Mrv0541 02231216062D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02296

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.02846453898036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
88.088815006

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H12O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutan-1-ol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0923410423333335

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MASS>
88.1482

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.166789338364286

> <JCHEM_PKA_STRONGEST_BASIC>
-1.851046343399461

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.6835

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-methylbutane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Hydroxy-3-Methylbutane

$$$$