Mrv2104 06072104242D          

 28 30  0  0  0  0            999 V2000
   -4.3607    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000573

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+

> <INCHI_KEY>
JTHPLBUVRLOJBB-ZZXKWVIFNA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.356

> <EXACT_MASS>
386.10016754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.000779068468787

> <JCHEM_AVERAGE_POLARIZABILITY>
38.68110797397144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.5622878083333323

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.772932692163689

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.071164274958778

> <JCHEM_PKA_STRONGEST_BASIC>
-4.441009014317584

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
98.10869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$