Mrv0541 02231217442D 12 12 0 0 1 0 999 V2000 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 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 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 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 0.8250 0.0000 C 0 0 2 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 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 2.0625 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 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 1 0 0 0 M END > <DATABASE_ID> DB04515 > <DATABASE_NAME> drugbank > <SMILES> CO[C@H]1[C@@H](O)O[C@@H](C)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5+,6+,7-/m0/s1 > <INCHI_KEY> InChIKey=YLAMTMNJXPWCQN-TYDWOXHJSA-N > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 17.15905304889635 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_EXACT_MASS> 178.084123558 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_FORMULA> C7H14O5 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R,5R,6S)-3-methoxy-6-methyloxane-2,4,5-triol > <ALOGPS_LOGP> -1.65 > <JCHEM_LOGP> -1.2425027476666664 > <ALOGPS_LOGS> 0.61 > <JCHEM_MASS> 178.1831 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.836801300230196 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.33113857942571 > <JCHEM_PKA_STRONGEST_BASIC> -3.6123843330734404 > <JCHEM_POLAR_SURFACE_AREA> 79.15 > <JCHEM_REFRACTIVITY> 39.1309 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.23e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-O-methyl fucose > <JCHEM_VEBER_RULE> 0 > <DRUGBANK_ID> DB04515 > <DRUG_GROUPS> experimental > <GENERIC_NAME> 6-Deoxy-2-O-Methyl-Alpha-L-Galactopyranose $$$$