7018
  -OEChem-04282423172D

 25 27  0     0  0  0  0  0  0999 V2000
    4.6660    1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
234

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOgAAAAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10H-anthracen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
10H-anthracen-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
10<I>H</I>-anthracen-9-one

> <PUBCHEM_IUPAC_NAME>
10H-anthracen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10H-anthracen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10H-anthracen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
RJGDLRCDCYRQOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
194.073164938

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
194.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=CC=CC=C2C(=O)C3=CC=CC=C31

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=CC=CC=C2C(=O)C3=CC=CC=C31

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.073164938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  14  8
11  15  8
12  14  8
13  15  8
3  5  8
3  8  8
4  6  8
4  9  8
5  10  8
6  11  8
8  12  8
9  13  8

$$$$
