29982171
  -OEChem-12091915043D

 44 46  0     1  0  0  0  0  0999 V2000
    3.2541    2.2991   -0.2461 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -2.7150   -0.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    0.5131   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -0.6230    1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.8041   -0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    0.5452    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    0.9340    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354    1.4785   -1.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    2.0989   -1.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.4167   -0.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    2.4097    0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -1.3180   -0.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7773   -0.7480   -0.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7852   -0.7687    0.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8292   -0.4220    1.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5299    0.1757    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -3.0219   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    1.1348    0.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3207    0.5198   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086   -3.7583   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -3.8719    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    0.8990   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    2.6265    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2330   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -1.4323   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -1.3145    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    1.2082    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.2235    2.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    1.3198   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.3531   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -3.1362   -2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -4.6802   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -3.9992   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -3.3425    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -4.0985    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037   -4.8087    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1591    1.3441    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -0.1706   -0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    3.1379    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    3.1011   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.8017    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    1.3192   -1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610    2.6053    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    1.6994    0.8275 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>
DBMET02909

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RWNDWLAEFHRSEG-FBHFSLSBSA-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-FBHFSLSBSA-N

> <FORMULA>
C12H21NO9S

> <MOLECULAR_WEIGHT>
355.36

> <EXACT_MASS>
355.093702434

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.093656980056636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_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

> <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

$$$$