Mrv2104 09032111132D          

 25 25  0  0  0  0            999 V2000
    4.2848   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9991  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5712   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2856  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9999   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7144  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4288   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1431  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8574   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5718  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2862   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0006  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7151   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1437   -9.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4293  -11.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8582  -11.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4293  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8582  -10.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1437  -11.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5725   -9.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1437  -12.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000554

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H40O2/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/h18-20,24-25H,2-17H2,1H3

> <INCHI_KEY>
BBGNINPPDHJETF-UHFFFAOYSA-N

> <FORMULA>
C23H40O2

> <MOLECULAR_WEIGHT>
348.571

> <EXACT_MASS>
348.302830528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929168188

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59573450006682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-heptadecylbenzene-1,3-diol

> <ALOGPS_LOGP>
8.79

> <JCHEM_LOGP>
8.992635202

> <ALOGPS_LOGS>
-6.29

> <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>
108.67699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-heptadecylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$