Mrv0541 02241223362D          

 26 25  0  0  0  0            999 V2000
   -0.0795   -1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    2.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4011    1.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  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
 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026308

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
DGXRZJSPDXZJFG-UHFFFAOYSA-N

> <FORMULA>
C22H42O4

> <MOLECULAR_WEIGHT>
370.5665

> <EXACT_MASS>
370.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.266861633105954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosanedioic acid

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
7.603753002666665

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.253049650892543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
106.35499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docosanedioic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phellogenic acid

$$$$