Mrv1652303102016502D          

 28 27  0  0  0  0            999 V2000
   14.7986  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2276  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3711  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000  -14.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855  -15.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0842  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289  -13.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434  -14.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3697  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6552  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9407  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5118  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973  -14.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828  -14.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3684  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6538  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9394  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104  -14.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960  -14.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815  -14.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096041

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)

> <INCHI_KEY>
YQPHTLSGFSVOOM-UHFFFAOYSA-N

> <FORMULA>
C24H47NO3

> <MOLECULAR_WEIGHT>
397.6349

> <EXACT_MASS>
397.355594375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.70501814097213

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-docosanamidoacetic acid

> <ALOGPS_LOGP>
8.53

> <JCHEM_LOGP>
7.818711528

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.99380161601848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046618031780419

> <JCHEM_PKA_STRONGEST_BASIC>
-1.678196375539362

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
117.49309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosanamidoacetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096041

> <GENERIC_NAME>
Behenoylglycine

$$$$