Mrv2104 02172315592D          

 18 18  0  0  0  0            999 V2000
    2.7901    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    0.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    1.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    0.5911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9256    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400    0.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191    1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191   -0.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -0.2338    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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
  5 17  1  0  0  0  0
 13 18  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002607

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@@H](O)COC(=O)\C=C\C1=CC=C(O)C(O)=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+/t9-/s2

> <INCHI_KEY>
NOHROAYVCRHDHO-UTHHSLFPNA-N

> <FORMULA>
C12H14O6

> <MOLECULAR_WEIGHT>
254.238

> <EXACT_MASS>
254.079038171

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006152695136291233

> <JCHEM_AVERAGE_POLARIZABILITY>
25.400703032144737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.587746052

> <ALOGPS_LOGS>
-2.50

> <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>
9.20861859947946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686917101118624

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
64.04560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$