gz MLNXJBWXCQOCIN-URLMMPGGSA-N 2 1 582.697 5.814 10 0 in-vitro KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)[N@H+](C)CC3 ZINC000105354554 565198234 /nfs/dbraw/zinc/19/82/34/565198234.db2.gz UYNHKOIUEXICNQ-WDYNHAJCSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)[N@@H+](C)CC3 ZINC000105354554 565198237 /nfs/dbraw/zinc/19/82/37/565198237.db2.gz UYNHKOIUEXICNQ-WDYNHAJCSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)[NH+](C)CC3 ZINC000105354554 565198242 /nfs/dbraw/zinc/19/82/42/565198242.db2.gz UYNHKOIUEXICNQ-WDYNHAJCSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)[NH+](C)CC3 ZINC000105354554 565198247 /nfs/dbraw/zinc/19/82/47/565198247.db2.gz UYNHKOIUEXICNQ-WDYNHAJCSA-N 2 1 638.761 6.868 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[N@H+](C)CC3 ZINC000085541011 553683121 /nfs/dbraw/zinc/68/31/21/553683121.db2.gz UYNHKOIUEXICNQ-FQLXRVMXSA-N 2 1 638.761 6.868 10 0 biogenic,in-vitro KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000085541011 553683122 /nfs/dbraw/zinc/68/31/22/553683122.db2.gz UYNHKOIUEXICNQ-FQLXRVMXSA-N 2 1 638.761 6.868 10 0 biogenic,in-vitro KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[NH+](C)CC3 ZINC000085541011 553683123 /nfs/dbraw/zinc/68/31/23/553683123.db2.gz UYNHKOIUEXICNQ-FQLXRVMXSA-N 2 1 638.761 6.868 10 0 biogenic,in-vitro KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)[NH+](C)CC3 ZINC000085541011 553683124 /nfs/dbraw/zinc/68/31/24/553683124.db2.gz UYNHKOIUEXICNQ-FQLXRVMXSA-N 2 1 638.761 6.868 10 0 biogenic,in-vitro KKAEMP O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CC[N@@H+](C[C@@]34C[C@H]3C=CCCCC[NH+]3[C@H]41)CCCC/C=C\CC2 ZINC000005741898 561697963 /nfs/dbraw/zinc/69/79/63/561697963.db2.gz FUCSLKWLLSEMDQ-AKCFSLPDSA-N 2 1 548.775 6.856 10 0 in-vivo KKAEMP O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CC[NH+](C[C@@]34C[C@H]3C=CCCCC[N@@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000005741898 561697964 /nfs/dbraw/zinc/69/79/64/561697964.db2.gz FUCSLKWLLSEMDQ-AKCFSLPDSA-N 2 1 548.775 6.856 10 0 in-vivo KKAEMP O[C@@]12C=C(c3nccc4c5ccccc5[nH]c43)[C@@H]3CC[NH+](C[C@@]34C[C@H]3C=CCCCC[N@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000005741898 561697965 /nfs/dbraw/zinc/69/79/65/561697965.db2.gz FUCSLKWLLSEMDQ-AKCFSLPDSA-N 2 1 548.775 6.856 10 0 in-vivo KKAEMP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3[NH+](C)CC2)CC[N@@H+]1C ZINC000030726919 562036057 /nfs/dbraw/zinc/03/60/57/562036057.db2.gz XIOGHHPVBVXQIV-VSGBNLITSA-N 2 1 594.708 6.556 10 0 biogenic,in-vitro KKAEMP COc1ccc2cc1Oc1cc3c(cc1OC)CC[NH+](C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(O)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000096900383 562796863 /nfs/dbraw/zinc/79/68/63/562796863.db2.gz DQFIZQYILFTDPW-WDYNHAJCSA-N 2 1 608.735 6.859 10 0 KKAEMP COc1ccc2cc1Oc1cc3c(cc1OC)CC[N@@H+](C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(O)cc3c1[C@H](C2)[NH+](C)CC3 ZINC000096900383 562796864 /nfs/dbraw/zinc/79/68/64/562796864.db2.gz DQFIZQYILFTDPW-WDYNHAJCSA-N 2 1 608.735 6.859 10 0 KKAEMP