Mrv2104 10102321042D          

 18 18  0  0  0  0            999 V2000
    1.6875    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    1.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    2.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -0.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -1.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1136   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -0.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    0.3969    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
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002854

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC(O)COC(=O)\C=C\C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C12H14O6/c13-6-9(14)7-18-12(17)4-2-8-1-3-10(15)11(16)5-8/h1-5,9,13-16H,6-7H2/b4-2+

> <INCHI_KEY>
NOHROAYVCRHDHO-DUXPYHPUNA-N

> <FORMULA>
C12H14O6

> <MOLECULAR_WEIGHT>
254.238

> <EXACT_MASS>
254.079038171

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001158783408415578

> <JCHEM_AVERAGE_POLARIZABILITY>
25.276503722104238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
0.587746052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.571667359475244

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208618599479463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686917101118624

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
64.04560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$