Mrv1909 12091918472D          

 22 23  0  0  0  0            999 V2000
   -3.1396    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2570    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5425   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5265    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1396   -0.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -1.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -0.3454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  1  0  0  0
 15  3  1  0  0  0  0
  9 15  1  0  0  0  0
 16  4  1  0  0  0  0
  5 17  1  0  0  0  0
 17  8  1  0  0  0  0
  6 18  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
  5 20  1  1  0  0  0
  6 21  1  1  0  0  0
  7 22  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02908

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CO[C@](O)(COS(N)(=O)=O)[C@@]([H])(O)[C@]1([H])OC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO8S/c1-8(2)17-5-3-15-9(12,4-16-19(10,13)14)7(11)6(5)18-8/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9-/m1/s1

> <INCHI_KEY>
VQFMBYSMXMIARD-JAGXHNFQSA-N

> <FORMULA>
C9H17NO8S

> <MOLECULAR_WEIGHT>
299.29

> <EXACT_MASS>
299.067487685

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.360608869703317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3aR,6R,7S,7aS)-6,7-dihydroxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl sulfamate

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.5754648813333334

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.216657667602586

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.15873185882202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9054014974229005

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
60.09500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,6R,7S,7aS)-6,7-dihydroxy-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02908

> <NAME>
2,3-Desisopropylidene Topiramate

> <UNII>
SFN8AL5KYK

$$$$