102714
 OpenBabel05082101102D

 45 47  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9706    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9061   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429    0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    1.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411   -1.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -0.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197    2.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755    2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    2.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    2.3641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -2.2743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -2.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -2.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -2.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    1.9777    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  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  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>
102714

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
344

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAADRAAAAGgAAAAAADwCgmAIyAIAABACAAiBCAAACAAAgAAAAiAAACIgIJiKAMRiCMAAkwAEIqAeAwPAPwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,6,6,9,9-pentamethyl-3,4,7,8-tetrahydro-1H-benzo[g]isochromene

>  <PUBCHEM_IUPAC_CAS_NAME>
4,6,6,9,9-pentamethyl-3,4,7,8-tetrahydro-1H-benzo[g][2]benzopyran

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,6,6,9,9-pentamethyl-3,4,7,8-tetrahydro-1<I>H</I>-benzo[g]isochromene

>  <PUBCHEM_IUPAC_NAME>
4,6,6,9,9-pentamethyl-3,4,7,8-tetrahydro-1H-benzo[g]isochromene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6,6,9,9-pentamethyl-3,4,7,8-tetrahydro-1H-benzo[g]isochromene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,6,6,9,9-pentamethyl-3,4,7,8-tetrahydro-1H-benz[g]isochromene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26O/c1-12-10-19-11-13-8-15-16(9-14(12)13)18(4,5)7-6-17(15,2)3/h8-9,12H,6-7,10-11H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HIEQGQHLWHRFOV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.1

>  <PUBCHEM_EXACT_MASS>
258.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COCC2=CC3=C(C=C12)C(CCC3(C)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COCC2=CC3=C(C=C12)C(CCC3(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>
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>
12  14  8
13  15  8
14  15  8
16  19  3
6  12  8
6  7  8
7  13  8

$$$$
