13694693
 OpenBabel05082101102D

 24 24  0  0  1  0  0  0  0  0999 V2000
    4.2320   -0.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5981    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -0.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   -0.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13694693

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABAAIAAgQgAIAAAAAAAAAAAFAAAAAABYAAAQCAAAEIAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-pentyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3-pentyl-2-oxiranecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-pentyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
3-pentyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-pentyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O2/c1-2-3-4-5-7-8(6-9)10-7/h6-8H,2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YWFUECKBUFORTA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
142.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(O1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C(O1)C=O

>  <PUBCHEM_CACTVS_TPSA>
29.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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
4  8  3

$$$$
