87453
 OpenBabel05082101102D

 25 27  0  0  1  0  0  0  0  0999 V2000
    5.7123   -1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.5740    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0274   -0.3771    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5274    1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606    1.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -0.9415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    1.6225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87453

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAYAAAAA0QAAAAAAAAGgBAAAAGgAAAAAADRSgmAMwCIAABACAAiBCAAACAAAgAAAIiAAACIgYJiKAMRigMAAlwAEMqAeAwPAOgAAAAAAQAAAAAAAAACAAAYAADAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O2/c1-2-4-10-8(3-1)5-9-6-12-7-13-11(9)10/h1-4,9,11H,5-7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
CZSXBBWOROMVEW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
176.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2COCOC2C3=CC=CC=C31

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2COCOC2C3=CC=CC=C31

>  <PUBCHEM_CACTVS_TPSA>
18.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  13  8
12  13  8
3  5  3
6  7  8
6  9  8
7  11  8
9  12  8

$$$$
