Mrv2104 02282401132D          

 25 27  0  0  0  0            999 V2000
   -2.5223    1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    0.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    1.4393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782    2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    1.0647    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
  4 21  1  0  0  0  0
  2 18  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001360

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O8S/c1-22-10-4-2-9(3-5-10)12-8-23-14-7-11(24-25(19,20)21)6-13(17)15(14)16(12)18/h2-8,17H,1H3,(H,19,20,21)

> <INCHI_KEY>
XSOANDKYUDOEER-UHFFFAOYSA-N

> <FORMULA>
C16H12O8S

> <MOLECULAR_WEIGHT>
364.32

> <EXACT_MASS>
364.02528852

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5774607453374347

> <JCHEM_AVERAGE_POLARIZABILITY>
34.447145650001346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.747453099333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.864344594608823

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6083090089134866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7198943649229745

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
86.157

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$