Mrv0541 02241211382D          

 24 26  0  0  0  0            999 V2000
   -2.6381    3.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381    2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2149    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    3.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    3.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    2.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    1.2314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1169   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -3.7713    0.0000 O   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
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021495

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C=C(O)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+

> <INCHI_KEY>
WLZPAFGVOWCVMG-FPYGCLRLSA-N

> <FORMULA>
C19H18N2O3

> <MOLECULAR_WEIGHT>
322.3578

> <EXACT_MASS>
322.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27299047283848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.0575853839999994

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.794659302722279

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18192497210422

> <JCHEM_PKA_STRONGEST_BASIC>
1.2106780067762204

> <JCHEM_POLAR_SURFACE_AREA>
85.35000000000001

> <JCHEM_REFRACTIVITY>
94.19470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021495

> <GENERIC_NAME>
Nb-trans-p-Coumaroylserotonin

$$$$