Mrv1652303202019012D          

 23 24  0  0  0  0            999 V2000
   -3.2614   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5182   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0319   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -0.0004    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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 18  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 20  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000432

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+

> <INCHI_KEY>
NPNNKDMSXVRADT-WEVVVXLNSA-N

> <FORMULA>
C18H19NO4

> <MOLECULAR_WEIGHT>
313.3478

> <EXACT_MASS>
313.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.55616315060448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.0512487574095197

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.380955402735097

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.410052460238977

> <JCHEM_PKA_STRONGEST_BASIC>
6.377417070219201

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
90.09309999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000432

> <GENERIC_NAME>
Moupinamide

$$$$