Mrv2104 06072104242D          

 24 25  0  0  0  0            999 V2000
   -2.4835   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599   -0.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    0.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    2.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4835    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    0.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -2.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    1.8025    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 20  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000570

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+

> <INCHI_KEY>
JXFZHMCSCYADIX-XVNBXDOJSA-N

> <FORMULA>
C17H15NO6

> <MOLECULAR_WEIGHT>
329.308

> <EXACT_MASS>
329.089937207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0055539608405661

> <JCHEM_AVERAGE_POLARIZABILITY>
33.118066162714555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.1131691566666664

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.348574592076714

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071193313077383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.031672753251153

> <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

> <JCHEM_REFRACTIVITY>
89.01839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
avenanthramide b

> <JCHEM_VEBER_RULE>
0

$$$$