19876973
 OpenBabel05082101102D

 21 21  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
    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
    7.8862   -0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    0.4099    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 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19876973

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABAAIAAgQgAIAAAAAAAAAAAFAAAAAABYAAAQCAAAEIAAAAAGIyACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-butyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3-butyl-2-oxiranecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-butyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
3-butyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-butyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-butyloxirane-2-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O2/c1-2-3-4-6-7(5-8)9-6/h5-7H,2-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JSGLRFSEKUNPRD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
128.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1C(O1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1C(O1)C=O

>  <PUBCHEM_CACTVS_TPSA>
29.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
