69516
 OpenBabel05082101102D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.5981   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9827    0.0000 C   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
    6.3301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4827    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
    4.5981   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5173    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
    8.9962   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0035    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
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4827    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
    2.0000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69516

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
290

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAAAAAADASAmAAwAMAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-naphthyl(phenyl)methanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-naphthalenyl(phenyl)methanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
naphthalen-2-yl(phenyl)methanone

>  <PUBCHEM_IUPAC_NAME>
naphthalen-2-yl(phenyl)methanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalen-2-yl(phenyl)methanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-naphthyl(phenyl)methanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12O/c18-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H

>  <PUBCHEM_IUPAC_INCHIKEY>
SJNXJRVDSTZUFB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.9

>  <PUBCHEM_EXACT_MASS>
232.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3C=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3C=C2

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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  13  8
11  14  8
11  15  8
12  13  8
14  16  8
15  17  8
16  18  8
17  18  8
2  3  8
2  5  8
2  9  8
3  10  8
3  6  8
4  5  8
4  7  8
6  7  8
9  12  8

$$$$