5-Nonacosylresorcinol.mol
  Mrv2104 01152321353D          

 37 37  0  0  0  0            999 V2000
    2.0396   -1.9203   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -1.5801   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -0.8201   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -0.4799   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    0.2801   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    0.6203   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    1.3803    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950    1.7206   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    2.4806    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    2.8208   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    3.5808    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    3.9211    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    4.6811    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654    5.7813    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    6.8816    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    7.9650    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4481    6.7786    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    7.8393   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    7.2161    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5545    8.2767    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058    7.0903   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6062    9.0043   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931    6.6653   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -2.6804   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -3.0175   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -3.8394   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -4.1881   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -5.0100   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -5.3586   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    5.0213    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836    6.1216    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -6.1805   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -6.5292   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641   -7.3543   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -7.7668   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -8.5918   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931   -9.0043   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  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
  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 30  1  0  0  0  0
 30 14  1  0  0  0  0
 14 31  1  0  0  0  0
 31 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
  6  5  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002954

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3

> <INCHI_KEY>
OXFCQJVRLYHTFG-UHFFFAOYSA-N

> <FORMULA>
C35H64O2

> <MOLECULAR_WEIGHT>
516.895

> <EXACT_MASS>
516.490631301

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004664541929168188

> <JCHEM_AVERAGE_POLARIZABILITY>
72.29939569770109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
14.327459182000002

> <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>
163.889

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$