6429302
  DSViewer          3D                             0

 39 40  0  0  0  0  0  0  0  0999 V2000
    5.0209    0.6815    0.4910 C   0  0  1  0  0  0  0  0  0  1
    4.4504    1.4604   -0.7021 C   0  0  2  0  0  0  0  0  0  2
    3.5478    0.4810    0.9182 C   0  0  1  0  0  0  0  0  0  3
    3.2530    1.8312    0.1848 C   0  0  0  0  0  0  0  0  0  4
    3.9181    0.5420   -1.8592 C   0  0  0  0  0  0  0  0  0  5
    5.8593   -0.6123    0.2245 C   0  0  0  0  0  0  0  0  0  6
    2.8645   -0.5902    0.0939 C   0  0  0  0  0  0  0  0  0  7
    5.7545    1.6181    1.4776 C   0  0  0  0  0  0  0  0  0  8
    3.0159   -0.5551   -1.2458 C   0  0  0  0  0  0  0  0  0  9
    7.2534   -0.2672   -0.3276 C   0  0  0  0  0  0  0  0  0 10
    2.0089   -1.6376    0.7433 C   0  0  0  0  0  0  0  0  0 11
    8.0187   -1.5473   -0.5024 C   0  0  0  0  0  0  0  0  0 12
    9.3513   -1.5524   -0.5022 C   0  0  0  0  0  0  0  0  0 13
   10.0891   -2.8485   -0.6714 C   0  0  0  0  0  0  0  0  0 14
   10.1205   -0.2738   -0.3079 C   0  0  0  0  0  0  0  0  0 15
    5.0646    2.3155   -1.0158 H   0  0  0  0  0  0  0  0  0 16
    3.3653    0.4776    2.0029 H   0  0  0  0  0  0  0  0  0 17
    3.3858    2.7267    0.7918 H   0  0  0  0  0  0  0  0  0 18
    2.2930    1.8791   -0.3293 H   0  0  0  0  0  0  0  0  0 19
    3.3410    1.1391   -2.5652 H   0  0  0  0  0  0  0  0  0 20
    4.7587    0.0791   -2.3761 H   0  0  0  0  0  0  0  0  0 21
    5.9731   -1.1611    1.1594 H   0  0  0  0  0  0  0  0  0 22
    5.3336   -1.2337   -0.5004 H   0  0  0  0  0  0  0  0  0 23
    6.1461    1.0342    2.3105 H   0  0  0  0  0  0  0  0  0 24
    5.0578    2.3666    1.8551 H   0  0  0  0  0  0  0  0  0 25
    6.5776    2.1148    0.9640 H   0  0  0  0  0  0  0  0  0 26
    2.5138   -1.2836   -1.8824 H   0  0  0  0  0  0  0  0  0 27
    7.1549    0.2378   -1.2885 H   0  0  0  0  0  0  0  0  0 28
    7.7771    0.3830    0.3731 H   0  0  0  0  0  0  0  0  0 29
    1.6130   -2.3081   -0.0194 H   0  0  0  0  0  0  0  0  0 30
    1.1832   -1.1583    1.2691 H   0  0  0  0  0  0  0  0  0 31
    2.6082   -2.2086    1.4526 H   0  0  0  0  0  0  0  0  0 32
    7.4772   -2.4844   -0.6311 H   0  0  0  0  0  0  0  0  0 33
   11.1626   -2.6620   -0.6463 H   0  0  0  0  0  0  0  0  0 34
    9.8211   -3.2974   -1.6279 H   0  0  0  0  0  0  0  0  0 35
    9.8199   -3.5286    0.1368 H   0  0  0  0  0  0  0  0  0 36
   11.1896   -0.4840   -0.3390 H   0  0  0  0  0  0  0  0  0 37
    9.8643    0.1618    0.6579 H   0  0  0  0  0  0  0  0  0 38
    9.8656    0.4284   -1.1018 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  5  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  9  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 10  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  9  2  0  0  0
  7 11  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
 10 12  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 15  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>
6429302

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_NAME>
(1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YMBFCQPIMVLNIU-SOUVJXGZSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
204.188

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.351

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2CC1C2(C)CCC=C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H]2C[C@@H]1[C@]2(C)CCC=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  8  6
2  16  6
3  17  5

$$$$
