136810
  -OEChem-11232502332D

 36 36  0     0  0  0  0  0  0999 V2000
    2.8660   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -2.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADgCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAPgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-ditert-butylbenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-ditert-butylbenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-di<I>tert</I>-butylbenzene

> <PUBCHEM_IUPAC_NAME>
1,3-ditert-butylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-ditert-butylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-ditert-butylbenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
ILNDSSCEZZFNGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
190.172150702

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22

> <PUBCHEM_MOLECULAR_WEIGHT>
190.32

> <PUBCHEM_SMILES>
CC(C)(C)C1=CC(=CC=C1)C(C)(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)(C)C1=CC(=CC=C1)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.172150702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  14  8
3  12  8
3  5  8
4  13  8
4  5  8

$$$$
