Mrv2104 06072104312D          

 27 27  0  0  0  0            999 V2000
   22.6249  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9104  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4815  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7670  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0526  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3381  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6236  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9091  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1947  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4802  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7657  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0513  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1934  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4789  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3355  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3355  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3355  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500  -12.3750    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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000555

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h18-22,26-27H,2-17H2,1H3/b19-18+

> <INCHI_KEY>
DELSXHKTDYFIOG-VHEBQXMUSA-N

> <FORMULA>
C25H42O2

> <MOLECULAR_WEIGHT>
374.609

> <EXACT_MASS>
374.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007185191902263988

> <JCHEM_AVERAGE_POLARIZABILITY>
50.15886493417254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
9.602550875333334

> <ALOGPS_LOGS>
-6.58

> <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>
118.9956

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$