7211
  -OEChem-10061700313D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.2249    1.2766    1.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.3210   -0.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.0778    0.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0469    0.0304    0.7168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1657   -0.1581   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -1.4570   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    1.0305   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -0.0620    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.6330    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798   -0.2705   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    0.0493    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.7363    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6140   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -1.1291   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -1.4779   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.5980   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785    0.9518   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    0.9567   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.8098    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.9202    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.4922    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091   -2.7768    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000   -3.5559   -0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    1.3561    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    0.4831   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -0.1927   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989   -1.2600   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    2.3848    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13826

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(O)C(CC)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3

> <INCHI_KEY>
RWLALWYNXFYRGW-UHFFFAOYSA-N

> <FORMULA>
C8H18O2

> <MOLECULAR_WEIGHT>
146.23

> <EXACT_MASS>
146.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.437909367657138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexane-1,3-diol

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.158838967333333

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.604951898969915

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.763235306191845

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6278502505709813

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
41.980199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1,3-hexanediol

> <JCHEM_VEBER_RULE>
0

$$$$