Mrv2104 06072104312D          

 33 33  0  0  0  0            999 V2000
   29.2284  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5139  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7994  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3705  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6560  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9415  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2271  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5126  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7981  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3692  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6546  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9402  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2258  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5112  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7968  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0824  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3679  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6534  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9389  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2245  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5100  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7955  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9376  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3666  -16.0875    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  1  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000559

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+

> <INCHI_KEY>
VURYBPDWGJKISB-OCOZRVBESA-N

> <FORMULA>
C31H54O2

> <MOLECULAR_WEIGHT>
458.771

> <EXACT_MASS>
458.412380979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007185191902263988

> <JCHEM_AVERAGE_POLARIZABILITY>
63.055841815017644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.53

> <JCHEM_LOGP>
12.269962865333333

> <ALOGPS_LOGS>
-7.22

> <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>
146.6016

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$