6050
 OpenBabel05082101102D

 47 46  0  0  0  0  0  0  0  0999 V2000
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6050

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
304

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABAAAAACAAAFAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-di(butanoyloxy)propyl butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid 2,3-bis(1-oxobutoxy)propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-di(butanoyloxy)propyl butanoate

>  <PUBCHEM_IUPAC_NAME>
2,3-di(butanoyloxy)propyl butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-di(butanoyloxy)propyl butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid 2,3-dibutyryloxypropyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UYXTWWCETRIEDR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
302.172939

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC

>  <PUBCHEM_CACTVS_TPSA>
78.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.172939

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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

$$$$
