Mrv0541 02241211112D          

 24 25  0  0  0  0            999 V2000
   -3.2567    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2567   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0291    0.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273   -1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -0.1141    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
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
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 18 19  2  0  0  0  0
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 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010779

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+

> <INCHI_KEY>
VJSCHQMOTSXAKB-YCRREMRBSA-N

> <FORMULA>
C18H19NO5

> <MOLECULAR_WEIGHT>
329.3472

> <EXACT_MASS>
329.126322723

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89731532490157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.8821559783333335

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.029417082070074

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.330861405653769

> <JCHEM_PKA_STRONGEST_BASIC>
1.1077493318425116

> <JCHEM_POLAR_SURFACE_AREA>
99.02000000000001

> <JCHEM_REFRACTIVITY>
90.7789

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010779

> <GENERIC_NAME>
N-trans-Feruloyloctopamine

$$$$