5541
  -OEChem-12102016313D

 29 28  0     0  0  0  0  0  0999 V2000
    0.0565   -1.3271    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.0585   -0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    0.9185    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1720   -2.8597   -0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    1.9626    0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522    1.5804   -0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -0.4215   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    0.6111   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    0.2335   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -2.3372    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.7436    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.5525    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -2.7304    1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7487   -0.0931    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1161    2.2254    1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -0.9842   -1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1507    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.3255   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.5004   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    0.9537   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -3.5417    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -3.0832    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -1.8782    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -0.6332   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -0.7907    1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904    0.5556    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488    2.9721    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    1.4801    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.7299    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  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 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
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16005

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

> <INCHI_KEY>
URAYPUMNDPQOKB-UHFFFAOYSA-N

> <FORMULA>
C9H14O6

> <MOLECULAR_WEIGHT>
218.205

> <EXACT_MASS>
218.079038171

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.125991795839802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(acetyloxy)propan-2-yl acetate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.5156377916666666

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.526940023025307

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
47.970600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-arginine; L-aspartic acid

> <JCHEM_VEBER_RULE>
0

$$$$