Mrv1572004221603562D          

 23 24  0  0  1  0            999 V2000
    6.0759   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3316   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288   -0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8894   -1.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0645   -1.3635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5238    0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -0.5840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0636    0.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136    0.3510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4962   -0.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519   -0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -1.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -1.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -0.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.5066    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.6928   -1.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -2.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.1240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  1  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
  6 21  1  6  0  0  0
  7 22  1  6  0  0  0
  8 23  1  1  0  0  0
M  CHG  2  14  -1  20   1
M  END
> <DATABASE_ID>
CHEM017429

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@]12COC(C)(C)O[C@@]1([H])[C@]1([H])OC(C)(C)O[C@@]1(O2)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O7.Na/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);/q;+1/p-1/t6-,7+,8-,12+;/m0./s1

> <INCHI_KEY>
DEWVPZYHFVYXMZ-QCILGFJPSA-M

> <FORMULA>
C12H17NaO7

> <MOLECULAR_WEIGHT>
296.251

> <EXACT_MASS>
296.08719717

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.037693310785986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0²,⁶]dodecane-6-carboxylate

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.1193136689999994

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.053648600970133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7401831511096257

> <JCHEM_POLAR_SURFACE_AREA>
86.28000000000002

> <JCHEM_REFRACTIVITY>
71.55440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0²,⁶]dodecane-6-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dikegulac sodium

> <CAS>
52508-35-7

$$$$