14123361
  -OEChem-04252408012D

 53 52  0     0  0  0  0  0  0999 V2000
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    4.3508    0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9848    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9258   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5245    1.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0760   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4848    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8509   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2358   -1.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -0.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -2.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742   -1.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    0.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774   -0.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -1.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -2.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -1.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    2.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    0.8160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    1.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    1.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    1.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    0.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5269   -0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -1.0692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -1.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -1.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9069    0.5238    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  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
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  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
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  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
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 16 49  1  0  0  0  0
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 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14123361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADgCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3-ditert-butyl-2,2,4,4-tetramethyl-pentane

> <PUBCHEM_IUPAC_CAS_NAME>
3,3-ditert-butyl-2,2,4,4-tetramethylpentane

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3-di<I>tert</I>-butyl-2,2,4,4-tetramethylpentane

> <PUBCHEM_IUPAC_NAME>
3,3-ditert-butyl-2,2,4,4-tetramethylpentane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3-ditert-butyl-2,2,4,4-tetramethyl-pentane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3-ditert-butyl-2,2,4,4-tetramethyl-pentane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H36/c1-13(2,3)17(14(4,5)6,15(7,8)9)16(10,11)12/h1-12H3

> <PUBCHEM_IUPAC_INCHIKEY>
CHNAIAPYMXIYRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
240.281701148

> <PUBCHEM_MOLECULAR_FORMULA>
C17H36

> <PUBCHEM_MOLECULAR_WEIGHT>
240.5

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

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

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.281701148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$