Mrv0541 02241219132D          

 19 19  0  0  0  0            999 V2000
    0.0004    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -1.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161   -2.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    0.2049    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011505

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)NCCCCN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5-

> <INCHI_KEY>
SFUVCMKSYKHYLD-ALCCZGGFSA-N

> <FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.3202

> <EXACT_MASS>
264.147392516

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.91081569865409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.3113241993134673

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.933109387168052

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.595294353133518

> <JCHEM_PKA_STRONGEST_BASIC>
10.197490271468649

> <JCHEM_POLAR_SURFACE_AREA>
84.58000000000001

> <JCHEM_REFRACTIVITY>
75.6827

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011505

> <GENERIC_NAME>
Subaphylline

$$$$