68253
  -OEChem-05072411372D

 33 34  0     0  0  0  0  0  0999 V2000
    5.7204    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881    0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4077    0.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225    1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374   -1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7601   -0.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546    0.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234    1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6776    1.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -1.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    1.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -2.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -1.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260    1.9634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    2.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    2.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  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 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  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 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
188

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABgAAAADBAAAAGAAAAAAADQCAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-4,8-dimethyl-azulene

> <PUBCHEM_IUPAC_CAS_NAME>
4,8-dimethyl-2-propan-2-ylazulene

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,8-dimethyl-2-propan-2-ylazulene

> <PUBCHEM_IUPAC_NAME>
4,8-dimethyl-2-propan-2-ylazulene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,8-dimethyl-2-propan-2-yl-azulene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-4,8-dimethyl-azulene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18/c1-10(2)13-8-14-11(3)6-5-7-12(4)15(14)9-13/h5-10H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
APVKGMMYGFJZHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
198.140850574

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18

> <PUBCHEM_MOLECULAR_WEIGHT>
198.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=C(C=C2C(=CC=C1)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=C(C=C2C(=CC=C1)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.140850574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  5  8
1  6  8
11  15  8
12  15  8
3  6  8
3  7  8
4  5  8
4  8  8
7  11  8
8  12  8

$$$$