76221236
  Mrv2104 05022312162D          

 22 22  0  0  0  0            999 V2000
    4.5078   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363   -0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  3  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002908

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC1=C([H])C(C([H])=C([H])C(=O)N([H])[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c10-9(13)2-1-6-3-7(11)5-8(12)4-6/h1-5,11-12H,(H2,10,13)/b2-1+

> <INCHI_KEY>
MYUSTUHJGDUZSS-OWOJBTEDSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.175

> <EXACT_MASS>
179.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007706706128582257

> <JCHEM_AVERAGE_POLARIZABILITY>
17.81677763058196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,5-dihydroxyphenyl)prop-2-enamide

> <JCHEM_LOGP>
0.7220130029999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.590867775562202

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.139894567788906

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14806887035088687

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
48.8439

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,5-dihydroxyphenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$