Mrv1652302241718332D          

 45 48  0  0  1  0            999 V2000
   -2.7625   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -0.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    0.0343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2018    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.0343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3768   -0.6802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2018   -0.6802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7539   -1.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -0.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    0.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    1.2829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    1.9503    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3145   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050   -1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9600   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   -0.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2657    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907    0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0907   -0.5612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2657   -0.5612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7136   -1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427   -1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3964   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101   -0.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8163   -1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2213   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086    0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2935    1.4019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7784    2.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260    1.8868    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.1530   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    2.6178    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
  2 10  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 24 32  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 29 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  3  21  -1  43  -1  45   2
M  END
> <DATABASE_ID>
DBSALT002319

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].CC1(C)O[C@@H]2CO[C@@]3(COS([NH-])(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1.CC1(C)O[C@@H]2CO[C@@]3(COS([NH-])(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/2C12H20NO8S.Ca/c2*1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12;/h2*7-9H,5-6H2,1-4H3,(H-,13,14,15);/q2*-1;+2/t2*7-,8-,9+,12+;/m11./s1

> <INCHI_KEY>
VNRLRDKZOMPUAG-RZTSBURASA-N

> <FORMULA>
C24H40CaN2O16S2

> <MOLECULAR_WEIGHT>
716.78

> <EXACT_MASS>
716.1445165

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
31.876986126657204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((1R,2S,6S,9R)-6-{[(azanidylsulfonyl)oxy]methyl}-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane)

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
0.12695973433333307

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.087057933607165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.723039569510656

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000001

> <JCHEM_REFRACTIVITY>
71.50200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis((1R,2S,6S,9R)-6-{[(azanidylsulfonyl)oxy]methyl}-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002319

> <NAME>
Topiramate calcium

> <DRUG_DRUGBANK_ID>
DB00273

> <DRUG_NAME>
Topiramate

> <CAS_NUMBER>
1246279-00-4

> <UNII>
P956SY6RA6

$$$$