Mrv2104 02132309292D          

 22 23  0  0  0  0            999 V2000
   -0.9997    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9997    1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    0.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142    2.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    1.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    3.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    2.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337   -1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -2.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -3.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -2.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -3.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
  8  9  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003092

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+

> <INCHI_KEY>
QGUMNWHANDITDB-FPYGCLRLSA-N

> <FORMULA>
C16H13NO5

> <MOLECULAR_WEIGHT>
299.282

> <EXACT_MASS>
299.079372523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008720748817689916

> <JCHEM_AVERAGE_POLARIZABILITY>
30.118533688275253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

> <JCHEM_LOGP>
3.270840422333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.154879901355393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071191264897095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0315529503969465

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
82.55520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
avenanthramide a

> <JCHEM_VEBER_RULE>
0

$$$$