Mrv2104 06072104342D          

 26 28  0  0  0  0            999 V2000
    0.0000   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    1.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.5077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  2  0  0  0  0
 26 21  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001871

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-10(8(17)3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)

> <INCHI_KEY>
WNILMGLHADIIDH-UHFFFAOYSA-N

> <FORMULA>
C15H10O10S

> <MOLECULAR_WEIGHT>
382.3

> <EXACT_MASS>
381.999467696

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9261086488723818

> <JCHEM_AVERAGE_POLARIZABILITY>
33.91081592735786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
2.330986117666667

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.380009829601639

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5985183805213077

> <JCHEM_PKA_STRONGEST_BASIC>
-4.114679334206395

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
86.854

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$