Mrv0541 02231216322D          

 22 24  0  0  1  0            999 V2000
    0.4929    0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8785   -0.6246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4306   -0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.3470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912   -0.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.3391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8785   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1561   -2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -2.5877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -3.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -3.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 11  1  1  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02894

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)O[C@H]2[C@H]3OS(=O)(=O)O[C@H]3CO[C@@]2(COS(N)(=O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7-,9-/m0/s1

> <INCHI_KEY>
InChIKey=GGOAQSGCBDRTHT-AZRUVXNYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.72535226479642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
361.013737085

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO10S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,6S,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.6239413220000003

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
361.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.087057923717964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9677985226908015

> <JCHEM_POLAR_SURFACE_AREA>
149.67999999999998

> <JCHEM_REFRACTIVITY>
66.30780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,6S,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4$l^{6}-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester

$$$$