Mrv0541 02241218312D          

 22 22  0  0  0  0            999 V2000
    4.6429    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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  2  0  0  0  0
 10 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
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017816

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)

> <INCHI_KEY>
XJQPQKLURWNAAH-UHFFFAOYSA-N

> <FORMULA>
C18H29NO3

> <MOLECULAR_WEIGHT>
307.4278

> <EXACT_MASS>
307.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.54705180199187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.111591201

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.98481071509475

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92869178304735

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5190927904790027

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
89.2008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocapsaicin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017816

> <GENERIC_NAME>
Dihydrocapsaicin

$$$$