9149
  -OEChem-04252405172D

 23 25  0     0  0  0  0  0  0999 V2000
    3.7389   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0134   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259   -2.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -1.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   -1.5717    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  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
216

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAADBUAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-phenalene

> <PUBCHEM_IUPAC_CAS_NAME>
1H-phenalene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-phenalene

> <PUBCHEM_IUPAC_NAME>
1H-phenalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-phenalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-phenalene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
XDJOIMJURHQYDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
166.078250319

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10

> <PUBCHEM_MOLECULAR_WEIGHT>
166.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC2=CC=CC3=C2C1=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC2=CC=CC3=C2C1=CC=C3

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.078250319

> <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
10  13  8
11  13  8
2  8  8
3  10  8
5  11  8
5  9  8
8  12  8
9  12  8

$$$$