Mrv2104 12142210122D          

 25 25  0  0  0  0            999 V2000
    0.5970  -12.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970  -12.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116  -13.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261  -12.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261  -12.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116  -11.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126  -10.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197  -13.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378  -13.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529  -12.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680  -13.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829  -12.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979  -13.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129  -12.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238  -13.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7388  -12.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4538  -13.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1689  -12.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838  -13.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989  -12.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5946  -12.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8756  -11.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605  -12.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456  -11.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305  -12.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  4  9  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002547

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCC\C=C/CCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-

> <INCHI_KEY>
KDUIMXINOLVPCT-WAYWQWQTSA-N

> <FORMULA>
C23H38O2

> <MOLECULAR_WEIGHT>
346.555

> <EXACT_MASS>
346.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929168188

> <JCHEM_AVERAGE_POLARIZABILITY>
45.116373228757546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(12Z)-heptadec-12-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
8.630713545333334

> <ALOGPS_LOGS>
-6.32

> <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>
109.7936

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(heptadec-12-enyl)resorcinol

> <JCHEM_VEBER_RULE>
0

$$$$