101297
  -OEChem-04192407132D

 27 28  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979   -0.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   -0.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 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>
101297

> <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>
1,2,7-trimethylnaphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,7-trimethylnaphthalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,7-trimethylnaphthalene

> <PUBCHEM_IUPAC_NAME>
1,2,7-trimethylnaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,7-trimethylnaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sapotalene

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

> <PUBCHEM_IUPAC_INCHIKEY>
FXPNJTQSNLVWST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
170.109550447

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14

> <PUBCHEM_MOLECULAR_WEIGHT>
170.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C=CC(=C2C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C=CC(=C2C)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  3  8
1  5  8
2  4  8
3  6  8
3  9  8
4  8  8
5  7  8
6  8  8
7  11  8
9  11  8

$$$$