Mrv2104 03172209182D          

 24 24  0  0  0  0            999 V2000
   -6.7874    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.2375    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
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002400

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(24)18-20/h17-19,23-24H,2-16H2,1H3

> <INCHI_KEY>
FYXJKENJKALVIL-UHFFFAOYSA-N

> <FORMULA>
C22H38O2

> <MOLECULAR_WEIGHT>
334.544

> <EXACT_MASS>
334.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929168188

> <JCHEM_AVERAGE_POLARIZABILITY>
44.43729037844788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
8.548066537

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6650579160485925

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
104.076

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$