14231
  -OEChem-08191817103D

 28 27  0     1  0  0  0  0  0999 V2000
   -2.3429    1.3679    0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.0095   -0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    0.2044   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.5347    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033   -0.6190    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    0.2546   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.0870   -0.2505 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0786   -0.4515    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.7031    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    0.4040   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    0.4085   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167    1.1723    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -1.4977   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -0.7598    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -0.7817    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -1.6029   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.4439   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    1.2345    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    0.2635   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.6730    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.4083   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608   -1.6965   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856   -0.8205    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.6222   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550    1.3538    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -0.1194    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784    1.7947    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.0961   -1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14589

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3

> <INCHI_KEY>
AEIJTFQOBWATKX-UHFFFAOYSA-N

> <FORMULA>
C8H18O2

> <MOLECULAR_WEIGHT>
146.23

> <EXACT_MASS>
146.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.09194856474223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane-1,2-diol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.508692999

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.798597154023469

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269167600992148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.935664900211666

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
41.9004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-octanediol

> <JCHEM_VEBER_RULE>
0

$$$$