COc1ccc2cc1Oc1cc3c(cc1OC)CC[N@H+](C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(O)cc3c1[C@H](C2)[NH+](C)CC3 ZINC000096900383 562796865 /nfs/dbraw/zinc/79/68/65/562796865.db2.gz DQFIZQYILFTDPW-WDYNHAJCSA-N 2 1 608.735 6.859 10 0 KKAEMP CCCCCN(CCCCC)C(=O)c1ccc2[nH+]c(Nc3cc(OC)c(OC)c(OC)c3)n(CCC[NH3+])c2c1 ZINC000028823367 561967917 /nfs/dbraw/zinc/96/79/17/561967917.db2.gz SSPFJHMUFWCPDS-UHFFFAOYSA-N 2 1 539.721 5.977 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CC[NH+](C)[C@@H]4C2)CC[N@@H+]1C ZINC000030726940 565107137 /nfs/dbraw/zinc/10/71/37/565107137.db2.gz FBCXFKWMGIWMJQ-IHLOFXLRSA-N 2 1 622.762 7.162 10 0 biogenic,in-vivo KKAEMP COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1 ZINC000042805235 554296862 /nfs/dbraw/zinc/29/68/62/554296862.db2.gz UHYCXSGUNAWVBW-CZNDPXEESA-N 2 1 638.805 7.065 10 0 in-vivo KKAEMP COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)cc1 ZINC000042805235 554296866 /nfs/dbraw/zinc/29/68/66/554296866.db2.gz UHYCXSGUNAWVBW-CZNDPXEESA-N 2 1 638.805 7.065 10 0 in-vivo KKAEMP COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1 ZINC000042805235 554296870 /nfs/dbraw/zinc/29/68/70/554296870.db2.gz UHYCXSGUNAWVBW-CZNDPXEESA-N 2 1 638.805 7.065 10 0 in-vivo KKAEMP COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3 ZINC000030726955 562036069 /nfs/dbraw/zinc/03/60/69/562036069.db2.gz HIQZXOFBXJICTD-IHLOFXLRSA-N 2 1 622.762 6.743 10 0 in-vitro KKAEMP COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@H+](C)CC3 ZINC000030726955 562036071 /nfs/dbraw/zinc/03/60/71/562036071.db2.gz HIQZXOFBXJICTD-IHLOFXLRSA-N 2 1 622.762 6.743 10 0 in-vitro KKAEMP COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000030726955 562036074 /nfs/dbraw/zinc/03/60/74/562036074.db2.gz HIQZXOFBXJICTD-IHLOFXLRSA-N 2 1 622.762 6.743 10 0 in-vitro KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)ccc3O)cc1)[NH+](C)CC2 ZINC000004097171 560194393 /nfs/dbraw/zinc/19/43/93/560194393.db2.gz FDABVSXGAMFQQH-LOYHVIPDSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(O)c(OC)cc5CC[N@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000004097171 560194395 /nfs/dbraw/zinc/19/43/95/560194395.db2.gz FDABVSXGAMFQQH-LOYHVIPDSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000004097171 560194396 /nfs/dbraw/zinc/19/43/96/560194396.db2.gz FDABVSXGAMFQQH-LOYHVIPDSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(O)c(OC)cc5CC[NH+]4C)ccc3O)cc1)[N@@H+](C)CC2 ZINC000008551981 560209410 /nfs/dbraw/zinc/20/94/10/560209410.db2.gz FDABVSXGAMFQQH-IHLOFXLRSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(O)c(OC)cc5CC[N@H+]4C)ccc3O)cc1)[NH+](C)CC2 ZINC000008551981 560209411 /nfs/dbraw/zinc/20/94/11/560209411.db2.gz FDABVSXGAMFQQH-IHLOFXLRSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(O)c(OC)cc5CC[N@@H+]4C)ccc3O)cc1)[NH+](C)CC2 ZINC000008551981 560209412 /nfs/dbraw/zinc/20/94/12/560209412.db2.gz FDABVSXGAMFQQH-IHLOFXLRSA-N 2 1 596.724 6.156 10 0 in-vitro KKAEMP COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC(C)=O)c(OC)cc5CC[N@@H+]4C)ccc3OC(C)=O)cc1)[NH+](C)CC2 ZINC000150378398 571466570 /nfs/dbraw/zinc/46/65/70/571466570.db2.gz