smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[N@H+]2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@@H]3CCC[NH+](C)C3)C2)c(O)c1 ZINC000067714334 1072900516 /nfs/dbraw/zinc/90/05/16/1072900516.db2.gz LRFRGSMUTDNFCN-OAQYLSRUSA-N 2 1 523.073 5.836 50 10 KKCAMP COc1ccc(C[NH+]2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@@H]3CCC[N@H+](C)C3)C2)c(O)c1 ZINC000067714334 1072900538 /nfs/dbraw/zinc/90/05/38/1072900538.db2.gz LRFRGSMUTDNFCN-OAQYLSRUSA-N 2 1 523.073 5.836 50 10 KKCAMP COc1ccc(C[NH+]2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@@H]3CCC[N@@H+](C)C3)C2)c(O)c1 ZINC000067714334 1072900544 /nfs/dbraw/zinc/90/05/44/1072900544.db2.gz LRFRGSMUTDNFCN-OAQYLSRUSA-N 2 1 523.073 5.836 50 10 KKCAMP CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23 ZINC000257179908 1070974594 /nfs/dbraw/zinc/97/45/94/1070974594.db2.gz DAWKSTMAXJPOMN-OTLKBGDTSA-N 2 1 544.784 5.027 50 10 KKCAMP CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@@H+]1Cc1ccccc1)[C@@H]23 ZINC000257179908 1070974601 /nfs/dbraw/zinc/97/46/01/1070974601.db2.gz DAWKSTMAXJPOMN-OTLKBGDTSA-N 2 1 544.784 5.027 50 10 KKCAMP CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](C[N@H+]1Cc1ccccc1)[C@@H]23 ZINC000257179908 1070974609 /nfs/dbraw/zinc/97/46/09/1070974609.db2.gz DAWKSTMAXJPOMN-OTLKBGDTSA-N 2 1 544.784 5.027 50 10 KKCAMP COc1ccc(O)c(C[N@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[NH+](C)C3)C2)c1 ZINC000055154832 1072900025 /nfs/dbraw/zinc/90/00/25/1072900025.db2.gz PLZOHLFAFHBORW-OAQYLSRUSA-N 2 1 508.684 5.553 50 10 KKCAMP COc1ccc(O)c(C[NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[N@H+](C)C3)C2)c1 ZINC000055154832 1072900034 /nfs/dbraw/zinc/90/00/34/1072900034.db2.gz PLZOHLFAFHBORW-OAQYLSRUSA-N 2 1 508.684 5.553 50 10 KKCAMP COc1ccc(O)c(C[NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[N@@H+](C)C3)C2)c1 ZINC000055154832 1072900045 /nfs/dbraw/zinc/90/00/45/1072900045.db2.gz PLZOHLFAFHBORW-OAQYLSRUSA-N 2 1 508.684 5.553 50 10 KKCAMP Cc1cc(C[NH+]2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[N@H+]2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1 ZINC000101149578 554657044 /nfs/dbraw/zinc/65/70/44/554657044.db2.gz NEOVWBNAXIBNRT-ZAQUEYBZSA-N 2 1 638.852 7.502 50 10 KKCAMP CC(C)(C)CC(C)(C)c1cc(C[NH+]2CCN(c3ccccc3)CC2)c(O)c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000106970619 571418795 /nfs/dbraw/zinc/41/87/95/571418795.db2.gz YZZODXBOABVLTI-UHFFFAOYSA-N 2 1 554.823 6.750 50 10 KKCAMP COc1ccc(O)c(C[N@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCC[NH+](C)C3)C2)c1 ZINC000055154834 1072899806 /nfs/dbraw/zinc/89/98/06/1072899806.db2.gz PLZOHLFAFHBORW-NRFANRHFSA-N 2 1 508.684 5.553 