Mrv2104 01152321482D          

 29 29  0  0  0  0            999 V2000
   24.8340  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1195  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4051  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6906  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9761  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2617  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5472  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8327  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1183  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6893  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2604  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5459  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8314  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1170  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4025  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9735  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8301  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1157  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1157  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1157  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8301  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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  1  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001688

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h7-8,22-24,28-29H,2-6,9-21H2,1H3/b8-7+

> <INCHI_KEY>
XCCWOQKGKACPQL-BQYQJAHWSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.663

> <EXACT_MASS>
402.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929168188

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11996911093338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(14E)-henicos-14-en-1-yl]benzene-1,3-diol

> <JCHEM_LOGP>
10.408988205333333

> <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>
128.19759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(14E)-henicos-14-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$