11529
  -OEChem-11232513222D

 23 22  0     0  0  0  0  0  0999 V2000
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
79

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
butyl propanoate

> <PUBCHEM_IUPAC_NAME>
butyl propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BTMVHUNTONAYDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
130.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
130.18

> <PUBCHEM_SMILES>
CCCCOC(=O)CC

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCCOC(=O)CC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$
