3033877
  -OEChem-12071713363D

 37 36  0     1  0  0  0  0  0999 V2000
   -2.0565    0.1099   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.4220    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -1.8284    0.2915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    0.6071   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    0.4281   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -0.3458    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.4975    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419    0.5706   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    0.2430   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.2085    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -0.6407   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    0.6926   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    0.3690   -0.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2956   -0.5854   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8006   -0.3360   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    1.2234    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    0.9112   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.8147    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -1.1531   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846   -1.3088   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.9724    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    1.0533   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985    1.3679    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.6570   -1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.0661    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6910   -0.6733    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881   -1.0170   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661    1.4958    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    1.1462   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816    0.1154    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3884    0.8464   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3441   -1.4172   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -0.9798    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -1.1459   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -0.7401    0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    1.0232    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872    0.1288   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06801

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3

> <INCHI_KEY>
GHBFNMLVSPCDGN-UHFFFAOYSA-N

> <FORMULA>
C11H22O4

> <MOLECULAR_WEIGHT>
218.293

> <EXACT_MASS>
218.151809188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.383854517881026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl octanoate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.525490559666666

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
57.299499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monoctanoin

> <JCHEM_VEBER_RULE>
0

$$$$