Mrv2104 01152322073D          

 28 28  0  0  1  0            999 V2000
    5.7935   -1.4532   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -1.6542   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948   -1.1067   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260   -1.3077   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -0.7602   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -0.9612   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -0.4137    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.6147   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -0.0672    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -0.2682   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997    0.2792    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.0782    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    0.6257    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    0.4247    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    0.9722    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0659    0.7711    0.2214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5957    1.3187    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8736    1.6606    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5334    0.3974    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7597    0.7529   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514    1.1211    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778    1.4765    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2376    0.2134   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0851    2.0007   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.4895   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -2.0007   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -1.8015   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    0.0345    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  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 21  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002924

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCC\C=C\CCCCCCC[C@@H](O)CC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h9-10,19-21,23,26-28H,2-8,11-18H2,1H3/b10-9+/t23-/m1/s1

> <INCHI_KEY>
ZSSGTTQFMOEYHR-JJNABOQBSA-N

> <FORMULA>
C25H42O3

> <MOLECULAR_WEIGHT>
390.608

> <EXACT_MASS>
390.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00527543427476831

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41737115525539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2R,10E)-2-hydroxynonadec-10-en-1-yl]benzene-1,3-diol

> <JCHEM_LOGP>
8.133132348333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.758113428236893

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.305318180406852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745818493423421

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
120.66509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,10E)-2-hydroxynonadec-10-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$