Untitled Document-3
  Mrv0541 02231220332D          

 29 28  0  0  0  0            999 V2000
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    3.5724    1.8563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8427    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.8563    0.0000 O   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
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 29  2  0  0  0  0
  1 12  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <DATABASE_ID>
NP0087459

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3

> <INCHI_KEY>
DWSFAVOTORHAAL-UHFFFAOYSA-N

> <FORMULA>
C24H47NO4

> <MOLECULAR_WEIGHT>
413.6343

> <EXACT_MASS>
413.350508997

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.161148214783466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(heptadecanoyloxy)-4-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.47811651919492

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216763902737658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057186892022333

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
141.67770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecanoyl carnitine

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087459

> <GENERIC_NAME>
Heptadecanoyl carnitine

$$$$