94648
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    3.3660   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.8030    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
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  3  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94648

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
189

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADFSggAICAAAABACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQACAAAEwAAIgAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane

>  <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LIMXJCIGROLRED-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1C(O1)(C)C)C=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1C(O1)(C)C)C=C

>  <PUBCHEM_CACTVS_TPSA>
12.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  4  3
7  8  1

$$$$
