Mrv1652306031607522D          

 30 30  0  0  0  0            999 V2000
   21.0809   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3664   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5085   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2230   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6493   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7940   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9374   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0796   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6519   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3651   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3664   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362   -2.7474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 18  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 26  1  0  0  0  0
 30 27  2  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044204

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H47O3P/c1-24(2)18-12-7-5-9-16-22-28-30(27,26-20-14-11-15-21-26)29-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3

> <INCHI_KEY>
PYBIVQKGIABWHF-UHFFFAOYSA-N

> <FORMULA>
C26H47O3P

> <MOLECULAR_WEIGHT>
438.633

> <EXACT_MASS>
438.326282371

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.568839264897576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(8-methylnonyl) phenylphosphonate

> <ALOGPS_LOGP>
7.46

> <JCHEM_LOGP>
8.973

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.706181457462625

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
129.06539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(8-methylnonyl) phenylphosphonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
bis(8-methylnonyl) phenylphosphonate

$$$$