smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000150452615 571503232 /nfs/dbraw/zinc/50/32/32/571503232.db2.gz YHEDRKRCQGPGTN-UHFFFAOYSA-N -2 2 691.434 6.680 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(Cl)c3)c2O)c2c([O-])[nH]c(=S)n(-c3cccc(Cl)c3)c2=O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150454447 571503972 /nfs/dbraw/zinc/50/39/72/571503972.db2.gz LPHPRRNSVNRWIA-GDLZYMKVSA-N -4 2 801.778 8.133 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)cc1CN1CCOCC1 ZINC000150643750 571524879 /nfs/dbraw/zinc/52/48/79/571524879.db2.gz HFSPIPSIYLQOJT-UHFFFAOYSA-N -4 2 726.664 5.843 50 0 KKAALL COc1ccc(-c2[n-]n(-c3ccccc3)c(=O)c2C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccc(OC)cc2)c2ccc(C(=O)[O-])cc2)cc1 ZINC000150411294 571483564 /nfs/dbraw/zinc/48/35/64/571483564.db2.gz JOLVYVLJZYBZKC-UHFFFAOYSA-N -2 2 664.718 7.699 50 0 KKAALL COc1ccc(C(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643728 571524763 /nfs/dbraw/zinc/52/47/63/571524763.db2.gz VSLQACDPAYSJRI-HHHXNRCGSA-N -4 2 801.778 8.133 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643636 571524796 /nfs/dbraw/zinc/52/47/96/571524796.db2.gz GXYVTBBTLKNGRI-WJOKGBTCSA-N -4 2 760.942 7.443 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643700 571524809 /nfs/dbraw/zinc/52/48/09/571524809.db2.gz QICNFEVOARXOEN-LJAQVGFWSA-N -4 2 732.888 6.826 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643756 571524837 /nfs/dbraw/zinc/52/48/37/571524837.db2.gz YKWBGDBFNIMAKG-HHHXNRCGSA-N -4 2 792.940 6.843 50 0 KKAALL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000230087509 572183351 /nfs/dbraw/zinc/18/33/51/572183351.db2.gz WLEBREWOBQQEJZ-CQTOTRCISA-N -3 2 760.942 7.481 50 0 KKAALL O=C([O-])c1ccc2c(c1)C1(OC2=O)c2cc(Br)c([O-])c(Br)c2Oc2c(Br)c(O)c(Br)cc21 ZINC000150339869 571457598 /nfs/dbraw/zinc/45/75/98/571457598.db2.gz FPDSBVLLOWTCAO-UHFFFAOYSA-N -2 2 691.904 6.414 50 0 KKAALL O=P([O-])(O)COc1ccccc1OCCOc1cccc(OCCOc2cccc(OCCOc3ccccc3OC[P@](=O)([O-])O)c2)c1 ZINC000150499948 1072905935 /nfs/dbraw/zinc/90/59/35/1072905935.db2.gz HSTRQAXALPAVDV-UHFFFAOYSA-N -2 2 706.574 5.088 50 0 KKAALL O=P([O-])(O)COc1ccccc1OCCOc1cccc(OCCOc2cccc(OCCOc3ccccc3OC[P@@](=O)([O-])O)c2)c1 ZINC000150499948 1072905940 /nfs/dbraw/zinc/90/59/40/1072905940.db2.gz HSTRQAXALPAVDV-UHFFFAOYSA-N -2 2 706.574 5.088 50 0 KKAALL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150447467 571501307 /nfs/dbraw/zinc/50/13/07/571501307.db2.gz WLEBREWOBQQEJZ-ZQWAWDFXSA-N -3 2 760.942 7.481 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643672 571524732 /nfs/dbraw/zinc/52/47/32/571524732.db2.gz ZHAWEJBALTYKCR-HKBQPEDESA-N -4 2 760.942 7.443 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643668 571524755 /nfs/dbraw/zinc/52/47/55/571524755.db2.gz ZHAWEJBALTYKCR-WJOKGBTCSA-N -4 2 760.942 7.443 50 0 KKAALL COc1ccc(C(c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643569 571524875 /nfs/dbraw/zinc/52/48/75/571524875.db2.gz XWMMRONEYLUJHW-GDLZYMKVSA-N -4 2 768.868 7.104 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643698 571524785 /nfs/dbraw/zinc/52/47/85/571524785.db2.gz QICNFEVOARXOEN-GDLZYMKVSA-N -4 2 732.888 6.826 50 0 KKAALL COc1ccc(C(c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(F)cc3)c(=S)[nH]c2=O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643571 571524845 /nfs/dbraw/zinc/52/48/45/571524845.db2.gz