Mrv2104 02152314072D          

 19 21  0  0  0  0            999 V2000
   -0.7804    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    2.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063   -0.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    2.1646    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
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
 14 18  1  0  0  0  0
 11  2  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002596

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(COC2=CC(O)=CC=C12)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
YOSDNAMJVOLJKI-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>
-0.005712744783069039

> <JCHEM_AVERAGE_POLARIZABILITY>
26.053047799782917

> <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-4,7-diol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.0024235373333337

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.11093558355929

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.322156502798963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3011826075856727

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
70.37689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$