31264
  -OEChem-10051722033D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7933    1.1139   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -1.2440   -0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    0.1301   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -0.1285    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.2289    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -1.1003    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407   -0.2619   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    2.5042   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -2.2423   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.1345    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869    1.2864    1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8199   -1.1519    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -0.2583   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756    0.5744    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.2033    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.4699   -1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852    2.6361    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607    3.3778    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -2.1744    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -2.2114   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -3.2105    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09117

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1OC(C)OC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

> <INCHI_KEY>
SQYNKIJPMDEDEG-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.126009546744711e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
14.150803163627053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trimethyl-1,3,5-trioxane

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.8779749530000001

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0316438199655655

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
32.085899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$