Mrv2104 06072104242D          

 20 20  0  0  0  0            999 V2000
   -0.7897    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    0.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -0.4494    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
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000595

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+

> <INCHI_KEY>
QVPHNABUSKBIMG-ZZXKWVIFNA-N

> <FORMULA>
C13H12O7

> <MOLECULAR_WEIGHT>
280.232

> <EXACT_MASS>
280.058302726

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9909285950208708

> <JCHEM_AVERAGE_POLARIZABILITY>
25.894627309308447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.6166839683333332

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.123187788648176

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.328720778262075

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954733338576972

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
66.42380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$