5-n-(2'-oxoheneicosyl)resorcinol.mol
  Mrv2104 01152321073D          

 30 30  0  0  0  0            999 V2000
    5.1433   -1.3688   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -1.5698   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -1.0223   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -1.2233   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -0.6757   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.8768   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.3292    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -0.5302   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    0.0172    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.1838   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    0.3637    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191    0.1627    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    0.7102    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.5092    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9477    1.0567    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    1.4033    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245    1.7452    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1842    0.4820    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4106    0.8374   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0022    1.2057    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2286    1.5611    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8884    0.2979   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7359    2.0853   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0651   -0.4050   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -1.9163   -0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350   -1.7171   -0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9390   -2.0853   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -1.8717    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    0.8557    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9301    0.0588    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 29 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  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
  6  5  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002928

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3

> <INCHI_KEY>
BENPXLIQKFYNHW-UHFFFAOYSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007161809003921811

> <JCHEM_AVERAGE_POLARIZABILITY>
54.718142836853715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,5-dihydroxyphenyl)henicosan-2-one

> <JCHEM_LOGP>
9.591692136666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.633053836166495

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.171236330865773

> <JCHEM_PKA_STRONGEST_BASIC>
-5.672133332997596

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
127.72239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,5-dihydroxyphenyl)henicosan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$