Untitled Document-8
  Mrv0541 02231220372D          

 21 20  0  0  0  0            999 V2000
   -0.4125   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.0881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.0881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -2.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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
 12 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
NP0087492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3

> <INCHI_KEY>
QBYXBONNCVATNQ-UHFFFAOYSA-N

> <FORMULA>
C16H31NO4

> <MOLECULAR_WEIGHT>
301.4216

> <EXACT_MASS>
301.225308485

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48234929138159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2,6-dimethylheptanoyl)oxy]-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.1375647561384137

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.285634847046617

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0930513195309866

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
104.79079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl heptanoyl carnitine

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087492

> <GENERIC_NAME>
2,6-Dimethylheptanoyl carnitine

$$$$