Mrv1652309111715522D          

 25 25  0  0  0  0            999 V2000
    4.2864   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2873  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0016   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7161  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1449  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8593   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5737  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2881   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0025  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7170   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1457   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4313  -11.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8602  -11.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4313  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8602  -10.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1457  -11.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5745   -9.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1457  -12.3739    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
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017915

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3

> <INCHI_KEY>
BBGNINPPDHJETF-UHFFFAOYSA-N

> <FORMULA>
C23H40O2

> <MOLECULAR_WEIGHT>
348.5625

> <EXACT_MASS>
348.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59573450006682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-heptadecylbenzene-1,3-diol

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
8.992635202

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
108.67699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-heptadecylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017915

> <GENERIC_NAME>
5-Heptadecyl-1,3-benzenediol

$$$$