Mrv0541 02241218162D          

 28 28  0  0  0  0            999 V2000
   -0.7157    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    1.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7256    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4407    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8723    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 21  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
M  END
> <DATABASE_ID>
FDB014207

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3

> <INCHI_KEY>
TWSXMOSHPGZBJE-UHFFFAOYSA-N

> <FORMULA>
C25H41NO2

> <MOLECULAR_WEIGHT>
387.5985

> <EXACT_MASS>
387.313729561

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.18346367956737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-decanoylpyridin-3-yl)decan-1-one

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.495901430333333

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.789782718739886

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.12362060323668

> <JCHEM_PKA_STRONGEST_BASIC>
2.5392392778072974

> <JCHEM_POLAR_SURFACE_AREA>
47.03

> <JCHEM_REFRACTIVITY>
118.3745

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-decanoylpyridin-3-yl)decan-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014207

> <GENERIC_NAME>
3,5-Didecanoylpyridine

$$$$