26058
  -OEChem-04232410382D

 38 37  0     0  0  0  0  0  0999 V2000
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201   -1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -1.1090    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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
104

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgEAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,4,6,6-pentamethylheptane

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,4,6,6-pentamethylheptane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,4,6,6-pentamethylheptane

> <PUBCHEM_IUPAC_NAME>
2,2,4,6,6-pentamethylheptane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,4,6,6-pentamethylheptane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,4,6,6-pentamethylheptane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
VKPSKYDESGTTFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
170.203450829

> <PUBCHEM_MOLECULAR_FORMULA>
C12H26

> <PUBCHEM_MOLECULAR_WEIGHT>
170.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(C)(C)C)CC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(C)(C)C)CC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.203450829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$