Mrv2104 06072104292D          

 20 22  0  0  0  0            999 V2000
   18.0816   -3.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0816   -5.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5240   -5.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9940   -3.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5092   -6.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3671   -4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3671   -3.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0816   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6527   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7960   -4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7960   -3.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5335   -5.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6527   -5.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9382   -4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5335   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2810   -4.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2810   -3.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9382   -6.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2237   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2237   -5.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001366

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2

> <INCHI_KEY>
UQGVUYNHDKMLSE-UHFFFAOYNA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13504448374483116

> <JCHEM_AVERAGE_POLARIZABILITY>
26.587664373107295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.7276581139999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.200105645447474

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.841130759303693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.91625021070632

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
71.67650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydrogenistein

> <JCHEM_VEBER_RULE>
0

$$$$