smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H](CC1CC1)[NH2+]Cc1ccccc1O ZINC000840957719 587931882 /nfs/dbraw/zinc/93/18/82/587931882.db2.gz MPGJWBDCEAHKKJ-LBPRGKRZSA-N -1 2 249.310 1.824 20 10 BDCDLM CCOC(=O)C[N@@H+](C)Cc1ccc(C)cc1O ZINC000876565449 590216776 /nfs/dbraw/zinc/21/67/76/590216776.db2.gz JHDPZVQTDSWADQ-UHFFFAOYSA-N -1 2 237.299 1.696 20 10 BDCDLM Cn1ccc(C[N@H+](C)Cc2cc(F)ccc2O)n1 ZINC001561045410 991702211 /nfs/dbraw/zinc/70/22/11/991702211.db2.gz YQZKYWIAOCKZSS-UHFFFAOYSA-N -1 2 249.289 1.897 20 10 BDCDLM Cc1ccc(C[N@H+]2CCn3cncc3C2)c(O)c1 ZINC000877540032 590351042 /nfs/dbraw/zinc/35/10/42/590351042.db2.gz XOTCSTJQYIRITA-UHFFFAOYSA-N -1 2 243.310 1.913 20 10 BDCDLM COC(=O)[C@@H](CC1CC1)[NH2+]Cc1ccccc1O ZINC000840957717 587931540 /nfs/dbraw/zinc/93/15/40/587931540.db2.gz MPGJWBDCEAHKKJ-GFCCVEGCSA-N -1 2 249.310 1.824 20 10 BDCDLM CCn1ncc(C[N@H+](C)Cc2ccccc2O)n1 ZINC000838800149 585069181 /nfs/dbraw/zinc/06/91/81/585069181.db2.gz QSZWMPYBYBKOHA-UHFFFAOYSA-N -1 2 246.314 1.636 20 10 BDCDLM Oc1ccc(F)cc1C[N@@H+]1CCc2nn[nH]c2C1 ZINC000827884625 587407755 /nfs/dbraw/zinc/40/77/55/587407755.db2.gz DWFSZKZYNDCEHX-UHFFFAOYSA-N -1 2 248.261 1.208 20 10 BDCDLM Cc1c[nH]c(C[NH2+]Cc2c(O)cccc2F)n1 ZINC000896637604 583819698 /nfs/dbraw/zinc/81/96/98/583819698.db2.gz KSKFZVWNKCUMPA-UHFFFAOYSA-N -1 2 235.262 1.853 20 10 BDCDLM Oc1ccc(F)cc1C[N@H+]1CCO[C@H](CF)C1 ZINC000840955750 587931964 /nfs/dbraw/zinc/93/19/64/587931964.db2.gz YOVQOIQLSBYYLX-LLVKDONJSA-N -1 2 243.253 1.702 20 10 BDCDLM Oc1c(Cl)cc(F)cc1C[N@@H+]1CC[C@@H](O)C1 ZINC001237809074 980061058 /nfs/dbraw/zinc/06/10/58/980061058.db2.gz ZACOTSBGMRNIIK-SECBINFHSA-N -1 2 245.681 1.751 20 10 BDCDLM C[C@H]1[C@@H](O)CC[N@@H+]1Cc1ccc(F)c(F)c1O ZINC001181796029 979310613 /nfs/dbraw/zinc/31/06/13/979310613.db2.gz GVEKZHUNZSNSAJ-XVKPBYJWSA-N -1 2 243.253 1.626 20 10 BDCDLM COc1cccc(O)c1C[N@H+](C)Cc1cc[nH]n1 ZINC000769384041 585554920 /nfs/dbraw/zinc/55/49/20/585554920.db2.gz KJGIEFKVMYNZPC-UHFFFAOYSA-N -1 2 247.298 1.756 20 10 BDCDLM CC(=O)C[N@@H+](C)Cc1cccc(F)c1O ZINC001138124081 990886407 /nfs/dbraw/zinc/88/64/07/990886407.db2.gz YQOQOBYOEKUOEN-UHFFFAOYSA-N -1 2 211.236 1.552 20 10 BDCDLM COC(=O)[C@@H](C)[NH2+]Cc1ccccc1O ZINC000042303999 344450099 /nfs/dbraw/zinc/45/00/99/344450099.db2.gz GFYYFTHUQFUFNK-MRVPVSSYSA-N -1 2 