7122
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7122

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAAAAAADASAmAAyAMAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-naphthyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2-naphthalenyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-naphthalen-2-ylethanone

>  <PUBCHEM_IUPAC_NAME>
1-naphthalen-2-ylethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-naphthalen-2-ylethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-naphthyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XSAYZAUNJMRRIR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
170.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC2=CC=CC=C2C=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC2=CC=CC=C2C=C1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.073165

>  <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>
10  11  8
2  3  8
2  5  8
2  8  8
3  6  8
3  9  8
4  5  8
4  7  8
6  7  8
8  10  8
9  11  8

$$$$
