Mrv0541 02241219022D          

 19 20  0  0  0  0            999 V2000
    0.7421   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  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
M  END
> <DATABASE_ID>
FDB018637

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(\C=C/C=C/C(=O)N2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2/b6-2-,7-3+

> <INCHI_KEY>
QDAARMDLSCDBFU-MFDSWNTHSA-N

> <FORMULA>
C16H19NO2

> <MOLECULAR_WEIGHT>
257.3276

> <EXACT_MASS>
257.141578857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.35753744669158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4Z)-5-(4-hydroxyphenyl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.850512261

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.5066117108892

> <JCHEM_PKA_STRONGEST_BASIC>
2.368301167072483

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
79.117

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z)-5-(4-hydroxyphenyl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018637

> <GENERIC_NAME>
Coumaperine

$$$$