Mrv0541 02241219552D          

 26 28  0  0  0  0            999 V2000
    0.0282   -0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3720   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    1.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852   -0.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    0.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010726

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=C(O)C=C3)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+

> <INCHI_KEY>
WGHKJYWENWLOMY-XVNBXDOJSA-N

> <FORMULA>
C20H20N2O4

> <MOLECULAR_WEIGHT>
352.3838

> <EXACT_MASS>
352.142307138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17962347219552

> <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-hydroxy-3-methoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.8999141183333323

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.05465985750506

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390567745281645

> <JCHEM_PKA_STRONGEST_BASIC>
1.2097217359863082

> <JCHEM_POLAR_SURFACE_AREA>
94.58000000000001

> <JCHEM_REFRACTIVITY>
100.65790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010726

> <GENERIC_NAME>
Nb-trans-Feruloylserotonin

$$$$