521302
  DSViewer          3D                             0

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.5829   -0.1980    0.2522 C   0  0  3  0  0  0  0  0  0  1
    4.8539    1.0514    1.1644 C   0  0  0  0  0  0  0  0  0  2
    3.1133    0.1183    0.2354 C   0  0  3  0  0  0  0  0  0  3
    4.3034    2.1717    0.1841 C   0  0  3  0  0  0  0  0  0  4
    2.9569    1.5521   -0.3428 C   0  0  0  0  0  0  0  0  0  5
    4.6055   -1.6277    0.8562 C   0  0  0  0  0  0  0  0  0  6
    2.5083   -1.0703   -0.4496 C   0  0  3  0  0  0  0  0  0  7
    5.2248   -0.1636   -1.2009 C   0  0  0  0  0  0  0  0  0  8
    3.1089   -2.1471    0.5273 C   0  0  0  0  0  0  0  0  0  9
    5.2012    2.3582   -1.0833 C   0  0  0  0  0  0  0  0  0 10
    5.1986    1.1117   -2.0241 C   0  0  0  0  0  0  0  0  0 11
    5.9043    1.7100    2.0755 C   0  0  0  0  0  0  0  0  0 12
    6.3629    0.6754    0.9788 C   0  0  0  0  0  0  0  0  0 13
    0.9720   -1.0798   -0.5096 C   0  0  0  0  0  0  0  0  0 14
    5.6823   -1.2828   -1.7791 C   0  0  0  0  0  0  0  0  0 15
    2.7751    0.1315    1.2816 H   0  0  0  0  0  0  0  0  0 16
    4.1926    3.1393    0.6924 H   0  0  0  0  0  0  0  0  0 17
    2.9049    1.5513   -1.4315 H   0  0  0  0  0  0  0  0  0 18
    2.0842    2.0642    0.0627 H   0  0  0  0  0  0  0  0  0 19
    5.3574   -2.2512    0.3726 H   0  0  0  0  0  0  0  0  0 20
    4.7899   -1.6021    1.9302 H   0  0  0  0  0  0  0  0  0 21
    2.9211   -1.1570   -1.4560 H   0  0  0  0  0  0  0  0  0 22
    3.1400   -3.1249    0.0467 H   0  0  0  0  0  0  0  0  0 23
    2.5160   -2.2090    1.4399 H   0  0  0  0  0  0  0  0  0 24
    4.8345    3.2174   -1.6449 H   0  0  0  0  0  0  0  0  0 25
    6.2248    2.5457   -0.7588 H   0  0  0  0  0  0  0  0  0 26
    6.0781    1.1437   -2.6671 H   0  0  0  0  0  0  0  0  0 27
    4.2982    1.1257   -2.6383 H   0  0  0  0  0  0  0  0  0 28
    6.9845    1.3858    1.5237 H   0  0  0  0  0  0  0  0  0 29
    6.6182    0.7077   -0.0804 H   0  0  0  0  0  0  0  0  0 30
    6.5375   -0.3293    1.3638 H   0  0  0  0  0  0  0  0  0 31
    5.5069    2.6439    2.4730 H   0  0  0  0  0  0  0  0  0 32
    6.8072    1.9156    1.5003 H   0  0  0  0  0  0  0  0  0 33
    6.1441    1.0379    2.8994 H   0  0  0  0  0  0  0  0  0 34
    0.6335   -1.9793   -1.0237 H   0  0  0  0  0  0  0  0  0 35
    0.6235   -0.1999   -1.0504 H   0  0  0  0  0  0  0  0  0 36
    0.5683   -1.0670    0.5028 H   0  0  0  0  0  0  0  0  0 37
    5.6169   -2.2345   -1.2519 H   0  0  0  0  0  0  0  0  0 38
    6.1197   -1.2412   -2.7766 H   0  0  0  0  0  0  0  0  0 39
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  4  1  0  0  0
  2 12  1  0  0  0
  2 13  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 17  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6  9  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  9  1  0  0  0
  7 14  1  0  0  0
  7 22  1  0  0  0
  8 11  1  0  0  0
  8 15  2  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAYAADAAAAAGAAAAAAADwCAAAACAAAAAACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAAAAAgAAAAAEAgMAPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
SLTLKLCDQWGISZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
204.188

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.351

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC23C1CC(C2(C)C)CCC3=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC23C1CC(C2(C)C)CCC3=C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  2  3
4  2  3
3  5  3
7  14  3

$$$$
