Mrv2104 10252318302D          

 24 25  0  0  0  0            999 V2000
   -3.5714    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858   -0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213    0.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    1.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485    1.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775   -0.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  8  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 11 14  1  0  0  0  0
 14 12  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002973

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15NO5/c20-13-7-5-12(6-8-13)3-1-2-4-17(22)19-16-10-9-14(21)11-15(16)18(23)24/h1-11,20-21H,(H,19,22)(H,23,24)/b3-1+,4-2+

> <INCHI_KEY>
FRNDILDQFSAXAR-ZPUQHVIOSA-N

> <FORMULA>
C18H15NO5

> <MOLECULAR_WEIGHT>
325.32

> <EXACT_MASS>
325.095022587

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.023465021091165283

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80788128840767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid

> <JCHEM_LOGP>
3.7980560956666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.200753240329515

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071329604039654

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6100212917755072

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
92.87380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$