ODWNDEKOMWWXMH-VSJLXWSYSA-N 2 1 694.825 6.899 10 0 KKAEMP COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC(C)=O)c(OC)cc5CC[NH+]4C)ccc3OC(C)=O)cc1)[N@H+](C)CC2 ZINC000150378398 571466571 /nfs/dbraw/zinc/46/65/71/571466571.db2.gz ODWNDEKOMWWXMH-VSJLXWSYSA-N 2 1 694.825 6.899 10 0 KKAEMP COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC(C)=O)c(OC)cc5CC[NH+]4C)ccc3OC(C)=O)cc1)[N@@H+](C)CC2 ZINC000150378398 571466573 /nfs/dbraw/zinc/46/65/73/571466573.db2.gz ODWNDEKOMWWXMH-VSJLXWSYSA-N 2 1 694.825 6.899 10 0 KKAEMP COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[NH2+][C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2 ZINC000030726884 562036098 /nfs/dbraw/zinc/03/60/98/562036098.db2.gz AKGWXHYTRBFUAD-SXOMAYOGSA-N 2 1 580.681 6.214 10 0 biogenic,in-vitro KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(OC)c(c3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000058639925 562701192 /nfs/dbraw/zinc/70/11/92/562701192.db2.gz SVQMVSCWYACSCP-KYJUHHDHSA-N 2 1 652.788 7.171 10 0 in-vitro KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(OC)c(c3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3 ZINC000058639925 562701193 /nfs/dbraw/zinc/70/11/93/562701193.db2.gz SVQMVSCWYACSCP-KYJUHHDHSA-N 2 1 652.788 7.171 10 0 in-vitro KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(OC)c(c3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3 ZINC000058639925 562701194 /nfs/dbraw/zinc/70/11/94/562701194.db2.gz SVQMVSCWYACSCP-KYJUHHDHSA-N 2 1 652.788 7.171 10 0 in-vitro KKAEMP CCn1ccc(=[NH+]c2ccc(NC(=O)c3ccc(N=C4C=C[N@@H+](CC)c5ccc(N)cc54)cc3)cc2)cc1 ZINC000377813731 562896057 /nfs/dbraw/zinc/89/60/57/562896057.db2.gz PCXUKRQJSLFFCD-UHFFFAOYSA-N 2 1 502.622 5.782 10 0 KKAEMP COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@@H+](C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3[NH+](C)CC2 ZINC000028538622 561935184 /nfs/dbraw/zinc/93/51/84/561935184.db2.gz XGEAUXVPBXUBKN-NSOVKSMOSA-N 2 1 594.708 6.556 10 0 in-vitro KKAEMP COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[N@H+](C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3[NH+](C)CC2 ZINC000028538622 561935186 /nfs/dbraw/zinc/93/51/86/561935186.db2.gz XGEAUXVPBXUBKN-NSOVKSMOSA-N 2 1 594.708 6.556 10 0 in-vitro KKAEMP COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[NH+](C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3[N@H+](C)CC2 ZINC000028538622 561935188 /nfs/dbraw/zinc/93/51/88/561935188.db2.gz XGEAUXVPBXUBKN-NSOVKSMOSA-N 2 1 594.708 6.556 10 0 in-vitro KKAEMP COc1cc2c3c(c1O)Oc1cc4c(cc1OC)CC[NH+](C)[C@H]4Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3[N@@H+](C)CC2 ZINC000028538622 561935190 /nfs/dbraw/zinc/93/51/90/561935190.db2.gz XGEAUXVPBXUBKN-NSOVKSMOSA-N 2 1 594.708 6.556 10 0 in-vitro KKAEMP FC1(F)c2cc(-c3c[nH]c([C@@H]4CC5(CC5)C[NH2+]4)n3)ccc2-c2ccc(-c3ccc4nc([C@H]5[NH2+][C@@H]6CC[C@H]5C6)[nH]c4c3)cc21 ZINC000145908964 571456619 /nfs/dbraw/zinc/45/66/19/571456619.db2.gz DKMCUKSJHIRAKX-OSBOVTLVSA-N 2 1 574.679 7.368 10 0 KKAEMP C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[NH+]2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011840204 