209.245 1.043 20 10 BDCDLM Cc1ccc(C[N@@H+](C)Cc2cn(C)nn2)c(O)c1 ZINC000877630657 590377547 /nfs/dbraw/zinc/37/75/47/590377547.db2.gz IGVMTGVPSSZOCB-UHFFFAOYSA-N -1 2 246.314 1.461 20 10 BDCDLM CCc1noc(C[N@H+](C)Cc2ccccc2O)n1 ZINC000109769631 588592439 /nfs/dbraw/zinc/59/24/39/588592439.db2.gz BZUFTTDMSFORIV-UHFFFAOYSA-N -1 2 247.298 1.970 20 10 BDCDLM Oc1ccc(F)cc1C[N@H+]1CCO[C@@H](CF)C1 ZINC000840955752 587931912 /nfs/dbraw/zinc/93/19/12/587931912.db2.gz YOVQOIQLSBYYLX-NSHDSACASA-N -1 2 243.253 1.702 20 10 BDCDLM Cc1ccc(C(=O)NCc2c[nH]c[nH+]2)c(O)c1O ZINC000780947529 585786983 /nfs/dbraw/zinc/78/69/83/585786983.db2.gz MGZVKGKOGIYSJW-UHFFFAOYSA-N -1 2 247.254 1.059 20 10 BDCDLM OCCC1C[NH+](Cc2cccc(Cl)c2O)C1 ZINC000839141327 585094597 /nfs/dbraw/zinc/09/45/97/585094597.db2.gz VXKOYHUEDXLXFB-UHFFFAOYSA-N -1 2 241.718 1.860 20 10 BDCDLM [NH3+][C@H]1CN(Cc2c(O)cc(F)cc2F)C[C@H]1F ZINC001204824871 967186234 /nfs/dbraw/zinc/18/62/34/967186234.db2.gz WOCGRLUKIIOYIU-ZJUUUORDSA-N -1 2 246.232 1.151 20 10 BDCDLM CCOC(=O)C[N@@H+](C)Cc1c(C)cccc1O ZINC000876566035 590216986 /nfs/dbraw/zinc/21/69/86/590216986.db2.gz WCAJOCWXFYTWPL-UHFFFAOYSA-N -1 2 237.299 1.696 20 10 BDCDLM C[C@@H](c1nncn1C)[N@H+](C)Cc1ccccc1O ZINC000287761029 176039352 /nfs/dbraw/zinc/03/93/52/176039352.db2.gz MGVBECVMTKBQBX-JTQLQIEISA-N -1 2 246.314 1.714 20 10 BDCDLM Cc1cn[nH]c1C[N@@H+]1Cc2cccc(O)c2C1 ZINC000877702743 583343627 /nfs/dbraw/zinc/34/36/27/583343627.db2.gz FVISJHIUNNZUPD-UHFFFAOYSA-N -1 2 229.283 1.940 20 10 BDCDLM Oc1ccc(F)cc1C[NH+]1CC2(C1)CCCO2 ZINC000862484138 589217123 /nfs/dbraw/zinc/21/71/23/589217123.db2.gz DGTUCYHPZLAEEU-UHFFFAOYSA-N -1 2 237.274 1.896 20 10 BDCDLM OCC[N@@H+](Cc1ccc(F)c(F)c1O)C1CC1 ZINC000876579306 590217065 /nfs/dbraw/zinc/21/70/65/590217065.db2.gz DKXYPYOGXQTNKP-UHFFFAOYSA-N -1 2 243.253 1.627 20 10 BDCDLM CC[N@@H+](CC(N)=O)Cc1c(O)cccc1Cl ZINC000231829989 385823371 /nfs/dbraw/zinc/82/33/71/385823371.db2.gz RTKPNHUYGOJZAH-UHFFFAOYSA-N -1 2 242.706 1.353 20 10 BDCDLM Cc1[nH+]c[nH]c1CNC(=O)C1=CC(=O)CS1 ZINC000748405857 585192322 /nfs/dbraw/zinc/19/23/22/585192322.db2.gz NKZNTKNNDQSCTO-UHFFFAOYSA-N -1 2 237.284 1.415 20 10 BDCDLM Oc1ccc(F)cc1C[N@@H+]1CCc2cn[nH]c2C1 ZINC000779021461 585744255 /nfs/dbraw/zinc/74/42/55/585744255.db2.gz YXTSMBCBHSESMT-UHFFFAOYSA-N -1 2 247.273 1.813 20 10 BDCDLM