6429303
  DSViewer          3D                             0

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.9691    0.6295    0.6753 C   0  0  1  0  0  0  0  0  0  1
    4.4180    1.5031   -0.4596 C   0  0  2  0  0  0  0  0  0  2
    3.4884    0.3870    1.0540 C   0  0  1  0  0  0  0  0  0  3
    3.2004    1.7927    0.4299 C   0  0  0  0  0  0  0  0  0  4
    3.9155    0.6829   -1.7006 C   0  0  0  0  0  0  0  0  0  5
    5.8218   -0.6333    0.3182 C   0  0  0  0  0  0  0  0  0  6
    2.8287   -0.6137    0.1273 C   0  0  0  0  0  0  0  0  0  7
    5.6766    1.4838    1.7517 C   0  0  0  0  0  0  0  0  0  8
    3.0074   -0.4657   -1.2001 C   0  0  0  0  0  0  0  0  0  9
    7.2232   -0.2355   -0.1791 C   0  0  0  0  0  0  0  0  0 10
    1.9654   -1.7154    0.6689 C   0  0  0  0  0  0  0  0  0 11
    8.0011   -1.4920   -0.4475 C   0  0  0  0  0  0  0  0  0 12
    9.3331   -1.4779   -0.4858 C   0  0  0  0  0  0  0  0  0 13
   10.0820   -2.7518   -0.7492 C   0  0  0  0  0  0  0  0  0 14
   10.0915   -0.2009   -0.2441 C   0  0  0  0  0  0  0  0  0 15
    5.0332    2.3844   -0.6876 H   0  0  0  0  0  0  0  0  0 16
    3.2836    0.2919    2.1301 H   0  0  0  0  0  0  0  0  0 17
    3.3152    2.6348    1.1124 H   0  0  0  0  0  0  0  0  0 18
    2.2509    1.8793   -0.0984 H   0  0  0  0  0  0  0  0  0 19
    3.3495    1.3345   -2.3663 H   0  0  0  0  0  0  0  0  0 20
    4.7694    0.2684   -2.2366 H   0  0  0  0  0  0  0  0  0 21
    5.9234   -1.2565    1.2066 H   0  0  0  0  0  0  0  0  0 22
    5.3132   -1.1959   -0.4647 H   0  0  0  0  0  0  0  0  0 23
    6.0552    0.8342    2.5409 H   0  0  0  0  0  0  0  0  0 24
    4.9676    2.1947    2.1760 H   0  0  0  0  0  0  0  0  0 25
    6.5067    2.0257    1.2985 H   0  0  0  0  0  0  0  0  0 26
    2.5228   -1.1404   -1.9058 H   0  0  0  0  0  0  0  0  0 27
    7.1373    0.3478   -1.0958 H   0  0  0  0  0  0  0  0  0 28
    7.7305    0.3565    0.5827 H   0  0  0  0  0  0  0  0  0 29
    1.5890   -2.3212   -0.1553 H   0  0  0  0  0  0  0  0  0 30
    1.1263   -1.2848    1.2154 H   0  0  0  0  0  0  0  0  0 31
    2.5531   -2.3413    1.3405 H   0  0  0  0  0  0  0  0  0 32
    7.4687   -2.4286   -0.6134 H   0  0  0  0  0  0  0  0  0 33
   11.1534   -2.5517   -0.7443 H   0  0  0  0  0  0  0  0  0 34
    9.7917   -3.1501   -1.7214 H   0  0  0  0  0  0  0  0  0 35
    9.8454   -3.4800    0.0267 H   0  0  0  0  0  0  0  0  0 36
   11.1617   -0.3939   -0.3172 H   0  0  0  0  0  0  0  0  0 37
    9.8583    0.1779    0.7510 H   0  0  0  0  0  0  0  0  0 38
    9.8045    0.5395   -0.9908 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>
6429303

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,5S,6S)-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-KKUMJFAQSA-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  5
2  16  6
3  17  5

$$$$
