Mrv2104 06072104242D          

 22 23  0  0  0  0            999 V2000
   -1.2532    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    0.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    4.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676    0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -1.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -0.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -4.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  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
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000571

> <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>
-1.009923469580243

> <JCHEM_AVERAGE_POLARIZABILITY>
30.331988140296573

> <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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.270840422333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.154879901355391

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071191264897113

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0315529503969465

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
82.55519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
avenanthramide a

> <JCHEM_VEBER_RULE>
0

$$$$