smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@H]3CO)[C@@H](CO)C[NH+]1CC2 ZINC000004972685 552490860 /nfs/dbraw/zinc/49/08/60/552490860.db2.gz QJHZBKCUEXKPSQ-KVBKHCHESA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C[C@H]3CO)[C@@H](CO)C[NH+]1CC2 ZINC000004972685 552490858 /nfs/dbraw/zinc/49/08/58/552490858.db2.gz QJHZBKCUEXKPSQ-KVBKHCHESA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C[C@H]3CO)[C@@H](CO)C[N@@H+]1CC2 ZINC000004972685 552490857 /nfs/dbraw/zinc/49/08/57/552490857.db2.gz QJHZBKCUEXKPSQ-KVBKHCHESA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@H]1CC3(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@H]3CO)[C@@H](CO)C[NH+]1CC2 ZINC000004972686 552490909 /nfs/dbraw/zinc/49/09/09/552490909.db2.gz QJHZBKCUEXKPSQ-UEXFBOQBSA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@H]1CC3(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C[C@H]3CO)[C@@H](CO)C[NH+]1CC2 ZINC000004972686 552490908 /nfs/dbraw/zinc/49/09/08/552490908.db2.gz QJHZBKCUEXKPSQ-UEXFBOQBSA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@H]1CC3(C[C@@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C[C@@H]3CO)[C@H](CO)C[NH+]1CC2 ZINC000004972686 552490906 /nfs/dbraw/zinc/49/09/06/552490906.db2.gz QJHZBKCUEXKPSQ-UEXFBOQBSA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@H]3CO)[C@@H](CO)C[NH+]1CC2 ZINC000004972687 552490873 /nfs/dbraw/zinc/49/08/73/552490873.db2.gz QJHZBKCUEXKPSQ-BRRXSZCWSA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C[C@H]3CO)[C@@H](CO)C[NH+]1CC2 ZINC000004972687 552490871 /nfs/dbraw/zinc/49/08/71/552490871.db2.gz QJHZBKCUEXKPSQ-BRRXSZCWSA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C[C@@H]3CO)[C@H](CO)C[NH+]1CC2 ZINC000004972687 552490869 /nfs/dbraw/zinc/49/08/69/552490869.db2.gz QJHZBKCUEXKPSQ-BRRXSZCWSA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[N@@H+]4C[C@@H]3CO)[C@H](CO)C[NH+]1CC2 ZINC000004972688 552490894 /nfs/dbraw/zinc/49/08/94/552490894.db2.gz QJHZBKCUEXKPSQ-DBEGSYSXSA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[N@H+]4C[C@@H]3CO)[C@H](CO)C[NH+]1CC2 ZINC000004972688 552490893 /nfs/dbraw/zinc/49/08/93/552490893.db2.gz QJHZBKCUEXKPSQ-DBEGSYSXSA-N 2 1 538.685 3.230 40 0 KGABMP COc1cc2c(cc1OC)[C@H]1CC3(C[C@H]4c5cc(OC)c(OC)cc5CC[NH+]4C[C@@H]3CO)[C@H](CO)C[N@@H+]1CC2 ZINC000004972688 552490891 /nfs/dbraw/zinc/49/08/91/552490891.db2.gz QJHZBKCUEXKPSQ-DBEGSYSXSA-N 2 1 538.685 3.230 40 0 KGABMP CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000006193055 552564871 /nfs/dbraw/zinc/56/48/71/552564871.db2.gz CCNWGRPCSRDELG-UHFFFAOYSA-N 2 1 501.741 3.276 40 0 KGABMP CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000006193056 552564864 /nfs/dbraw/zinc/56/48/64/552564864.db2.gz PPIZCZXYXWYTAU-UHFFFAOYSA-N 2 1 501.741 3.276 40 0 KGABMP CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000006193057 552564875 /nfs/dbraw/zinc/56/48/75/552564875.db2.gz KUHRZEGSOMOMBU-UHFFFAOYSA-N 2 1 501.741 3.276 40 0 KGABMP CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000006193058 552564850 /nfs/dbraw/zinc/56/48/50/552564850.db2.gz CAIGXPSMUGVXBM-UHFFFAOYSA-N 2 1 501.741 3.276 40 0 KGABMP CCc1ccc2[nH]c(=O)c(CN(CCC[NH+](CC)CC)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000020081500 553680575 /nfs/dbraw/zinc/68/05/75/553680575.db2.gz PTIHBGSAYFQLRO-UHFFFAOYSA-N 2 1 501.741 3.221 40 0 KGABMP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3ccccn3)CC2)no1)Cc1ccccc1 ZINC000020463590 553656818 /nfs/dbraw/zinc/65/68/18/553656818.db2.gz WTBIYQDQTMUHIC-DQEYMECFSA-N 2 1 502.663 3.209 40 0 biogenic,in-vitro