31245
 OpenBabel05082101102D

 19 18  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 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 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31245

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
50.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAAIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpentanal

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpentanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpentanal

>  <PUBCHEM_IUPAC_NAME>
2-methylpentanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpentanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylvaleraldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FTZILAQGHINQQR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
100.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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  5  3

$$$$
