6557
  -OEChem-11232513102D

 13 12  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
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    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
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  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>
6557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
51.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADACAAAACAAAAAACAAiBCAAAAAAAgAAAIAAAAAAgIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isoprene

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbuta-1,3-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylbuta-1,3-diene

> <PUBCHEM_IUPAC_NAME>
2-methylbuta-1,3-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbuta-1,3-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isoprene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RRHGJUQNOFWUDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
68.062600255

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8

> <PUBCHEM_MOLECULAR_WEIGHT>
68.12

> <PUBCHEM_SMILES>
CC(=C)C=C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=C)C=C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
68.062600255

> <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>
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

$$$$
