Mrv1909 12091920042D          

 26 28  0  0  0  0            999 V2000
   -1.5944    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7913    0.4776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0337    0.4776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3395    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    0.7552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4462   -0.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7216   -2.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -1.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0337   -0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    1.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    1.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -1.4855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  6  0  0  0
 11  5  1  1  0  0  0
 12  6  1  6  0  0  0
  9 12  1  0  0  0  0
 14  5  1  0  0  0  0
 17  4  1  0  0  0  0
 12 17  1  0  0  0  0
 18  6  1  0  0  0  0
  7 19  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 12 22  1  0  0  0  0
 23 13  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  2  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  1  0  0  0
  8 25  1  1  0  0  0
  9 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02909

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])O[C@@](C)(CO)O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO9S/c1-10(2)21-9-8-7(19-11(3,5-14)20-8)4-17-12(9,22-10)6-18-23(13,15)16/h7-9,14H,4-6H2,1-3H3,(H2,13,15,16)/t7-,8-,9+,11+,12+/m1/s1

> <INCHI_KEY>
RWNDWLAEFHRSEG-FBHFSLSBSA-N

> <FORMULA>
C12H21NO9S

> <MOLECULAR_WEIGHT>
355.36

> <EXACT_MASS>
355.093702434

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.093656980056636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.5768980333333333

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.601750399150633

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.085728224820148

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4109759935934485

> <JCHEM_POLAR_SURFACE_AREA>
135.77

> <JCHEM_REFRACTIVITY>
73.68010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+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>
DBMET02909

> <NAME>
10-hydroxy topiramate

> <UNII>
S8RVF7MS5R

$$$$