91497
 OpenBabel05082101102D

 45 47  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.1391    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4783    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -0.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8955    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436   -0.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6819   -0.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0619    0.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519    0.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7905    1.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248    1.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609    1.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    2.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    1.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248   -2.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7905   -1.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519   -1.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -1.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803   -2.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609   -2.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91497

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
357

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAYAAAAA0QAAAAAAAAGCRAAAAGgAAAAAADwCgmAIyAIAABACAAiBCAAACAAAgAAAAiAAACIgIJiKAMRiCMAAkwAEIqAeAwPAPwAACAAAQAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene

>  <PUBCHEM_IUPAC_CAS_NAME>
4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g][2]benzopyran

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene

>  <PUBCHEM_IUPAC_NAME>
4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopent[g]isochromene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ONKNPOPIGWHAQC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.8

>  <PUBCHEM_EXACT_MASS>
258.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
12  14  8
13  15  8
14  15  8
16  19  3
2  7  3
5  12  8
5  6  8
6  13  8

$$$$
