12306047
  DSViewer          3D                             0

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.6523   -0.2829   -0.8371 C   0  0  1  0  0  0  0  0  0  1
    2.6916   -1.0486    0.1900 C   0  0  1  0  0  0  0  0  0  2
    3.7047    1.2305   -0.4161 C   0  0  2  0  0  0  0  0  0  3
    4.4274    1.3515    0.9304 C   0  0  0  0  0  0  0  0  0  4
    1.2822   -0.4287   -0.0129 C   0  0  0  0  0  0  0  0  0  5
    2.4797   -2.6177   -0.0118 C   0  0  0  0  0  0  0  0  0  6
    2.3373    1.8299   -0.2256 C   0  0  0  0  0  0  0  0  0  7
    5.0764   -0.8071   -0.8493 C   0  0  0  0  0  0  0  0  0  8
    5.9008    0.9437    0.7448 C   0  0  0  0  0  0  0  0  0  9
    1.2547    1.0784   -0.0144 C   0  0  0  0  0  0  0  0  0 10
    6.0762   -0.2778   -0.1355 C   0  0  0  0  0  0  0  0  0 11
    1.9201   -2.9076   -1.4225 C   0  0  0  0  0  0  0  0  0 12
    3.7486   -3.4777    0.2060 C   0  0  0  0  0  0  0  0  0 13
    2.1959    3.3233   -0.2201 C   0  0  0  0  0  0  0  0  0 14
    7.4399   -0.8920   -0.2482 C   0  0  0  0  0  0  0  0  0 15
    3.2095   -0.4050   -1.8334 H   0  0  0  0  0  0  0  0  0 16
    3.0543   -0.8894    1.2094 H   0  0  0  0  0  0  0  0  0 17
    4.2846    1.8411   -1.1222 H   0  0  0  0  0  0  0  0  0 18
    4.3747    2.3817    1.2824 H   0  0  0  0  0  0  0  0  0 19
    3.9549    0.6933    1.6595 H   0  0  0  0  0  0  0  0  0 20
    0.8921   -0.7770   -0.9692 H   0  0  0  0  0  0  0  0  0 21
    0.6373   -0.7797    0.7927 H   0  0  0  0  0  0  0  0  0 22
    1.7404   -2.9479    0.7312 H   0  0  0  0  0  0  0  0  0 23
    5.2985   -1.6687   -1.4790 H   0  0  0  0  0  0  0  0  0 24
    6.4363    1.7775    0.2909 H   0  0  0  0  0  0  0  0  0 25
    6.3265    0.7282    1.7249 H   0  0  0  0  0  0  0  0  0 26
    0.3036    1.5793    0.1658 H   0  0  0  0  0  0  0  0  0 27
    1.7809   -3.9816   -1.5451 H   0  0  0  0  0  0  0  0  0 28
    2.6214   -2.5445   -2.1738 H   0  0  0  0  0  0  0  0  0 29
    0.9626   -2.4013   -1.5451 H   0  0  0  0  0  0  0  0  0 30
    3.5075   -4.5288    0.0474 H   0  0  0  0  0  0  0  0  0 31
    4.1121   -3.3386    1.2242 H   0  0  0  0  0  0  0  0  0 32
    4.5209   -3.1721   -0.4999 H   0  0  0  0  0  0  0  0  0 33
    1.1493    3.5891   -0.0724 H   0  0  0  0  0  0  0  0  0 34
    2.5413    3.7251   -1.1727 H   0  0  0  0  0  0  0  0  0 35
    2.7943    3.7424    0.5889 H   0  0  0  0  0  0  0  0  0 36
    8.1371   -0.3497    0.3904 H   0  0  0  0  0  0  0  0  0 37
    7.7787   -0.8385   -1.2828 H   0  0  0  0  0  0  0  0  0 38
    7.3963   -1.9349    0.0659 H   0  0  0  0  0  0  0  0  0 39
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  8  1  0  0  0
  1 16  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 18  1  0  0  0
  4  9  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5 10  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 23  1  0  0  0
  7 10  2  0  0  0
  7 14  1  0  0  0
  8 11  2  0  0  0
  8 24  1  0  0  0
  9 11  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 11 15  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12306047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
293

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAGAAAAAAADQCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_NAME>
(1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMAYBMKBYCGXDH-ZNMIVQPWSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
204.188

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.351

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CC1)C(=CCC2C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  16  6
2  6  6
3  18  6

$$$$
