Mrv1718012071713362D          

 15 14  0  0  0  0            999 V2000
   -0.7150    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06801

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB06801

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monoctanoin

> <SYNONYMS>
1-Monocaprylin; 2,3-Dihydroxypropyl octanoate; Caprylic acid α-monoglyceride; Monooctanoin; Octanoic acid 1-monoglyceride

> <INTERNATIONAL_BRANDS>
Moctanin

$$$$