Mrv0541 02241222532D 9 8 0 0 1 0 999 V2000 0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 M CHG 1 8 -1 M END > <DATABASE_ID> YMDB01070 > <DATABASE_NAME> YMDB > <SMILES> CC(C)(O)[C@@H](O)C([O-])=O > <INCHI_IDENTIFIER> InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1 > <INCHI_KEY> JTEYKUFKXGDTEU-VKHMYHEASA-M > <FORMULA> C5H9O4 > <MOLECULAR_WEIGHT> 133.1226 > <EXACT_MASS> 133.050083776 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 12.058571165910568 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> -1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2,3-dihydroxy-3-methylbutanoate > <ALOGPS_LOGP> -0.72 > <JCHEM_LOGP> -0.8215877916666663 > <ALOGPS_LOGS> 0.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.137895474801091 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.7976532415810835 > <JCHEM_PKA_STRONGEST_BASIC> -3.2052703412545993 > <JCHEM_POLAR_SURFACE_AREA> 80.59 > <JCHEM_REFRACTIVITY> 40.2776 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.17e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> (R)-2,3-dihydroxy-isovalerate > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01070 > <GENERIC_NAME> (R)-2,3-Dihydroxy-3-methylbutanoate > <SYNONYMS> (2R)-2,3-Dihydroxy-3-methylbutanoate; (R)-2,3-Dihydroxy-isovaleric acid $$$$