Mrv0541 05061308342D          

 30 30  0  0  0  0            999 V2000
    8.5737   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   14.4375    0.0000 O   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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029487

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3

> <INCHI_KEY>
XXJYXMGEJZQJKL-UHFFFAOYSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.91992852963591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenyldocosane-1,3-dione

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
10.010950455333333

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926501526488792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.232347331897381

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
129.19989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyldocosane-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Phenyl-1,3-docosanedione

$$$$