Mrv1909 12091920242D          

 22 23  0  0  0  0            999 V2000
   -2.0130    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    1.1922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5840    1.6047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1303    1.1922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3999    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    0.3672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1427   -2.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    2.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -1.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840   -0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -0.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    0.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -1.6092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    2.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5840    0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    2.0127    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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 15  3  1  0  0  0  0
  9 15  1  0  0  0  0
 16  4  1  0  0  0  0
  7 17  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 18  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>
DBMET02911

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC(C)(C)O[C@]1(COS(N)(=O)=O)OC[C@@]([H])(O)[C@@]2([H])O

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

> <INCHI_KEY>
CKFVNUZYZFRVCR-JAKMQLQISA-N

> <FORMULA>
C9H17NO8S

> <MOLECULAR_WEIGHT>
299.29

> <EXACT_MASS>
299.067487685

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.037228257568415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.5754648813333334

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.823820403134468

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.079004013880166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5274886563483316

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
60.09500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02911

> <NAME>
4,5-Desisopropylidene topiramate

> <UNII>
0KP2WFO28K

$$$$