Mrv2104 06072104242D          

 23 24  0  0  0  0            999 V2000
   -0.3830    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -0.6481    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000572

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO6/c18-10-3-4-11(16(22)23)12(8-10)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+

> <INCHI_KEY>
OSILFOKGSJBVLY-QHHAFSJGSA-N

> <FORMULA>
C16H13NO6

> <MOLECULAR_WEIGHT>
315.281

> <EXACT_MASS>
315.074287143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.014714049709079

> <JCHEM_AVERAGE_POLARIZABILITY>
31.008006588554952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.967275100666667

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.020230091318764

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.867608748009035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0685230336253135

> <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

> <JCHEM_REFRACTIVITY>
84.53610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$