Mrv1652309032023522D 13 12 0 0 0 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 8 7 2 0 0 0 0 10 8 1 0 0 0 0 8 9 1 0 0 0 0 12 10 1 0 0 0 0 11 12 1 0 0 0 0 1 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > <DATABASE_ID> CDB006159 > <DATABASE_NAME> CDB > <SMILES> OC(=O)CC(O)(CC(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) > <INCHI_KEY> KRKNYBCHXYNGOX-UHFFFAOYSA-N > <FORMULA> C6H8O7 > <MOLECULAR_WEIGHT> 192.1235 > <EXACT_MASS> 192.02700261 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 15.53525731872116 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-hydroxypropane-1,2,3-tricarboxylic acid > <ALOGPS_LOGP> -1.33 > <JCHEM_LOGP> -1.3226874519999998 > <ALOGPS_LOGS> -0.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 4.674836176324 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.0479515131680732 > <JCHEM_PKA_STRONGEST_BASIC> -4.185693450231931 > <JCHEM_POLAR_SURFACE_AREA> 132.13 > <JCHEM_REFRACTIVITY> 35.6239 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.06e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> citric acid > <JCHEM_VEBER_RULE> 0 > <Cannabis Database ID> CDB006159 > <GENERIC_NAME> Citric acid $$$$