KGABMP C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3ccccn3)CC2)no1)Cc1ccccc1 ZINC000020463590 553656815 /nfs/dbraw/zinc/65/68/15/553656815.db2.gz WTBIYQDQTMUHIC-DQEYMECFSA-N 2 1 502.663 3.209 40 0 biogenic,in-vitro KGABMP CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870835 1060024555 /nfs/dbraw/zinc/02/45/55/1060024555.db2.gz QTWMEJZKFJLTDZ-NCDPBEIOSA-N 2 1 503.647 3.002 40 0 biogenic,in-vitro KGABMP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870840 554534093 /nfs/dbraw/zinc/53/40/93/554534093.db2.gz NEAZVCFXRYQFAR-FMLGWJCWSA-N 2 1 520.747 3.030 40 0 biogenic,in-vitro KGABMP CC(C)[N@@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1 ZINC000100284000 554277219 /nfs/dbraw/zinc/27/72/19/554277219.db2.gz LXFOLMYKSYSZQS-ZUDHOWKCSA-N 2 1 562.719 3.323 40 0 KGABMP CC(C)[N@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1 ZINC000100284000 554277215 /nfs/dbraw/zinc/27/72/15/554277215.db2.gz LXFOLMYKSYSZQS-ZUDHOWKCSA-N 2 1 562.719 3.323 40 0 KGABMP CC(C)[N@H+](C[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1 ZINC000231363427 572186900 /nfs/dbraw/zinc/18/69/00/572186900.db2.gz LXFOLMYKSYSZQS-JMYAXFFQSA-N 2 1 562.719 3.323 40 0 in-vitro KGABMP CC(C)[N@@H+](C[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O)C1CC(CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1 ZINC000231363427 572186896 /nfs/dbraw/zinc/18/68/96/572186896.db2.gz LXFOLMYKSYSZQS-JMYAXFFQSA-N 2 1 562.719 3.323 40 0 in-vitro KGABMP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](C1CCCC1)CC2=O)NCC[NH+]1CCCC1 ZINC000253395848 572283859 /nfs/dbraw/zinc/28/38/59/572283859.db2.gz CPQBKVSNOGRMEJ-DBFYEMIUSA-N 2 1 508.707 3.447 40 0 KGABMP CC(C)[NH+]1CCC(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257214700 572307601 /nfs/dbraw/zinc/30/76/01/572307601.db2.gz CNCQIPWSMVFBPV-DHLKQENFSA-N 2 1 505.103 3.220 40 0 KGABMP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3cccc(OCC[NH+]4CCCC4)c3)CCO2)CC1 ZINC000257231032 572309370 /nfs/dbraw/zinc/30/93/70/572309370.db2.gz GEYAKMOCTONRSP-HKBQPEDESA-N 2 1 554.707 3.114 40 0 KGABMP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3cccc(OCC[NH+]4CCCC4)c3)CCO2)CC1 ZINC000257231033 572309351 /nfs/dbraw/zinc/30/93/51/572309351.db2.gz GEYAKMOCTONRSP-WJOKGBTCSA-N 2 1 554.707 3.114 40 0 KGABMP C[N@@H+](CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257233158 572309503 /nfs/dbraw/zinc/30/95/03/572309503.db2.gz GOBLICSXYRQKJY-HHHXNRCGSA-N 2 1 505.103 3.366 40 0 KGABMP C[N@H+](CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257233158 572309502 /nfs/dbraw/zinc/30/95/02/572309502.db2.gz GOBLICSXYRQKJY-HHHXNRCGSA-N 2 1 505.103 3.366 40 0 KGABMP C[N@@H+](CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257233159 572309459 /nfs/dbraw/zinc/30/94/59/572309459.db2.gz GOBLICSXYRQKJY-MHZLTWQESA-N 2 1 505.103 3.366 40 0 KGABMP C[N@H+](CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257233159 572309458 /nfs/dbraw/zinc/30/94/58/572309458.db2.gz GOBLICSXYRQKJY-MHZLTWQESA-N 2 1 505.103 3.366 40 0 KGABMP C[NH+](C)CCOc1cccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257239738 572310096 /nfs/dbraw/zinc/31/00/96/572310096.db2.gz HQPKTGBBCOWCCV-GDLZYMKVSA-N 2 1 545.124 3.095 40 0 KGABMP C[NH+](C)CCOc1cccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257239739 572310122 /nfs/dbraw/zinc/31/01/22/572310122.db2.gz HQPKTGBBCOWCCV-LJAQVGFWSA-N 2 1 545.124 3.095 40 0 KGABMP C[N@@H+](CC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257289428 572314748 /nfs/dbraw/zinc/31/47/48/572314748.db2.gz PYNWKUSHEJTGFI-RDPSFJRHSA-N 