9231
  -OEChem-03241516342D

 18 19  0     0  0  0  0  0  0999 V2000
    4.1881    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225    1.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    1.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404    0.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    1.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -1.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0101    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  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  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
M  END
> <PUBCHEM_COMPOUND_CID>
9231

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
94.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABgAAAADBAAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
azulene

> <PUBCHEM_IUPAC_CAS_NAME>
azulene

> <PUBCHEM_IUPAC_NAME>
azulene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azulene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
azulene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H

> <PUBCHEM_IUPAC_INCHIKEY>
CUFNKYGDVFVPHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
128.0626

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8

> <PUBCHEM_MOLECULAR_WEIGHT>
128.17052

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=CC=C2C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=CC=C2C=C1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.0626

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

$$$$
