62204
 OpenBabel05082101102D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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
    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
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.2869    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
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62204

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
42

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAAAAAICAAAAAAIAAAAAQAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-penta-1,3-diene

>  <PUBCHEM_IUPAC_CAS_NAME>
(3E)-penta-1,3-diene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-penta-1,3-diene

>  <PUBCHEM_IUPAC_NAME>
(3E)-penta-1,3-diene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-penta-1,3-diene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-penta-1,3-diene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
PMJHHCWVYXUKFD-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
68.0626

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8

>  <PUBCHEM_MOLECULAR_WEIGHT>
68.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=C

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

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
68.0626

>  <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

$$$$
