31260
  -OEChem-09301815413D

 18 17  0     0  0  0  0  0  0999 V2000
   -2.6099    0.0328   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.0081    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    0.0457    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.2781   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5989    1.2211   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -0.0297   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.0071    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.9598    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.7807    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -1.3911   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -1.2808   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.1585    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    1.2312   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    1.2184   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    2.1523    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    0.7969   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1181   -0.9718   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448    0.8868    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PHTQWCKDNZKARW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)CCO

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

> <INCHI_KEY>
PHTQWCKDNZKARW-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.1482

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.028464538980348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutan-1-ol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0923410423333335

> <ALOGPS_LOGS>
-0.37

> <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>
isoamyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$