50 10 KKCAMP COc1ccc(O)c(C[NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCC[N@H+](C)C3)C2)c1 ZINC000055154834 1072899814 /nfs/dbraw/zinc/89/98/14/1072899814.db2.gz PLZOHLFAFHBORW-NRFANRHFSA-N 2 1 508.684 5.553 50 10 KKCAMP COc1ccc(O)c(C[NH+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCC[N@@H+](C)C3)C2)c1 ZINC000055154834 1072899826 /nfs/dbraw/zinc/89/98/26/1072899826.db2.gz PLZOHLFAFHBORW-NRFANRHFSA-N 2 1 508.684 5.553 50 10 KKCAMP C[NH+](C)CCCNc1cc(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000101432895 554771474 /nfs/dbraw/zinc/77/14/74/554771474.db2.gz XZOSOHOTCTWDRE-UHFFFAOYSA-N 2 1 560.098 5.257 50 10 KKCAMP CC(C)(c1ccccc1)c1cc(C[NH+]2CCN(c3ccccc3)CC2)c(O)c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000006076882 552527682 /nfs/dbraw/zinc/52/76/82/552527682.db2.gz UTJMXZFNNMBXAV-UHFFFAOYSA-N 2 1 560.786 6.363 50 10 KKCAMP [NH3+]CCCNc1ccc2c3c(nn2CC[N@@H+](CCO)Cc2ccccc2)-c2c(OCc4ccccc4)ccc(OCc4ccccc4)c2C(=O)c31 ZINC000150664258 571528617 /nfs/dbraw/zinc/52/86/17/571528617.db2.gz RRBNQSVDKBWIHM-UHFFFAOYSA-N 2 1 681.837 6.661 50 10 KKCAMP CN(C)c1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000027519870 553826665 /nfs/dbraw/zinc/82/66/65/553826665.db2.gz RKPYSYRMIXRZJT-UHFFFAOYSA-N 2 1 593.776 6.046 50 10 in-vitro KKCAMP COc1ccc(N2CCN(C(=O)CC[C@H]3C[N@@H+](CC(c4ccccc4)c4ccccc4)CC[C@H]3[NH+](C)C)CC2)cc1 ZINC000101920079 554851322 /nfs/dbraw/zinc/85/13/22/554851322.db2.gz PBHAHZHTUYLAJK-BFGHFXMOSA-N 2 1 554.779 5.208 50 10 KKCAMP COCC[NH+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1[O-])C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000524729818 1069829563 /nfs/dbraw/zinc/82/95/63/1069829563.db2.gz KJMLANPYRLEICF-ABYGYWHVSA-N 2 1 518.698 5.419 50 10 KKCAMP Cc1cc(C[NH+]2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[N@H+]2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1 ZINC000101149254 554657094 /nfs/dbraw/zinc/65/70/94/554657094.db2.gz NEOVWBNAXIBNRT-XRSDMRJBSA-N 2 1 638.852 7.502 50 10 KKCAMP COc1ccc(C[N@H+]2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@H]3CCC[NH+](C)C3)C2)c(O)c1 ZINC000067714333 1072900434 /nfs/dbraw/zinc/90/04/34/1072900434.db2.gz LRFRGSMUTDNFCN-NRFANRHFSA-N 2 1 523.073 5.836 50 10 KKCAMP COc1ccc(C[NH+]2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@H]3CCC[N@H+](C)C3)C2)c(O)c1 ZINC000067714333 1072900439 /nfs/dbraw/zinc/90/04/39/1072900439.db2.gz LRFRGSMUTDNFCN-NRFANRHFSA-N 2 1 523.073 5.836 50 10 KKCAMP COc1ccc(C[NH+]2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@H]3CCC[N@@H+](C)C3)C2)c(O)c1 ZINC000067714333 1072900448 /nfs/dbraw/zinc/90/04/48/1072900448.db2.gz LRFRGSMUTDNFCN-NRFANRHFSA-N 2 1 523.073 5.836 50 10 KKCAMP