Mrv2104 02152314262D          

 19 21  0  0  0  0            999 V2000
    2.1205    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    2.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    2.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -0.4447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.9367    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  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
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 11  2  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  5 19  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002597

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1

> <INCHI_IDENTIFIER>
InChI=1/C15H14O4/c16-11-3-1-9(2-4-11)10-5-13-14(18)6-12(17)7-15(13)19-8-10/h1-4,6-7,10,16-18H,5,8H2

> <INCHI_KEY>
QUQOSUMQYPIQFW-UHFFFAOYNA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.273

> <EXACT_MASS>
258.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004889956161108734

> <JCHEM_AVERAGE_POLARIZABILITY>
27.09878231324695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.888112555666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.168967759412173

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.42712506530985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.865608198141828

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
70.9411

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$