Mrv1652305052017412D          

 23 25  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  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
    5.7158    0.8250    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
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  1  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 22 21  1  0  0  0  0
 12 23  1  6  0  0  0
M  CHG  1  16  -1
M  END
> <DATABASE_ID>
BMDB0109688

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(COC2=C(C1)C=CC([O-])=C2)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1

> <INCHI_KEY>
UXOJWGSGKUYMIA-GFCCVEGCSA-M

> <FORMULA>
C15H13O6S

> <MOLECULAR_WEIGHT>
321.32

> <EXACT_MASS>
321.043832893

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.127673329848697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
2.716364531

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.786455841881905

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0483326479403674

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856551252747292

> <JCHEM_POLAR_SURFACE_AREA>
95.89000000000001

> <JCHEM_REFRACTIVITY>
89.50229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-olate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109688

> <GENERIC_NAME>
Equol 4'-sulfate

$$$$