Mrv1652305261923542D 10 9 0 0 0 0 999 V2000 10.9938 -9.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2793 -8.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7068 -9.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -8.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5648 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8503 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5648 -10.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2793 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 M END > <DATABASE_ID> YMDB01573 > <DATABASE_NAME> YMDB > <SMILES> CC(CCC(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) > <INCHI_KEY> AQYCMVICBNBXNA-UHFFFAOYSA-N > <FORMULA> C6H10O4 > <MOLECULAR_WEIGHT> 146.1412 > <EXACT_MASS> 146.057908808 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 20 > <JCHEM_AVERAGE_POLARIZABILITY> 13.956525275740471 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-methylpentanedioic acid > <ALOGPS_LOGP> 0.33 > <JCHEM_LOGP> 0.5890719759999997 > <ALOGPS_LOGS> -0.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.676174036855366 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.8942615644961274 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 32.7125 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.06e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> α-methylglutaric acid > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01573 > <GENERIC_NAME> (2)-Methylglutaric acid > <SYNONYMS> (+-)-2-Methylglutaric acid; 2-Methylglutarate; 2-Methylglutaric acid; 2-Methylpentanedioate; 2-Methylpentanedioic acid; a-Methylglutarate; a-Methylglutaric acid; alpha-Methylglutarate; alpha-Methylglutaric acid $$$$