Mrv1652309042000392D          

 20 22  0  0  0  0            999 V2000
   -0.1238   -0.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8305    0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273   -0.8363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5473   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -2.0680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    1.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  2  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112406

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1[C@H](OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1

> <INCHI_KEY>
VRTGGIJPIYOHGT-LSDHHAIUSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.225871833808302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.773514911333333

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.476010794795235

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.688456782908197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016086728399542

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
70.64710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,4'-trihydroxyflavanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112406

> <GENERIC_NAME>
Garbanzol

$$$$