Mrv0541 02231219142D 8 7 0 0 0 0 999 V2000 17.8875 -4.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3163 -4.1622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6020 -2.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1730 -3.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4585 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8875 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7441 -3.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6020 -3.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > <DATABASE_ID> YMDB01559 > <DATABASE_NAME> YMDB > <SMILES> CCCC(O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) > <INCHI_KEY> JRHWHSJDIILJAT-UHFFFAOYSA-N > <FORMULA> C5H10O3 > <MOLECULAR_WEIGHT> 118.1311 > <EXACT_MASS> 118.062994186 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 11.834773660076316 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-hydroxypentanoic acid > <ALOGPS_LOGP> 0.26 > <JCHEM_LOGP> 0.49526154199999994 > <ALOGPS_LOGS> 0.24 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.284641269964371 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.1421099451224626 > <JCHEM_PKA_STRONGEST_BASIC> -3.7973131043245454 > <JCHEM_POLAR_SURFACE_AREA> 57.53 > <JCHEM_REFRACTIVITY> 27.9648 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.04e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> pentanoic acid, 2-hydroxy- > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01559 > <GENERIC_NAME> 2-Hydroxyvalerate > <SYNONYMS> (+-)-2-Hydroxypentanoate; (+-)-2-Hydroxypentanoic acid; (S)-2-Hydroxyvaleric acid; 2-Hydroxy-pentanoate; 2-Hydroxy-pentanoic acid; 2-Hydroxypentanoate; 2-Hydroxypentanoic acid; 2-Hydroxyvalerate; 2-Hydroxyvaleric acid; a-Hydroxy-N-valerate; a-Hydroxy-N-valeric acid; a-Hydroxyvalerate; a-Hydroxyvaleric acid; alpha-Hydroxy-N-valerate; alpha-Hydroxy-N-valeric acid; alpha-Hydroxyvalerate; alpha-Hydroxyvaleric acid; DL-2-Hydroxy valerate; α-hydroxy-N-valerate; α-hydroxy-N-valeric acid; α-hydroxyvalerate; α-hydroxyvaleric acid $$$$