6429136
  -OEChem-04232404202D

 39 40  0     1  0  0  0  0  0999 V2000
    5.1881    0.9983    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1408   -0.3017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1931   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -0.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384   -0.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538   -0.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    1.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    1.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1833    0.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    0.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8489   -1.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    2.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314    2.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031    2.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    2.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    1.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -1.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    1.8733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -1.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109   -2.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430   -1.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -0.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -2.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -2.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    1.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  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 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6429136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABAAAAACAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-3a,6-dimethyl-2,3,4,7-tetrahydro-1H-azulene

> <PUBCHEM_IUPAC_CAS_NAME>
3a,6-dimethyl-1-propan-2-yl-2,3,4,7-tetrahydro-1H-azulene

> <PUBCHEM_IUPAC_NAME_MARKUP>
3<I>a</I>,6-dimethyl-1-propan-2-yl-2,3,4,7-tetrahydro-1<I>H</I>-azulene

> <PUBCHEM_IUPAC_NAME>
3a,6-dimethyl-1-propan-2-yl-2,3,4,7-tetrahydro-1H-azulene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3a,6-dimethyl-1-propan-2-yl-2,3,4,7-tetrahydro-1H-azulene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-3a,6-dimethyl-2,3,4,7-tetrahydro-1H-azulene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h6-7,11,13H,5,8-10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BHBPAHCSCDYJBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2(CCC(C2=CC1)C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC2(CCC(C2=CC1)C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1  8  3
2  6  3

$$$$