Mrv1652309272007452D          

 25 24  0  0  0  0            999 V2000
10000.220510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.935610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.650510001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.367910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.081610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.797310001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.513110001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.226710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.942410001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.658210001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.371910001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.087610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.801310001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.517110001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.232810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505610001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.790610001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.075810001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.360810001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.645710001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.930710001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.215910001.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.501010001.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.785810001.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.501010002.6180    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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002894

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

> <INCHI_KEY>
XEZVDURJDFGERA-UHFFFAOYSA-N

> <FORMULA>
C23H46O2

> <MOLECULAR_WEIGHT>
354.6101

> <EXACT_MASS>
354.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39661022701987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosanoic acid

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
9.368563432666669

> <ALOGPS_LOGS>
-7.14

> <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>
109.29059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002894

> <GENERIC_NAME>
Tricosanoic acid

$$$$