Mrv2104 06072104312D          

 25 25  0  0  0  0            999 V2000
   -5.7087    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462    2.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462   -0.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000553

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O2/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/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-

> <INCHI_KEY>
DQSWQRFGZIJUCI-KTKRTIGZSA-N

> <FORMULA>
C23H38O2

> <MOLECULAR_WEIGHT>
346.555

> <EXACT_MASS>
346.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929257489

> <JCHEM_AVERAGE_POLARIZABILITY>
44.953229763109974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
8.630713545333334

> <ALOGPS_LOGS>
-6.33

> <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>
109.79359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$