Mrv2104 06072104312D          

 31 31  0  0  0  0            999 V2000
   27.0347  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3202  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6057  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8912  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1768  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4623  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7478  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0334  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3189  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6043  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8899  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7465  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0321  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3176  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6031  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8887  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1742  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7452  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3163  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.8500    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  1  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
 20 21  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000563

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h22-26,30-31H,2-21H2,1H3/b23-22+

> <INCHI_KEY>
MCDSNVQSEUOTPK-GHVJWSGMSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.717

> <EXACT_MASS>
430.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007185191902263988

> <JCHEM_AVERAGE_POLARIZABILITY>
58.761124884691675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.26

> <JCHEM_LOGP>
11.380825535333337

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.621080173126343

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17055910585695

> <JCHEM_PKA_STRONGEST_BASIC>
-5.677636669635305

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
137.3996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$