Mrv1652310111916562D          

 24 26  0  0  0  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093710

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7S/c1-21-11-4-2-10(3-5-11)14-9-22-15-8-12(23-24(18,19)20)6-7-13(15)16(14)17/h2-9H,1H3,(H,18,19,20)

> <INCHI_KEY>
DSZBEWXQBVATQX-UHFFFAOYSA-N

> <FORMULA>
C16H12O7S

> <MOLECULAR_WEIGHT>
348.33

> <EXACT_MASS>
348.0303739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.28922428979736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
2.4010184210000003

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.512533556261677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.717039742019607

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
84.17609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093710

> <GENERIC_NAME>
Formononetin 7-sulfate

$$$$