29977351
  -OEChem-12091913473D

 36 37  0     1  0  0  0  0  0999 V2000
    4.2549   -0.1262    0.5321 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    1.0102    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -1.2634    0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -1.1491   -0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    2.4467   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8322    0.6075   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -0.2208   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    1.2205    0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -0.6834    1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338   -1.1944   -0.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    0.6299   -0.7838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1705   -0.8707   -0.9261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7517    1.0448   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4716    0.2549   -0.5423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5819   -0.1787    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -1.6078   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    0.5430    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.0475    2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148   -0.5106    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    1.1357   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -1.1278   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    0.8776    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9951   -2.6763   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -1.5013   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.2601    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.6037    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.2589    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210   -0.8420    2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.9022    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904   -0.6457   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012    0.2996    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558   -1.4408    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    2.8906    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.3903   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -2.1964   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467   -0.9100   -1.3495 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 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 17  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02908

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VQFMBYSMXMIARD-JAGXHNFQSA-N/SDF?record_type=3d

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

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

> <INCHI_KEY>
VQFMBYSMXMIARD-JAGXHNFQSA-N

> <FORMULA>
C9H17NO8S

> <MOLECULAR_WEIGHT>
299.29

> <EXACT_MASS>
299.067487685

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.360608869703317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.5754648813333334

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.216657667602586

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.15873185882202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9054014974229005

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
60.09500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,6R,7S,7aS)-6,7-dihydroxy-2,2-dimethyl-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

$$$$