273
  Mrv0541 02231214342D          

 25 27  0  0  1  0            999 V2000
    7.1521    0.8041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667   -0.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167   -0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    0.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    0.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    1.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8666    1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5796    0.3916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0086    0.3916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5796    1.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2941    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -0.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  6  0  0  0
 12 14  1  0  0  0  0
 12 24  1  1  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 14 25  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2733

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1

> <INCHI_KEY>
KJADKKWYZYXHBB-XBWDGYHZSA-N

> <FORMULA>
C12H21NO8S

> <MOLECULAR_WEIGHT>
339.362

> <EXACT_MASS>
339.098787343

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.42098488706586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-6-yl]methyl sulfamate

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.12695973433333307

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.087057933607165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.723039569510656

> <JCHEM_POLAR_SURFACE_AREA>
115.54

> <JCHEM_REFRACTIVITY>
72.30200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topiramate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2733

> <NAME>
Topiramate

> <CAS>
97240-79-4

> <SYNONYMS>
2,3:4,5-Bis-O-(1-methylethylidene)-beta-D-fructopyranose sulfamate; 2,3:4,5-Di-O-isopropylidene-beta-D-fructopyranose sulfamate; Epitomax; McN-4853; QUDEXY; RWJ-17021; Tipiramate; Tipiramato; Topamax; Topamax Sprinkle; Topiramato; Topiramatum; Topiramic acid; Topomax; TPM; Trokendi XR

> <TYPES>
Organic Compound; Drug; Food Toxin; Anticonvulsant; Anti-Obesity Agent; Neuroprotective Agent; Metabolite; Synthetic Compound

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