6506
  -OEChem-07152212213D

 39 38  0     0  0  0  0  0  0999 V2000
    0.3720   -0.7968   -1.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.1888    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -0.0379    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953   -1.9436   -0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    1.3644   -1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -1.6843    0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.0478    0.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.0796   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.5745    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -0.6912    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393    1.2668   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -0.5299    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -0.8284    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    3.3514   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -0.9836    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -2.1988   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7107    4.2657    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -0.2862   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -3.0627    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    1.0691    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.3151   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -0.1756    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184   -1.6977    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.1463   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    3.8731   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    3.0513   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860   -1.7991   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -1.3904    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -2.7358   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -1.2712   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    3.7511    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    4.5594    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    5.1670    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    0.1418   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    0.5436    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069   -0.9819   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -3.9857    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219   -2.5464    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234   -3.3234    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16827

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$