6427068
 OpenBabel05082101102D

 28 28  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  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.1270    0.0000 C   0  0  2  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
    9.0622    0.3730    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
    9.9282   -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
   10.7942    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
    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
    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
    4.5981    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297   -0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267   -0.6019    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
   11.1042   -0.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4842    0.9099    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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6427068

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
163

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICAAAABACIAChSgAAAAAAgAAAICAAAAEgABAIAIQACEAAEwAAIIYOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[(2S,3R)-3-pentyloxiran-2-yl]prop-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[(2S,3R)-3-pentyl-2-oxiranyl]-2-propenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[(2<I>S</I>,3<I>R</I>)-3-pentyloxiran-2-yl]prop-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-3-[(2S,3R)-3-pentyloxiran-2-yl]prop-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[(2S,3R)-3-pentyloxiran-2-yl]prop-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[(2S,3R)-3-amyloxiran-2-yl]acrolein

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
HIOMEXREAUSUBP-NVETZNIKSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
168.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(O1)C=CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H]1[C@@H](O1)/C=C/C=O

>  <PUBCHEM_CACTVS_TPSA>
29.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  5
4  8  5

$$$$
