10719
  -OEChem-05142414102D

 30 31  0     0  0  0  0  0  0999 V2000
    5.3742    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224   -1.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265    0.1806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    2.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    2.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    1.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    2.5216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    2.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -2.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -2.5351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -1.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    1.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.0742    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  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  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 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  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
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
185

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABgAAAADBAAAAGAAAAAAADACAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-ethyl-1,4-dimethyl-azulene

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethyl-1,4-dimethylazulene

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-ethyl-1,4-dimethylazulene

> <PUBCHEM_IUPAC_NAME>
7-ethyl-1,4-dimethylazulene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethyl-1,4-dimethyl-azulene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
chamazulene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GXGJIOMUZAGVEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
184.125200510

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16

> <PUBCHEM_MOLECULAR_WEIGHT>
184.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=CC2=C(C=C1)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=CC2=C(C=C1)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.125200510

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  3  8
1  6  8
10  11  8
2  4  8
2  7  8
3  8  8
4  10  8
5  11  8
5  6  8
7  8  8

$$$$