7734
  DSViewer          3D                             0

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8013    1.4005    0.0002 C   0  0  0  0  0  0  0  0  0  1
    2.8830   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  2
    2.7490    2.9060    0.0004 C   0  0  0  0  0  0  0  0  0  3
    2.9364   -2.9065   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    1.6684    0.7004    0.0006 C   0  0  0  0  0  0  0  0  0  5
    1.7108   -0.7636    0.0004 C   0  0  0  0  0  0  0  0  0  6
    4.0921    0.7015   -0.0002 C   0  0  0  0  0  0  0  0  0  7
    4.1296   -0.6298   -0.0003 C   0  0  0  0  0  0  0  0  0  8
    4.1757    3.4909   -0.0000 C   0  0  0  0  0  0  0  0  0  9
    1.5115   -3.4988    0.0004 C   0  0  0  0  0  0  0  0  0 10
    2.2203    3.2474   -0.8896 H   0  0  0  0  0  0  0  0  0 11
    2.2209    3.2473    0.8907 H   0  0  0  0  0  0  0  0  0 12
    3.4655   -3.2463   -0.8904 H   0  0  0  0  0  0  0  0  0 13
    3.4661   -3.2464    0.8898 H   0  0  0  0  0  0  0  0  0 14
    0.7088    1.2174    0.0009 H   0  0  0  0  0  0  0  0  0 15
    0.7824   -1.3347    0.0007 H   0  0  0  0  0  0  0  0  0 16
    5.0206    1.2725   -0.0005 H   0  0  0  0  0  0  0  0  0 17
    5.0888   -1.1475   -0.0007 H   0  0  0  0  0  0  0  0  0 18
    4.1226    4.5796    0.0001 H   0  0  0  0  0  0  0  0  0 19
    4.7070    3.1537   -0.8901 H   0  0  0  0  0  0  0  0  0 20
    4.7075    3.1536    0.8896 H   0  0  0  0  0  0  0  0  0 21
    1.5699   -4.5872    0.0003 H   0  0  0  0  0  0  0  0  0 22
    0.9780   -3.1640   -0.8893 H   0  0  0  0  0  0  0  0  0 23
    0.9787   -3.1641    0.8904 H   0  0  0  0  0  0  0  0  0 24
  1  3  1  0  0  0
  1  5  2  0  0  0
  1  7  1  0  0  0
  2  4  1  0  0  0
  2  6  2  0  0  0
  2  8  1  0  0  0
  3  9  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4 10  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7734

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-diethylbenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-diethylbenzene

> <PUBCHEM_IUPAC_NAME>
1,4-diethylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-diethylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-diethylbenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DSNHSQKRULAAEI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
134.11

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14

> <PUBCHEM_MOLECULAR_WEIGHT>
134.218

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CC

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
134.11

> <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>
1  5  8
1  7  8
2  6  8
2  8  8
5  6  8
7  8  8

$$$$
