11215
  -OEChem-05102406272D

 26 25  0     0  0  0  0  0  0999 V2000
    3.7320   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8539    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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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
M  END
> <PUBCHEM_COMPOUND_CID>
11215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
60.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,3-trimethylpentane

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,3-trimethylpentane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,3-trimethylpentane

> <PUBCHEM_IUPAC_NAME>
2,3,3-trimethylpentane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,3-trimethylpentane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,3-trimethylpentane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
OKVWYBALHQFVFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
114.140850574

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18

> <PUBCHEM_MOLECULAR_WEIGHT>
114.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.140850574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$