Mrv0541 02241216182D          

 23 26  0  0  0  0            999 V2000
    0.7008    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0416   -2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0416    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4433    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011161

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C2OCOC2=CC2=C1C(=O)C(=CO2)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3

> <INCHI_KEY>
NDVRQFZUJRMKKP-UHFFFAOYSA-N

> <FORMULA>
C17H12O6

> <MOLECULAR_WEIGHT>
312.2736

> <EXACT_MASS>
312.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.729210145598593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.499565235

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.664087504966249

> <JCHEM_PKA_STRONGEST_BASIC>
-4.501913481120293

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
79.9512

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betavulgarin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011161

> <GENERIC_NAME>
Betavulgarin

$$$$