Mrv1909 02232023222D          

 12 12  0  0  0  0            999 V2000
   -1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  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  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  6  0  0  0
  8 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>
YLAMTMNJXPWCQN-CXNFULCWSA-N

> <FORMULA>
C7H14O5

> <MOLECULAR_WEIGHT>
178.1831

> <EXACT_MASS>
178.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.826481231803151e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.34243703032858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.836801300230196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331138579425708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612384333073441

> <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-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04515

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02263

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-O-methyl-alpha-L-fucopyranose

> <SYNONYMS>
6-deoxy-2-O-methyl-alpha-L-galactopyranose; 6-deoxy-2-O-methyl-α-L-galactopyranose

$$$$