11702450
  Mrv2104 02102314162D          

 23 23  0  0  0  0            999 V2000
    4.5079   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002592

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7-

> <INCHI_KEY>
UFMJCOLGRWKUKO-UTOQUPLUSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.485

> <EXACT_MASS>
316.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929257489

> <JCHEM_AVERAGE_POLARIZABILITY>
39.981156746937884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
7.379654558666667

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807001979

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641616453

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048886

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
101.70820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$