Mrv0541 05041411162D          

 25 27  0  0  1  0            999 V2000
    0.4929    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    1.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    0.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8785    1.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0535    1.5963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7478    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    0.8818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6342   -1.0343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167    0.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    1.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    2.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    2.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    2.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    1.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -0.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    1.8738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    2.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    2.4193    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
  7  6  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
  9  7  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  2  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
  5 23  1  1  0  0  0
  6 24  1  1  0  0  0
  7 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02894

> <DATABASE_NAME>
drugbank

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

> <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+/m1/s1

> <INCHI_KEY>
GGOAQSGCBDRTHT-JAKMQLQISA-N

> <FORMULA>
C9H15NO10S2

> <MOLECULAR_WEIGHT>
361.346

> <EXACT_MASS>
361.013737085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.182885337660457e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.880492514636984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
149.68

> <JCHEM_REFRACTIVITY>
66.30780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02894

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02924

> <DRUG_GROUPS>
experimental

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

$$$$