Mrv0541 02231215482D          

  9  8  0  0  1  0            999 V2000
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   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
    2.4750    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01881

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](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>
InChIKey=OMXLSJPESIOAGG-NTSWFWBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.40093097271388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
134.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H14O3

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-1.0819025906666666

> <ALOGPS_LOGS>
0.52

> <JCHEM_MASS>
134.1736

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.238549159604936

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01881

> <DRUG_GROUPS>
experimental

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

$$$$