95539
 OpenBabel05082101102D

 32 31  0  0  1  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -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
    6.6592    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95539

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAACIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butyl 2-methylpentanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpentanoic acid butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butyl 2-methylpentanoate

>  <PUBCHEM_IUPAC_NAME>
butyl 2-methylpentanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butyl 2-methylpentanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylvaleric acid butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O2/c1-4-6-8-12-10(11)9(3)7-5-2/h9H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FMVUGLMJUHFPSJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
172.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC(=O)C(C)CCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC(=O)C(C)CCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  6  3

$$$$