XWMMRONEYLUJHW-LJAQVGFWSA-N -4 2 768.868 7.104 50 0 KKAALL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150449368 571501981 /nfs/dbraw/zinc/50/19/81/571501981.db2.gz KRFQUBAXBXCNAE-VTIYRKAUSA-N -3 2 760.942 7.481 50 0 KKAALL CC(CCC(=O)[O-])(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000003953896 552423567 /nfs/dbraw/zinc/42/35/67/552423567.db2.gz OFLOJYUEVWVCRY-UHFFFAOYSA-N -2 2 601.911 6.319 50 0 in-vitro KKAALL O=S(=O)([O-])c1ccccc1C(c1cc(Br)c([O-])c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000085629148 553685437 /nfs/dbraw/zinc/68/54/37/553685437.db2.gz ZPGZGFNEACGMBQ-UHFFFAOYSA-N -2 2 671.983 6.575 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(Cl)c3)c2O)c2c([O-])[nH]c(=S)n(-c3cccc(Cl)c3)c2=O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150454453 571504000 /nfs/dbraw/zinc/50/40/00/571504000.db2.gz LPHPRRNSVNRWIA-LJAQVGFWSA-N -4 2 801.778 8.133 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643685 571524822 /nfs/dbraw/zinc/52/48/22/571524822.db2.gz XLXDYYVYXBCALJ-HKBQPEDESA-N -4 2 760.942 7.443 50 0 KKAALL CC(C)(C)c1cc(-c2csc(=Nc3ccccc3)n2CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)cc(C(C)(C)C)c1O ZINC000252666643 572273322 /nfs/dbraw/zinc/27/33/22/572273322.db2.gz CCJPRRAIABYVLV-UHFFFAOYSA-N -2 2 598.595 5.141 50 0 KKAALL CC(C)(C)c1cc(-c2csc(=Nc3ccccc3)n2CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O)cc(C(C)(C)C)c1O ZINC000252666643 572273324 /nfs/dbraw/zinc/27/33/24/572273324.db2.gz CCJPRRAIABYVLV-UHFFFAOYSA-N -2 2 598.595 5.141 50 0 KKAALL COc1ccc(C(c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643712 571524800 /nfs/dbraw/zinc/52/48/00/571524800.db2.gz OANIXXJWOQBDGZ-LJAQVGFWSA-N -4 2 801.778 8.133 50 0 KKAALL COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000245245709 572217723 /nfs/dbraw/zinc/21/77/23/572217723.db2.gz GGPFCCSWAQSKDR-SMCANUKXSA-N -3 2 768.868 7.142 50 0 KKAALL COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150447462 571501326 /nfs/dbraw/zinc/50/13/26/571501326.db2.gz WLEBREWOBQQEJZ-VTIYRKAUSA-N -3 2 760.942 7.481 50 0 KKAALL COc1ccc(C(c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)c2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643707 571524739 /nfs/dbraw/zinc/52/47/39/571524739.db2.gz OANIXXJWOQBDGZ-GDLZYMKVSA-N -4 2 801.778 8.133 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150643679 571524748 /nfs/dbraw/zinc/52/47/48/571524748.db2.gz XLXDYYVYXBCALJ-WJOKGBTCSA-N -4 2 760.942 7.443 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643757 571524833 /nfs/dbraw/zinc/52/48/33/571524833.db2.gz YKWBGDBFNIMAKG-MHZLTWQESA-N -4 2 792.940 6.843 50 0 KKAALL COc1ccc(C(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643733 571524865 /nfs/dbraw/zinc/52/48/65/571524865.db2.gz VSLQACDPAYSJRI-MHZLTWQESA-N -4 2 801.778 8.133 50 0 KKAALL COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150449371 571501944 /nfs/dbraw/zinc/50/19/44/571501944.db2.gz KRFQUBAXBXCNAE-ZQWAWDFXSA-N -3 2 760.942 7.481 50 0 KKAALL COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000150452396 571503193 /nfs/dbraw/zinc/50/31/93/571503193.db2.gz CZXFYQKXCVLBHQ-UHFFFAOYSA-N -2 2 688.583 7.171 50 0 KKAALL COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150643639 571524884 /nfs/dbraw/zinc/52/48/84/571524884.db2.gz GXYVTBBTLKNGRI-HKBQPEDESA-N -4 2 760.942 7.443 50 0 KKAALL