Mrv1909 07152216212D          

 19 18  0  0  0  0            999 V2000
    1.0648   -0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -0.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    1.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066   -0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    2.8988    0.0000 C   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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16827

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

> <INCHI_KEY>
DOOTYTYQINUNNV-UHFFFAOYSA-N

> <FORMULA>
C12H20O7

> <MOLECULAR_WEIGHT>
276.285

> <EXACT_MASS>
276.120902984

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5171284334024115e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.639742264367086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.18541857999999972

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.68953824530732

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818970937517243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190181588347825

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
64.17700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]difluoromethyl}-6-fluoro-2-methylindazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16827

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Triethyl citrate

> <SYNONYMS>
Citric acid ethyl ester; Citric acid triethyl ester

$$$$