12198
  -OEChem-04252416423D

 23 22  0     1  0  0  0  0  0999 V2000
   -1.2679   -0.2171    0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -0.0992   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237    0.5423    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.4928    0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806    1.0039    0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7911    0.9993    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.1097   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.3600    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.2348    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -1.8114    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -1.4256   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    1.8478    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    1.9378    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8800    0.8761    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    1.2749   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    1.9490   -1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    0.1924   -1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934   -2.3608    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -2.2147   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -1.9197   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -1.2900   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -2.3313   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -1.5264   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003502

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(COC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3

> <INCHI_KEY>
MLHOXUWWKVQEJB-UHFFFAOYSA-N

> <FORMULA>
C7H12O4

> <MOLECULAR_WEIGHT>
160.169

> <EXACT_MASS>
160.073558866

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.161402417269176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(acetyloxy)propan-2-yl acetate

> <JCHEM_LOGP>
0.09014676466666678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7022547808313755

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
37.275400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
propylene glycol diacetate

> <JCHEM_VEBER_RULE>
0

$$$$