13237
  -OEChem-11232504222D

 27 28  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5208    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
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979   -1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   -0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
173

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAAAAAAADACAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,6-trimethylnaphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,6-trimethylnaphthalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,6-trimethylnaphthalene

> <PUBCHEM_IUPAC_NAME>
2,3,6-trimethylnaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,6-trimethylnaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,6-trimethylnaphthalene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14/c1-9-4-5-12-7-10(2)11(3)8-13(12)6-9/h4-8H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UNBZRJCHIWTUHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
170.109550447

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14

> <PUBCHEM_MOLECULAR_WEIGHT>
170.25

> <PUBCHEM_SMILES>
CC1=CC2=C(C=C1)C=C(C(=C2)C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC2=C(C=C1)C=C(C(=C2)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.109550447

> <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>
1  2  8
1  5  8
1  7  8
2  6  8
2  9  8
3  4  8
3  5  8
4  6  8
7  8  8
8  10  8
9  10  8

$$$$
