Mrv1909 12102021312D          

 15 14  0  0  0  0            999 V2000
   -0.3757   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757   -1.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    1.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913   -1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -1.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    1.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16005

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16005

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triacetin

> <SYNONYMS>
1,2,3-Propanetriol triacetate; Glyceryl triacetate; Triacetin; Triacetina; Triacetine; Triacetinum

$$$$