Mrv1652309272007472D          

 23 22  0  0  0  0            999 V2000
10000.205810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.920910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.635810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.353210001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.066910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.782610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.498410001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.212010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.927710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.643510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.357210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.073010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.786610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.502310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.490910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.775910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.061110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.346110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.631010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.916110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.201210001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.486310001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.201210002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  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
  5  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  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
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002742

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

> <INCHI_KEY>
CKDDRHZIAZRDBW-UHFFFAOYSA-N

> <FORMULA>
C21H42O2

> <MOLECULAR_WEIGHT>
326.557

> <EXACT_MASS>
326.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.09284100444182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosanoic acid

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
8.479426102666666

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
100.08859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heneicosanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002742

> <GENERIC_NAME>
Heneicosanoic acid

$$$$