Mrv0541 05061306482D          

 28 28  0  0  0  0            999 V2000
    7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   13.2000    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
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012906

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3

> <INCHI_KEY>
LRQGFQDEQPZDQC-UHFFFAOYSA-N

> <FORMULA>
C26H42O2

> <MOLECULAR_WEIGHT>
386.6105

> <EXACT_MASS>
386.318480588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.750595791202755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
9.121813125333334

> <ALOGPS_LOGS>
-7.17

> <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>
119.99789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Eicosanedione, 1-phenyl-

> <CAS>
58446-52-9

> <SYNONYMS>
1-Phenyl-1,3-eicosanedione

$$$$