Mrv1652303102017002D          

 30 33  0  0  0  0            999 V2000
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   -1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 O   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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096252

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC1=CC2=C3C(O1)=CC(=O)C=C3OC(=C2O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O11S/c19-6-9-5-10-15-13(27-9)3-8(20)4-14(15)28-17(16(10)23)7-1-11(21)18(12(22)2-7)29-30(24,25)26/h1-5,19,21-23H,6H2,(H,24,25,26)

> <INCHI_KEY>
GKLJHKNETPWJSD-UHFFFAOYSA-N

> <FORMULA>
C18H12O11S

> <MOLECULAR_WEIGHT>
436.34

> <EXACT_MASS>
436.01003238

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
39.756813981741004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-1.5144337244979487

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.064268039361792

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4042781852858157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.072511036890732

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
105.59829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096252

> <GENERIC_NAME>
{2,6-dihydroxy-4-[4-hydroxy-7-(hydroxymethyl)-11-oxo-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5(13),6,9-pentaen-3-yl]phenoxy}dihydroxyoxo-λ⁶-sulfanylium

$$$$