561709894 /nfs/dbraw/zinc/70/98/94/561709894.db2.gz CTBJSMUOMDLEMR-UHSQPCAPSA-N 2 1 525.722 5.129 10 0 KKAEMP C[NH+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[N@@H+]2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011840204 561709895 /nfs/dbraw/zinc/70/98/95/561709895.db2.gz CTBJSMUOMDLEMR-UHSQPCAPSA-N 2 1 525.722 5.129 10 0 KKAEMP C[NH+]1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)C[N@H+]2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011840204 561709896 /nfs/dbraw/zinc/70/98/96/561709896.db2.gz CTBJSMUOMDLEMR-UHSQPCAPSA-N 2 1 525.722 5.129 10 0 KKAEMP COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)ccc3O)cc1)[NH+](C)CC2 ZINC000066139644 562713510 /nfs/dbraw/zinc/71/35/10/562713510.db2.gz AQASRZOCERRGBL-ACHIHNKUSA-N 2 1 624.778 6.762 10 0 KKAEMP COc1cc2c(cc1OC)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000066139644 562713511 /nfs/dbraw/zinc/71/35/11/562713511.db2.gz AQASRZOCERRGBL-ACHIHNKUSA-N 2 1 624.778 6.762 10 0 KKAEMP COc1cc2c(cc1OC)[C@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)cc3)c1)[NH+](C)CC2 ZINC000066139644 562713512 /nfs/dbraw/zinc/71/35/12/562713512.db2.gz AQASRZOCERRGBL-ACHIHNKUSA-N 2 1 624.778 6.762 10 0 KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CC[N@H+](C)[C@@H]4C2)CC[NH+]1C ZINC000042851784 565111787 /nfs/dbraw/zinc/11/17/87/565111787.db2.gz YJRWQNIRFXVBRB-WDYNHAJCSA-N 2 1 608.735 6.859 10 0 biogenic,in-vivo KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CC[NH+](C)[C@@H]4C2)CC[N@H+]1C ZINC000042851784 565111792 /nfs/dbraw/zinc/11/17/92/565111792.db2.gz YJRWQNIRFXVBRB-WDYNHAJCSA-N 2 1 608.735 6.859 10 0 biogenic,in-vivo KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CC[NH+](C)[C@@H]4C2)CC[N@@H+]1C ZINC000042851784 565111799 /nfs/dbraw/zinc/11/17/99/565111799.db2.gz YJRWQNIRFXVBRB-WDYNHAJCSA-N 2 1 608.735 6.859 10 0 biogenic,in-vivo KKAEMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CC[NH2+][C@@H]4C2)CC[N@@H+]1C ZINC000030726881 562036019 /nfs/dbraw/zinc/03/60/19/562036019.db2.gz REKCBEFSIKOPTD-IZLXSDGUSA-N 2 1 594.708 6.517 10 0 in-vitro KKAEMP COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1Oc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1 ZINC000044305583 562653517 /nfs/dbraw/zinc/65/35/17/562653517.db2.gz UHYCXSGUNAWVBW-LQJZCPKCSA-N 2 1 638.805 7.065 10 0 KKAEMP COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1Oc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C)cc1 ZINC000044305583 562653518 /nfs/dbraw/zinc/65/35/18/562653518.db2.gz UHYCXSGUNAWVBW-LQJZCPKCSA-N 2 1 638.805 7.065 10 0 KKAEMP COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[NH+]2C)cc1Oc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C)cc1 ZINC000044305583 562653519 /nfs/dbraw/zinc/65/35/19/562653519.db2.gz UHYCXSGUNAWVBW-LQJZCPKCSA-N 2 1 638.805 7.065 10 0 KKAEMP COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C)ccc3OCc3ccccc3)cc1)[NH+](C)CC2 ZINC000150340516 571457834 /nfs/dbraw/zinc/45/78/34/571457834.db2.gz ZYMOBLBBSPPQBC-LJEWAXOPSA-N 2 1 714.903 8.636 10 0 KKAEMP