119674
 OpenBabel05082101102D

 31 33  0  0  1  0  0  0  0  0999 V2000
    5.7123   -1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.5430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0274   -0.4081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5274    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.7752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0274   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.9841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6498    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    1.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -0.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    1.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9570    0.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5378   -1.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416    1.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9368   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122   -2.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -1.3167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.1378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  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 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
119674

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
241

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAA0QAAAAAAAAGgBAAAAGgAAAAAADRSwmAMyCIAABACAAiBCAAACAAAgAAAIiAAACIgYJiKAMRiiMAAlwAEMqAeAwPAOgAAAAAAQAAAAAAAAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxin

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethyl-4,4<I>a</I>,5,9<I>b</I>-tetrahydroindeno[1,2-d][1,3]dioxine

>  <PUBCHEM_IUPAC_NAME>
2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O2/c1-8-12-7-10-5-3-4-6-11(10)13(12)15-9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SHWFPOIJJLMZKA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
204.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC3=CC=CC=C3C2OC(O1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2CC3=CC=CC=C3C2OC(O1)C

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
4  1  3
11  14  8
12  15  8
14  15  8
3  5  3
6  10  3
7  11  8
7  8  8
8  12  8
9  13  3

$$$$