2 1 535.527 3.084 40 0 KGABMP C[N@H+](CC(=O)N1CC[C@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CC[NH+](C)CC2)C1)C1CCCC1 ZINC000257289428 572314747 /nfs/dbraw/zinc/31/47/47/572314747.db2.gz PYNWKUSHEJTGFI-RDPSFJRHSA-N 2 1 535.527 3.084 40 0 KGABMP CC(C)[NH+]1CCC(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257294805 572315417 /nfs/dbraw/zinc/31/54/17/572315417.db2.gz QVUWQPYDXGPBGB-DHLKQENFSA-N 2 1 505.103 3.220 40 0 KGABMP CC1CC[NH+](CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257315473 572317263 /nfs/dbraw/zinc/31/72/63/572317263.db2.gz VBNOFVSUQYOZIV-HHHXNRCGSA-N 2 1 505.103 3.224 40 0 KGABMP CC1CC[NH+](CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257315474 572317235 /nfs/dbraw/zinc/31/72/35/572317235.db2.gz VBNOFVSUQYOZIV-MHZLTWQESA-N 2 1 505.103 3.224 40 0 KGABMP CC(C)[NH+]1CCC(C(=O)N2CC[C@H](Oc3cccc(Br)c3)[C@@H](CC(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000257340058 572319800 /nfs/dbraw/zinc/31/98/00/572319800.db2.gz ZEHCUWONOFISAV-DHLKQENFSA-N 2 1 549.554 3.330 40 0 KGABMP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@H+]2[C@H]3[C@@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CC[NH+]5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1 ZINC000257439709 572322471 /nfs/dbraw/zinc/32/24/71/572322471.db2.gz HUWNUSVUJDHPHX-KGGSUNSYSA-N 2 1 734.894 3.481 40 0 KGABMP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@H+]2[C@@H]3[C@@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CC[NH+]5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1 ZINC000257439710 572322441 /nfs/dbraw/zinc/32/24/41/572322441.db2.gz HUWNUSVUJDHPHX-MEEXXBSSSA-N 2 1 734.894 3.481 40 0 KGABMP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@H+]2[C@H]3[C@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CC[NH+]5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1 ZINC000257439711 572322452 /nfs/dbraw/zinc/32/24/52/572322452.db2.gz HUWNUSVUJDHPHX-OIXOIYOKSA-N 2 1 734.894 3.481 40 0 KGABMP COC(=O)C1=C2Nc3ccccc3[C@]23CC[N@H+]2[C@@H]3[C@]3(CCO[C@H]3[C@@]3(C[C@@H]4C[C@]56CCO[C@@H]5CC[NH+]5CC[C@]7(c8cccc(OC)c8N(C3)[C@]47O)[C@H]56)[C@H]2O)C1 ZINC000257439712 572322465 /nfs/dbraw/zinc/32/24/65/572322465.db2.gz HUWNUSVUJDHPHX-XCRNXLACSA-N 2 1 734.894 3.481 40 0 KGABMP C[N@H+]1[C@@H](c2ccccc2)C[C@]2(C)[C@H]1CCC[C@@H]([NH2+]Cc1ccc(OCC(=O)N3CCOCC3)cc1)[C@@H]2O ZINC000585270134 1059088927 /nfs/dbraw/zinc/08/89/27/1059088927.db2.gz GNWXBVGNGKPBEI-SAVSGNLNSA-N 2 1 507.675 3.379 40 0 KGABMP CCc1[nH+]ccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OC ZINC000585270318 1059087586 /nfs/dbraw/zinc/08/75/86/1059087586.db2.gz BLZAUZFWLIOMBG-JGCGQSQUSA-N 2 1 580.726 3.332 40 0 KGABMP CCc1[nH+]ccn1CCCOc1ccc(CN2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)cc1OC ZINC000585270324 1059088054 /nfs/dbraw/zinc/08/80/54/1059088054.db2.gz BLZAUZFWLIOMBG-YTTGMZPUSA-N 2 1 580.726 3.332 40 0 KGABMP COc1cc(CN2C[C@H](O)[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585273035 1059090254 /nfs/dbraw/zinc/09/02/54/1059090254.db2.gz OUILVJFELVXGHD-NSOVKSMOSA-N 2 1 508.707 3.173 40 0 KGABMP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccc4)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585273035 1059090235 /nfs/dbraw/zinc/09/02/35/1059090235.db2.gz OUILVJFELVXGHD-NSOVKSMOSA-N 2 1 508.707 3.173 40 0 KGABMP O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@H+](C1CCCC1)CC2=O)NCC[NH+]1CCCC1 ZINC000958317679 1060003679 /nfs/dbraw/zinc/00/36/79/1060003679.db2.gz CPQBKVSNOGRMEJ-DQEYMECFSA-N 2 1 508.707 3.447 40 0 KGABMP