Mrv0541 05041407522D          

 10  9  0  0  1  0            999 V2000
    0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  6  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  6  0  0  0
  5 10  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01881

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(O)C[C@](C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3/c1-5(8)3-6(2,9)4-7/h5,7-9H,3-4H2,1-2H3/t5-,6-/m0/s1

> <INCHI_KEY>
OMXLSJPESIOAGG-WDSKDSINSA-N

> <FORMULA>
C6H14O3

> <MOLECULAR_WEIGHT>
134.1736

> <EXACT_MASS>
134.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1198971031649568e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
14.431898392766861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-methylpentane-1,2,4-triol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.0819025906666666

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.23854915960494

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.977442069873941

> <JCHEM_PKA_STRONGEST_BASIC>
-2.550668703616865

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
34.4385

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01881

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methylpentane-1,2,4-Triol

$$$$