524196
  DSViewer          3D                             0

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.4493    1.8662    0.1403 C   0  0  0  0  0  0  0  0  0  1
    5.0904    0.6776    0.3000 C   0  0  3  0  0  0  0  0  0  2
    4.6656    2.9862    0.4061 C   0  0  3  0  0  0  0  0  0  3
    6.3247    1.1575   -0.4525 C   0  0  0  0  0  0  0  0  0  4
    6.2200    2.7691   -0.1493 C   0  0  0  0  0  0  0  0  0  5
    3.8130   -0.1002   -0.4300 C   0  0  0  0  0  0  0  0  0  6
    2.9151    2.5422   -0.5246 C   0  0  0  0  0  0  0  0  0  7
    4.6836    2.3341   -1.8501 C   0  0  0  0  0  0  0  0  0  8
    3.1910    1.8697    1.6096 C   0  0  0  0  0  0  0  0  0  9
    5.3883    0.2738    1.7672 C   0  0  0  0  0  0  0  0  0 10
    2.6875    0.6361   -0.8517 C   0  0  0  0  0  0  0  0  0 11
    3.8184   -1.5951   -0.4577 C   0  0  0  0  0  0  0  0  0 12
    2.3920   -2.1419   -0.5721 C   0  0  0  0  0  0  0  0  0 13
    2.4457   -3.6599   -0.3360 C   0  0  0  0  0  0  0  0  0 14
    1.0233   -4.2410   -0.3843 C   0  0  0  0  0  0  0  0  0 15
    3.3186   -4.3343   -1.4117 C   0  0  0  0  0  0  0  0  0 16
    4.7083    2.9641    1.5011 H   0  0  0  0  0  0  0  0  0 17
    7.2404    0.7266   -0.0475 H   0  0  0  0  0  0  0  0  0 18
    6.2607    0.9398   -1.5186 H   0  0  0  0  0  0  0  0  0 19
    6.3880    3.3443   -1.0597 H   0  0  0  0  0  0  0  0  0 20
    6.9451    3.0667    0.6082 H   0  0  0  0  0  0  0  0  0 21
    2.0921    2.8876    0.1011 H   0  0  0  0  0  0  0  0  0 22
    2.8886    3.0640   -1.4813 H   0  0  0  0  0  0  0  0  0 23
    2.6079    2.7903    1.5872 H   0  0  0  0  0  0  0  0  0 24
    3.7333    1.8066    2.5531 H   0  0  0  0  0  0  0  0  0 25
    2.5219    1.0141    1.5177 H   0  0  0  0  0  0  0  0  0 26
    4.1923    3.2839   -2.0609 H   0  0  0  0  0  0  0  0  0 27
    4.2373    1.5509   -2.4630 H   0  0  0  0  0  0  0  0  0 28
    5.7456    2.4156   -2.0821 H   0  0  0  0  0  0  0  0  0 29
    5.9007   -0.6881    1.7829 H   0  0  0  0  0  0  0  0  0 30
    4.4523    0.1953    2.3202 H   0  0  0  0  0  0  0  0  0 31
    6.0217    1.0299    2.2312 H   0  0  0  0  0  0  0  0  0 32
    1.8001    0.1937   -1.3044 H   0  0  0  0  0  0  0  0  0 33
    4.4009   -1.9345   -1.3142 H   0  0  0  0  0  0  0  0  0 34
    4.2713   -1.9679    0.4610 H   0  0  0  0  0  0  0  0  0 35
    1.7549   -1.6732    0.1778 H   0  0  0  0  0  0  0  0  0 36
    1.9956   -1.9361   -1.5664 H   0  0  0  0  0  0  0  0  0 37
    2.8812   -3.8473    0.6588 H   0  0  0  0  0  0  0  0  0 38
    3.3492   -5.4092   -1.2341 H   0  0  0  0  0  0  0  0  0 39
    4.3299   -3.9300   -1.3657 H   0  0  0  0  0  0  0  0  0 40
    2.8952   -4.1413   -2.3974 H   0  0  0  0  0  0  0  0  0 41
    1.0640   -5.3172   -0.2166 H   0  0  0  0  0  0  0  0  0 42
    0.5821   -4.0425   -1.3611 H   0  0  0  0  0  0  0  0  0 43
    0.4137   -3.7759    0.3905 H   0  0  0  0  0  0  0  0  0 44
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 11  2  0  0  0
  6 12  1  0  0  0
  7 11  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 38  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
524196

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAYAAAAAgAAAABAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopentyl-5,8,8-trimethyl-bicyclo[3.2.1]oct-3-ene

> <PUBCHEM_IUPAC_CAS_NAME>
5,8,8-trimethyl-4-(3-methylbutyl)bicyclo[3.2.1]oct-3-ene

> <PUBCHEM_IUPAC_NAME>
5,8,8-trimethyl-4-(3-methylbutyl)bicyclo[3.2.1]oct-3-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,8,8-trimethyl-4-(3-methylbutyl)bicyclo[3.2.1]oct-3-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isoamyl-5,8,8-trimethyl-bicyclo[3.2.1]oct-3-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28/c1-12(2)6-7-14-9-8-13-10-11-16(14,5)15(13,3)4/h9,12-13H,6-8,10-11H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
BLLLUIMYYWMBGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
220.219

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28

> <PUBCHEM_MOLECULAR_WEIGHT>
220.394

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC1=CCC2CCC1(C2(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC1=CCC2CCC1(C2(C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.219

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3  1  3
2  10  3

$$$$
