656894
  -OEChem-03072012143D

 33 33  0     1  0  0  0  0  0999 V2000
    1.8846   -1.2925    0.7179 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.7016    0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -1.6858   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    0.6249    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -2.8298   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    3.3894   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616   -0.9356   -0.5015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2269    0.5318   -0.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8008   -1.5416    0.1237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9427    1.3020   -0.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4135   -0.6454   -0.1563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0128    2.7588    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -0.0384    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.3124    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1432   -0.0271   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -1.0188   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.9718   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.6768    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    1.2708   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -0.6823   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.8527    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    3.2893   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    0.9441    0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -2.6123   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807    0.0938    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -3.1880   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463    0.4615    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752   -0.3067    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367   -1.2778    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    0.4423   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774   -1.0297   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    0.5730   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    2.8999    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01862

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1

> <INCHI_KEY>
BPHPUYQFMNQIOC-NXRLNHOXSA-N

> <FORMULA>
C9H18O5S

> <MOLECULAR_WEIGHT>
238.301

> <EXACT_MASS>
238.087494376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.200875840686085e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
23.790076308629757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(propan-2-ylsulfanyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.012594453

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.36209914952455

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.480838630779955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9797530145636086

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
56.0606

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
0

$$$$