10149036
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    4.9889   -1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.0005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -0.5528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    0.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    1.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    1.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    1.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    2.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.5652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -0.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10149036

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
229

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADwSAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCPgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,3-trimethylindan-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2,3,3-trimethyl-2H-inden-1-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,3-trimethyl-2<I>H</I>-inden-1-one

>  <PUBCHEM_IUPAC_NAME>
2,3,3-trimethyl-2H-inden-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,3-trimethyl-2H-inden-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,3-trimethylindan-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O/c1-8-11(13)9-6-4-5-7-10(9)12(8,2)3/h4-8H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KZSUMHASCAWKLE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
174.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
174.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)C2=CC=CC=C2C1(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)C2=CC=CC=C2C1(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  12  8
11  13  8
12  13  8
3  9  3
4  10  8
4  6  8
6  11  8

$$$$
