Mrv0541 02241216392D          

 21 21  0  0  0  0            999 V2000
   -3.9295    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -0.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -1.8551    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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 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
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015199

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(CNC(=O)CCCCCC(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)

> <INCHI_KEY>
VQEONGKQWIFHMN-UHFFFAOYSA-N

> <FORMULA>
C17H27NO3

> <MOLECULAR_WEIGHT>
293.4012

> <EXACT_MASS>
293.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.35478058183505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.667022536

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.951998651026233

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92869169291128

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5190928434197922

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
84.59979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nordihydrocapsaicin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015199

> <GENERIC_NAME>
Nordihydrocapsaicin

$$$$