Mrv2104 05262312312D          

 24 23  0  0  0  0            999 V2000
   -5.6615    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(C)O

> <INCHI_IDENTIFIER>
InChI=1/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3

> <INCHI_KEY>
FKOKUHFZNIUSLW-UHFFFAOYNA-N

> <FORMULA>
C21H42O3

> <MOLECULAR_WEIGHT>
342.564

> <EXACT_MASS>
342.313395212

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.727881516790035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropyl octadecanoate

> <JCHEM_LOGP>
7.018087176333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828977913973073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8736050604281758

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.76579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
propylene glycol 1-stearate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0337242

> <GENERIC_NAME>
Propylene glycol stearate

$$$$