12306048
  DSViewer          3D                             0

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.7290   -0.3312   -0.4490 C   0  0  1  0  0  0  0  0  0  1
    2.5433   -1.1009    0.2480 C   0  0  1  0  0  0  0  0  0  2
    3.7053    1.1201    0.0956 C   0  0  1  0  0  0  0  0  0  3
    4.8090    1.9377   -0.5612 C   0  0  0  0  0  0  0  0  0  4
    1.2372   -0.4173   -0.2442 C   0  0  0  0  0  0  0  0  0  5
    2.3425   -2.6453   -0.0943 C   0  0  0  0  0  0  0  0  0  6
    2.3698    1.7908   -0.0730 C   0  0  0  0  0  0  0  0  0  7
    5.1083   -0.8964   -0.1843 C   0  0  0  0  0  0  0  0  0  8
    6.1770    1.3668   -0.1383 C   0  0  0  0  0  0  0  0  0  9
    1.2470    1.0845   -0.1892 C   0  0  0  0  0  0  0  0  0 10
    6.2075   -0.1465   -0.0662 C   0  0  0  0  0  0  0  0  0 11
    2.1280   -2.8331   -1.6132 C   0  0  0  0  0  0  0  0  0 12
    3.5011   -3.5653    0.3623 C   0  0  0  0  0  0  0  0  0 13
    2.2854    3.2905   -0.0355 C   0  0  0  0  0  0  0  0  0 14
    7.5164   -0.8287    0.2008 C   0  0  0  0  0  0  0  0  0 15
    3.5623   -0.3427   -1.5340 H   0  0  0  0  0  0  0  0  0 16
    2.6698   -0.9951    1.3343 H   0  0  0  0  0  0  0  0  0 17
    3.9008    1.1009    1.1772 H   0  0  0  0  0  0  0  0  0 18
    4.7092    1.8817   -1.6452 H   0  0  0  0  0  0  0  0  0 19
    4.7326    2.9772   -0.2421 H   0  0  0  0  0  0  0  0  0 20
    1.0680   -0.7165   -1.2786 H   0  0  0  0  0  0  0  0  0 21
    0.4148   -0.7729    0.3766 H   0  0  0  0  0  0  0  0  0 22
    1.4389   -2.9852    0.4309 H   0  0  0  0  0  0  0  0  0 23
    5.2103   -1.9770   -0.0843 H   0  0  0  0  0  0  0  0  0 24
    6.9244    1.6923   -0.8618 H   0  0  0  0  0  0  0  0  0 25
    6.4263    1.7636    0.8458 H   0  0  0  0  0  0  0  0  0 26
    0.2975    1.6166   -0.2467 H   0  0  0  0  0  0  0  0  0 27
    1.9922   -3.8920   -1.8333 H   0  0  0  0  0  0  0  0  0 28
    2.9984   -2.4592   -2.1526 H   0  0  0  0  0  0  0  0  0 29
    1.2420   -2.2809   -1.9266 H   0  0  0  0  0  0  0  0  0 30
    3.2772   -4.5960    0.0875 H   0  0  0  0  0  0  0  0  0 31
    3.6167   -3.4952    1.4440 H   0  0  0  0  0  0  0  0  0 32
    4.4262   -3.2533   -0.1225 H   0  0  0  0  0  0  0  0  0 33
    1.2495    3.6002   -0.1733 H   0  0  0  0  0  0  0  0  0 34
    2.8986    3.7095   -0.8334 H   0  0  0  0  0  0  0  0  0 35
    2.6469    3.6513    0.9275 H   0  0  0  0  0  0  0  0  0 36
    8.3082   -0.0828    0.2693 H   0  0  0  0  0  0  0  0  0 37
    7.7387   -1.5202   -0.6120 H   0  0  0  0  0  0  0  0  0 38
    7.4547   -1.3796    1.1393 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>
12306048

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aR,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-KKUMJFAQSA-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  5

$$$$
