Mrv2104 06072104242D          

 24 25  0  0  0  0            999 V2000
    1.7851    3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 18 23  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
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000597

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+

> <INCHI_KEY>
LEEDEKWKJVUWGA-BJMVGYQFNA-N

> <FORMULA>
C18H17NO5

> <MOLECULAR_WEIGHT>
327.336

> <EXACT_MASS>
327.110672651

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0095721840980074

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60764153678704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.648762987

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.159278973330782

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6323825558986464

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6926163686548569

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
88.9381

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$