5352491
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    5.9641   -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
    6.4641   -0.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.1270    0.0000 C   0  0  3  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
    8.1962   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3730    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
    9.9282   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1270    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
    6.9025   -0.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -0.5654    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
    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
    4.5981    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4607    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182   -0.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    0.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7470    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 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
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352491

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
152

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABACIAChSgAAAAAAgAAAICAAAAEgABAIAIQACEAAEwAAIIYOAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3-butyloxiran-2-yl)prop-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3-butyl-2-oxiranyl)-2-propenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(3-butyloxiran-2-yl)prop-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-3-(3-butyloxiran-2-yl)prop-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(3-butyloxiran-2-yl)prop-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3-butyloxiran-2-yl)acrolein

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3/b6-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
JQNFKXWEJORMGJ-GQCTYLIASA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
154.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1C(O1)C=CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1C(O1)/C=C/C=O

>  <PUBCHEM_CACTVS_TPSA>
29.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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  7  3

$$$$
