Liquiritigenin
  Mrv2104 06072104222D          

 19 21  0  0  1  0            999 V2000
    4.8148    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    0.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873    1.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727    0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727    0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000386

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2

> <INCHI_KEY>
FURUXTVZLHCCNA-UHFFFAOYSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.257

> <EXACT_MASS>
256.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14322695283954134

> <JCHEM_AVERAGE_POLARIZABILITY>
26.417120265549578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.4886733719999996

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.480777616248986

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.788865319898535

> <JCHEM_PKA_STRONGEST_BASIC>
-4.939949525645975

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.30890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,4'-dihydroxyflavanone

> <JCHEM_VEBER_RULE>
0

$$$$