6505
 OpenBabel05082101102D

 62 61  0  0  0  0  0  0  0  0999 V2000
    8.5622   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710    0.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282    1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448    2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    2.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698    1.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8722   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 41  1  0  0  0  0
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 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 25  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 28  1  0  0  0  0
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 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6505

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
476

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESggAICCAAABAAIAACQCAIAAAAAAAAAAAFAAAABABYAAAQCAAAFIAACAADLJggKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tributyl 2-acetoxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-acetyloxypropane-1,2,3-tricarboxylic acid tributyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
tributyl 2-acetyloxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_NAME>
tributyl 2-acetyloxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tributyl 2-acetyloxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetoxypropane-1,2,3-tricarboxylic acid tributyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QZCLKYGREBVARF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
402.225368

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H34O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
402.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
105

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.225368

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
