74681
  -OEChem-11232503252D

 40 41  0     0  0  0  0  0  0999 V2000
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.1200    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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAAAAAAADgCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1,1,2-trimethyl-2-phenyl-propyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
(2,3-dimethyl-3-phenylbutan-2-yl)benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,3-dimethyl-3-phenylbutan-2-yl)benzene

> <PUBCHEM_IUPAC_NAME>
(2,3-dimethyl-3-phenylbutan-2-yl)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,3-dimethyl-3-phenyl-butan-2-yl)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1,1,2-trimethyl-2-phenyl-propyl)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22/c1-17(2,15-11-7-5-8-12-15)18(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
HGTUJZTUQFXBIH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
238.172150702

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22

> <PUBCHEM_MOLECULAR_WEIGHT>
238.4

> <PUBCHEM_SMILES>
CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(C)(C1=CC=CC=C1)C(C)(C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.172150702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
3  11  8
3  9  8
4  10  8
4  12  8
9  13  8

$$$$
