13663
 OpenBabel05082101102D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  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>
13663

>  <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>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAAAAAADASAmAAyAMAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-naphthalen-1-ylethanone

>  <PUBCHEM_IUPAC_NAME>
1-naphthalen-1-ylethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-naphthalen-1-ylethanone

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
QQLIGMASAVJVON-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
170.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=CC2=CC=CC=C21

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=CC2=CC=CC=C21

>  <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>
11  12  8
2  3  8
2  4  8
2  5  8
3  6  8
3  8  8
4  7  8
5  11  8
6  9  8
7  9  8
8  12  8

$$$$
