Mrv2104 06072104302D          

 20 21  0  0  0  0            999 V2000
   -4.3080   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225   -3.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -3.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -0.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -2.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3080   -4.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4513   -2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001519

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+

> <INCHI_KEY>
UQRBFXIUUDJHSN-ONEGZZNKSA-N

> <FORMULA>
C16H16O4

> <MOLECULAR_WEIGHT>
272.3

> <EXACT_MASS>
272.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.016988835361880873

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56894033741368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.3906136766666664

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.175619134347137

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762700155139864

> <JCHEM_PKA_STRONGEST_BASIC>
-4.537862505178467

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
78.40100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$