Mrv0541 02241221282D          

 21 22  0  0  0  0            999 V2000
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.8875    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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026054

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(C=O)C=C(C=C1)S(=O)(=O)C1=CC(C=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O6S/c15-7-9-5-11(1-3-13(9)17)21(19,20)12-2-4-14(18)10(6-12)8-16/h1-8,17-18H

> <INCHI_KEY>
NRBDZRMCFXNSFF-UHFFFAOYSA-N

> <FORMULA>
C14H10O6S

> <MOLECULAR_WEIGHT>
306.291

> <EXACT_MASS>
306.019808742

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.221364297424742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
3.0459545059999997

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5608687857700625

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.953023778901354

> <JCHEM_PKA_STRONGEST_BASIC>
-6.995611266987626

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
76.72000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Mintlactone

$$$$