7366
  -OEChem-11232504302D

 24 24  0     0  0  0  0  0  0999 V2000
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6200    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  2  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
91.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADgCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butylbenzene

> <PUBCHEM_IUPAC_CAS_NAME>
tert-butylbenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butylbenzene

> <PUBCHEM_IUPAC_NAME>
tert-butylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tert-butylbenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YTZKOQUCBOVLHL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
134.109550447

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14

> <PUBCHEM_MOLECULAR_WEIGHT>
134.22

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

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

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.109550447

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2  6  8
2  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
