Mrv1652305271900262D 11 10 0 0 0 0 999 V2000 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END > <DATABASE_ID> LMDB00264 > <DATABASE_NAME> LMDB > <SMILES> OC(=O)CCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) > <INCHI_KEY> WLJVNTCWHIRURA-UHFFFAOYSA-N > <FORMULA> C7H12O4 > <MOLECULAR_WEIGHT> 160.1678 > <EXACT_MASS> 160.073558872 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 16.309765941205747 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> heptanedioic acid > <ALOGPS_LOGP> 0.51 > <JCHEM_LOGP> 0.9352230276666667 > <ALOGPS_LOGS> -1.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.8101291244285145 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.045044284282043 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 37.339999999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.33e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> pimelic acid > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00264 > <GENERIC_NAME> Pimelic acid $$$$