7845
  -OEChem-11232502442D

 10  9  0     0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    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   -0.2500    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
    3.7321    0.8700    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
    1.4631   -0.0600    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
    5.1350    0.0600    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  5  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
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
21

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAAAAAAAAACAACBCAAAAAAAAAAAIAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
buta-1,3-diene

> <PUBCHEM_IUPAC_CAS_NAME>
buta-1,3-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
buta-1,3-diene

> <PUBCHEM_IUPAC_NAME>
buta-1,3-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
buta-1,3-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
buta-1,3-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
KAKZBPTYRLMSJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
54.0469501914

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6

> <PUBCHEM_MOLECULAR_WEIGHT>
54.09

> <PUBCHEM_SMILES>
C=CC=C

> <PUBCHEM_CONNECTIVITY_SMILES>
C=CC=C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
54.0469501914

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$
