68316
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.8090   -1.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677    1.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    0.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -0.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    0.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269    1.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630    1.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4258    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598    2.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -0.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -0.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68316

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADACgmAIyBIAABECIAihSgAACCAAkIAAIiAEGCMgMJhIENQqCGSCkwBEIKYOISAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methylpent-3-enyl)furan

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methylpent-3-enyl)furan

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methylpent-3-enyl)furan

>  <PUBCHEM_IUPAC_NAME>
3-(4-methylpent-3-enyl)furan

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylpent-3-enyl)furan

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methylpent-3-enyl)furan

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XNGKCOFXDHYSGR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1=COC=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC1=COC=C1)C

>  <PUBCHEM_CACTVS_TPSA>
13.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  8  8
4  7  8
4  8  8
7  11  8

$$$$
