68057
 OpenBabel05082101102D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -1.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    2.0703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    0.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319    1.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.9756    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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68057

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGAAAAAAADgCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAPwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,6-trimethyltetralin

>  <PUBCHEM_IUPAC_CAS_NAME>
4,4,7-trimethyl-2,3-dihydro-1H-naphthalene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,4,7-trimethyl-2,3-dihydro-1<I>H</I>-naphthalene

>  <PUBCHEM_IUPAC_NAME>
4,4,7-trimethyl-2,3-dihydro-1H-naphthalene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,4,7-trimethyl-2,3-dihydro-1H-naphthalene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,6-trimethyltetralin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LTMQZVLXCLQPCT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
174.140851

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H18

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C(CCC2)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C(CCC2)(C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.140851

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  11  8
11  12  8
3  6  8
3  9  8
6  10  8
9  12  8

$$$$
