Mrv1572004251602332D          

 32 33  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.7145   -0.4125    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
    0.7145    1.2375    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
   -2.5559    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  2  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 28  1  1  0  0  0  0
 28 18  1  0  0  0  0
 29  2  1  0  0  0  0
 29 19  1  0  0  0  0
 30 16  1  0  0  0  0
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 31 10  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
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 32 13  1  0  0  0  0
 32 25  1  0  0  0  0
 32 26  2  0  0  0  0
 32 27  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006307

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC(CC(CS(O)(=O)=O)OC2=C(OC)C=C(CCCS(O)(=O)=O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O10S2/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27)

> <INCHI_KEY>
FOGYNLXERPKEGN-UHFFFAOYSA-N

> <FORMULA>
C20H26O10S2

> <MOLECULAR_WEIGHT>
490.54

> <EXACT_MASS>
490.096739385

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.99697048547828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
1.966131615

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.8615636565570179

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.46613454272621

> <JCHEM_PKA_STRONGEST_BASIC>
-4.429208138444924

> <JCHEM_POLAR_SURFACE_AREA>
156.65999999999997

> <JCHEM_REFRACTIVITY>
115.71849999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
LIGNOSULFONIC ACID

> <CAS>
8062-15-5

$$$$