Mrv1652309182018142D 12 12 0 0 1 0 999 V2000 -2.1436 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4124 0.0000 C 0 0 1 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 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4290 -0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4124 0.0000 C 0 0 2 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 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 6 0 0 0 M END > <DATABASE_ID> LMDB00065 > <DATABASE_NAME> LMDB > <SMILES> OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 > <INCHI_KEY> PHOQVHQSTUBQQK-SQOUGZDYSA-N > <FORMULA> C6H10O6 > <MOLECULAR_WEIGHT> 178.14 > <EXACT_MASS> 178.047738052 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 22 > <JCHEM_AVERAGE_POLARIZABILITY> 15.534152193627445 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one > <ALOGPS_LOGP> -2.16 > <JCHEM_LOGP> -2.745273186 > <ALOGPS_LOGS> 0.52 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.052238160862654 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.618472493037629 > <JCHEM_PKA_STRONGEST_BASIC> -2.98908460439549 > <JCHEM_POLAR_SURFACE_AREA> 107.22000000000001 > <JCHEM_REFRACTIVITY> 34.7788 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.86e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> gluconolactone > <JCHEM_VEBER_RULE> 0 > <LMDB_ID> LMDB00065 > <GENERIC_NAME> Gluconolactone $$$$