447466
 OpenBabel05082101102D

 11 10  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
447466

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
45.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAAAAAICAAAAEAAAAAAAQAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-but-2-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enal

>  <PUBCHEM_IUPAC_NAME>
(E)-but-2-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-but-2-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+

>  <PUBCHEM_IUPAC_INCHIKEY>
MLUCVPSAIODCQM-NSCUHMNNSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
70.041865

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6O

>  <PUBCHEM_MOLECULAR_WEIGHT>
70.09

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
70.041865

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
