Mrv1652309272007272D          

 24 23  0  0  0  0            999 V2000
 9999.859110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.574310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.289210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.004110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.719810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.433510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.149310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.862910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.578710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.294410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.008110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.723810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.441610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.155310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.871010001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.144310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.429310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.714410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.999310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.284410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.567410001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.852510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.137610001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.852510002.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
 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
 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
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB005830

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

> <INCHI_KEY>
UKMSUNONTOPOIO-UHFFFAOYSA-N

> <FORMULA>
C22H44O2

> <MOLECULAR_WEIGHT>
340.5836

> <EXACT_MASS>
340.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.249826916801354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosanoic acid

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
8.923994767666667

> <ALOGPS_LOGS>
-7.05

> <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>
104.68959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
behenic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005830

> <GENERIC_NAME>
Behnic acid

$$$$