138394132
  -OEChem-11232503282D

 39 42  0     1  0  0  0  0  0999 V2000
    5.4772   -1.5025    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9772   -0.6365    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9772   -0.6365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3858    1.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4772    0.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6725    0.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2820    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    0.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4435    2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -0.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    1.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -0.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8489    0.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    0.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    2.7863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -2.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -3.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972   -2.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    2.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    3.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -0.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    0.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -0.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -1.4885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  6  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  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>
138394132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGAAAAYMAAAAwAAAABgAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,6R,7R,8S)-8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.02,4.03,7]decane

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,6R,7R,8S)-1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,6<I>R</I>,7<I>R</I>,8<I>S</I>)-1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.0<SUP>2,4</SUP>.0<SUP>3,7</SUP>]decane

> <PUBCHEM_IUPAC_NAME>
(1S,4S,6R,7R,8S)-1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,6R,7R,8S)-1,2-dimethyl-8-propan-2-yl-tetracyclo[4.4.0.02,4.03,7]decane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,6R,7R,8S)-8-isopropyl-1,2-dimethyl-tetracyclo[4.4.0.02,4.03,7]decane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10+,11-,12+,13?,14-,15?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XBWACJDEQIZTPR-VMTXFGJYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_SMILES>
CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1C4C2([C@H]4C3)C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)C1CCC2(C3C1C4C2(C4C3)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>
5

> <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  10  3
2  3  3
4  12  6
5  18  5
6  19  5
8  13  6

$$$$
