ChEBI
  Mrv2104 06072104292D          

 21 23  0  0  0  0            999 V2000
   10.7820   -6.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820   -6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -5.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4965   -5.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4965   -7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531   -6.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2109   -6.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2109   -6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4965   -8.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531   -6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675   -8.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386   -5.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9254   -7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6398   -6.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9254   -8.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3543   -7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6398   -8.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3543   -8.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688   -8.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0822   -9.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001361

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3

> <INCHI_KEY>
XPZQBSCTDLGDBP-UHFFFAOYNA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.283

> <EXACT_MASS>
286.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12646565423129985

> <JCHEM_AVERAGE_POLARIZABILITY>
28.63218148075554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.87355217

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.490036459367772

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8509311825442545

> <JCHEM_PKA_STRONGEST_BASIC>
-4.567069058524732

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.15880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrobiochanin A

> <JCHEM_VEBER_RULE>
0

$$$$