Mrv2104 06072104242D          

 28 29  0  0  0  0            999 V2000
   -0.6813    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    2.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -2.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000600

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C(=CC(\C=C\C(O)=O)=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+

> <INCHI_KEY>
LBQZVWQOPFFQJI-GGWOSOGESA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.005674452424979

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0865438121662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{5'-[(1E)-2-carboxyeth-1-en-1-yl]-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl}prop-2-enoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.023678891333333

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7247277438155213

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.113179165520272

> <JCHEM_PKA_STRONGEST_BASIC>
-4.596798124256282

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
102.08619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diferulic acid

> <JCHEM_VEBER_RULE>
0

$$$$