94335
  -OEChem-06211812553D

 22 21  0     1  0  0  0  0  0999 V2000
    1.2109   -1.3725    0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290    0.0580   -0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.6132    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -0.1796   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -0.0764   -0.2688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6945    0.5197    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    0.7189    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -0.2813   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144    1.6173   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768    0.7315    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410   -0.2978   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -1.1857    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -0.2126   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    0.6596    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    1.5152   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    1.7317   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.7728    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -1.2707    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    0.2379    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.4151   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -1.7731    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.5866    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3

> <INCHI_KEY>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.176

> <EXACT_MASS>
118.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.019554070220238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,2-diol

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.619555669

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.798602562015496

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269176231202316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9356648133326635

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
32.6984

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-hexanediol

> <JCHEM_VEBER_RULE>
0

$$$$