29982168
  -OEChem-12091915193D

 44 46  0     1  0  0  0  0  0999 V2000
    3.0121    2.4595   -0.1081 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -2.8098   -0.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.2949   -0.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -0.6830    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256   -1.7442   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    0.2260    1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    1.0314    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    2.9029   -1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    2.3271   -1.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    3.5030    0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297    2.6437    1.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -1.4152   -0.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7755   -0.9530   -0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7700   -0.7882    0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9101   -0.6587    1.1880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6808    0.0235    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674   -3.0131   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.8289   -0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2312    0.5473   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -3.6967   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -3.8610    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596    2.3370    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    0.4978   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632   -1.3042   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -1.6906   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -1.5780    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    1.0707    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    0.0476    2.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    1.2893   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832    0.4224   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811   -3.0758   -2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -4.6565   -1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -3.8580   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -3.3709    1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -4.0096    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549   -4.8365    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    2.5857    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    2.7836    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293    0.8476   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3175    0.9292    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6842   -0.5858   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    3.8629   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    2.8011    2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233    1.9918    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02910

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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-VZSYODPGSA-N

> <FORMULA>
C12H21NO9S

> <MOLECULAR_WEIGHT>
355.36

> <EXACT_MASS>
355.093702434

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.978738631771506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,6S,9R,11R)-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

$$$$