4868274
  -OEChem-05251304472D

 30 36  0     1  0  0  0  0  0999 V2000
    7.1728    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086    1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086   -1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    0.7365    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6272   -0.7365    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6950    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882    0.4942    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8882   -0.4942    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158   -2.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    1.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -1.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412   -1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    1.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585    0.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493    1.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -1.5044    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  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4868274

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAGDBgwAAAAAAwYMGAAAAAAADAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16/c1-5-3-7-8(4-6(5)2)10-13-11-9(7)12(11,13)14(10,11)13/h5-10H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VADHSZGWXFVXSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
184.125201

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16

> <PUBCHEM_MOLECULAR_WEIGHT>
184.27684

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CC1C)C3C45C36C47C56C72

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2C(CC1C)C3C45C36C47C56C72

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.125201

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
11  13  3
12  14  3
7  9  3
8  10  3

$$$$