10626041
  -OEChem-12091915243D

 36 37  0     1  0  0  0  0  0999 V2000
    3.6541   -0.0648    0.1014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    0.9618    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.7380   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938   -0.3160   -1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -2.1918    1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -3.2616   -0.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919    0.2205   -0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.8326    1.1806 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -1.4992    0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    0.3931   -1.2984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.0542    0.9075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2765    0.3076    0.0035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0222   -1.3688    0.8785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7076    2.0913   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.8855   -0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0631   -0.0479    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -1.6940   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520    3.2340    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    2.4966   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    0.3629    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -1.4190    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.3270   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.1069    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    0.5541    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -2.2883   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.0407   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    3.5176    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    2.9370    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    4.1115    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796    2.7709   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    3.3339   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280    1.6654   -2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -3.1042    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4832   -3.5398   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.1941   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490    1.3960   -1.5236 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 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  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
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  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>
DBMET02911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12OC(C)(C)O[C@]1(COS(N)(=O)=O)OC[C@@]([H])(O)[C@@]2([H])O

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

> <INCHI_KEY>
CKFVNUZYZFRVCR-JAKMQLQISA-N

> <FORMULA>
C9H17NO8S

> <MOLECULAR_WEIGHT>
299.29

> <EXACT_MASS>
299.067487685

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.037228257568415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.5754648813333334

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.823820403134468

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.079004013880166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5274886563483316

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
60.09500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+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

$$$$