9859093
  -OEChem-07201812073D

 38 37  0     1  0  0  0  0  0999 V2000
    1.1831   -0.0490    0.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.8503    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.0286    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    0.0132    0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5110   -0.4090   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625    1.4696    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -0.2821   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -0.3305    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -0.7675   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    2.5355   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -0.3236   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -0.0155    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3106   -0.7165    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -0.3028   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -0.6227    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    0.1989   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -1.4457   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.6667    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    1.5911    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.3359   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.3341   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -0.9570    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9459    0.6964    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9033   -1.7908   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.1270   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    2.4305   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    2.5023   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    3.5294    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3228   -1.3840   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    0.2872   -1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783    1.0195    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308   -1.3758    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025    0.3006    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1714   -1.0383   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265   -1.3657   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    0.2936   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243   -0.6464    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787   -0.1650   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 14  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14557

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(CC)COCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3

> <INCHI_KEY>
NCZPCONIKBICGS-UHFFFAOYSA-N

> <FORMULA>
C11H24O3

> <MOLECULAR_WEIGHT>
204.31

> <EXACT_MASS>
204.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.09500052047827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-ethylhexyl)oxy]propane-1,2-diol

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.8266903170000002

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565282078933915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.641513993278995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9681926924527513

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
57.415499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylhexylglycerin

> <JCHEM_VEBER_RULE>
0

$$$$