21606187
 OpenBabel05082101102D

 25 26  0  0  1  0  0  0  0  0999 V2000
    5.5443   -1.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  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  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21606187

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAGgAAAAAADBSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgABAIAIQACEAAEgAAIIAOAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,6-dimethyl-2,4,5,7a-tetrahydrobenzofuran

>  <PUBCHEM_IUPAC_CAS_NAME>
3,6-dimethyl-2,4,5,7a-tetrahydrobenzofuran

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,6-dimethyl-2,4,5,7<I>a</I>-tetrahydro-1-benzofuran

>  <PUBCHEM_IUPAC_NAME>
3,6-dimethyl-2,4,5,7a-tetrahydro-1-benzofuran

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,6-dimethyl-2,4,5,7a-tetrahydro-1-benzofuran

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6-dimethyl-2,4,5,7a-tetrahydrobenzofuran

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,10H,3-4,6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NDGVBBGSPLJJRM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(=C(CO2)C)CC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2C(=C(CO2)C)CC1

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <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>
1

>  <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>
2  8  3

$$$$
