TSA
  Mrv0541 02241214142D          

 19 20  0  0  0  0            999 V2000
    0.4307    0.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4765   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9818   -0.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    0.5583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5586    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -0.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5056    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928    1.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -0.5788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -0.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 19  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08648

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C=C[C@]2(C[C@]([H])(O[C@]1([H])C2)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1

> <INCHI_KEY>
InChIKey=KRZHNRULRHECRF-JQCUSGDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.428470051103083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.3619323086666671

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MASS>
228.1987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.071133734943404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3138767037624945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3135176052690554

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
51.190000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID

$$$$