441005
  DSViewer          3D                             0

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.4389   -1.1514    0.0250 C   0  0  1  0  0  0  0  0  0  1
    3.7571   -0.4507   -0.3988 C   0  0  1  0  0  0  0  0  0  2
    1.3045   -0.4689   -0.7234 C   0  0  0  0  0  0  0  0  0  3
    3.7103    1.0364   -0.1677 C   0  0  0  0  0  0  0  0  0  4
    2.4601   -2.6828   -0.3082 C   0  0  0  0  0  0  0  0  0  5
    1.2005    0.9959   -0.2456 C   0  0  0  0  0  0  0  0  0  6
    2.5440    1.6950   -0.1038 C   0  0  0  0  0  0  0  0  0  7
    4.9973    1.8075    0.0077 C   0  0  0  0  0  0  0  0  0  8
    4.9720   -1.0455    0.2786 C   0  0  0  0  0  0  0  0  0  9
    6.2431    0.9586   -0.3391 C   0  0  0  0  0  0  0  0  0 10
    6.1330   -0.3937    0.2940 C   0  0  0  0  0  0  0  0  0 11
    1.1286   -3.3110    0.1449 C   0  0  0  0  0  0  0  0  0 12
    2.6290   -2.9394   -1.8266 C   0  0  0  0  0  0  0  0  0 13
    2.5499    3.1797    0.1444 C   0  0  0  0  0  0  0  0  0 14
    7.3416   -1.0358    0.9069 C   0  0  0  0  0  0  0  0  0 15
    2.2887   -1.0305    1.1069 H   0  0  0  0  0  0  0  0  0 16
    3.8966   -0.5747   -1.4789 H   0  0  0  0  0  0  0  0  0 17
    1.5073   -0.4910   -1.7942 H   0  0  0  0  0  0  0  0  0 18
    0.3677   -0.9875   -0.5198 H   0  0  0  0  0  0  0  0  0 19
    3.2840   -3.1660    0.2340 H   0  0  0  0  0  0  0  0  0 20
    0.5999    1.5502   -0.9668 H   0  0  0  0  0  0  0  0  0 21
    0.7046    1.0058    0.7249 H   0  0  0  0  0  0  0  0  0 22
    4.9748    2.6797   -0.6456 H   0  0  0  0  0  0  0  0  0 23
    5.0725    2.1322    1.0455 H   0  0  0  0  0  0  0  0  0 24
    4.8960   -2.0204    0.7602 H   0  0  0  0  0  0  0  0  0 25
    6.3133    0.8460   -1.4210 H   0  0  0  0  0  0  0  0  0 26
    7.1365    1.4598    0.0334 H   0  0  0  0  0  0  0  0  0 27
    1.1332   -4.3770   -0.0826 H   0  0  0  0  0  0  0  0  0 28
    0.3026   -2.8315   -0.3805 H   0  0  0  0  0  0  0  0  0 29
    1.0065   -3.1698    1.2188 H   0  0  0  0  0  0  0  0  0 30
    2.6388   -4.0128   -2.0153 H   0  0  0  0  0  0  0  0  0 31
    3.5678   -2.5026   -2.1672 H   0  0  0  0  0  0  0  0  0 32
    1.7995   -2.4835   -2.3672 H   0  0  0  0  0  0  0  0  0 33
    1.5247    3.5491    0.1656 H   0  0  0  0  0  0  0  0  0 34
    3.0994    3.6797   -0.6532 H   0  0  0  0  0  0  0  0  0 35
    3.0299    3.3867    1.1009 H   0  0  0  0  0  0  0  0  0 36
    8.1924   -0.3591    0.8283 H   0  0  0  0  0  0  0  0  0 37
    7.5664   -1.9639    0.3813 H   0  0  0  0  0  0  0  0  0 38
    7.1456   -1.2518    1.9572 H   0  0  0  0  0  0  0  0  0 39
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  5  1  0  0  0
  1 16  1  0  0  0
  2  4  1  0  0  0
  2  9  1  0  0  0
  2 17  1  0  0  0
  3  6  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  7  2  0  0  0
  4  8  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7 14  1  0  0  0
  8 10  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 11  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 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>
441005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAACAAAAAGAAAAAAADQCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,8aR)-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_NAME>
(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,8aR)-1-isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FUCYIEXQVQJBKY-ZFWWWQNUSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
204.188

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.351

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC(=C2CC1)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)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>
2

> <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  6
2  17  6

$$$$
