Mrv1652304241815322D          

 20 22  0  0  0  0            999 V2000
   15.9877  -17.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9912  -16.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7023  -17.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2766  -17.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7091  -16.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2766  -16.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4167  -17.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6988  -18.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5586  -17.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2801  -18.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4203  -16.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5586  -16.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1382  -16.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8475  -16.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8527  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1416  -15.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5639  -16.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8596  -14.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5674  -15.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350  -16.5614    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 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
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015536

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3

> <INCHI_KEY>
IRZVHDLBAYNPCT-UHFFFAOYSA-N

> <FORMULA>
C16H12O4

> <MOLECULAR_WEIGHT>
268.2641

> <EXACT_MASS>
268.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.813373607713622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.1561485113333334

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.18373475709686

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.365716193842768

> <JCHEM_PKA_STRONGEST_BASIC>
-4.745726102201751

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
75.41530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tectochrysin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015536

> <GENERIC_NAME>
7-Methylchrysin

$$$$