6732
 OpenBabel05082101102D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7249   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379   -0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -0.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589   -1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6732

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
351

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAAAAAADwSAmAAyAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKIFRCAIQAggAAIiYcJiMCPgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,2-dimethylpropanoyl)indane-1,3-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,2-dimethyl-1-oxopropyl)indene-1,3-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,2-dimethylpropanoyl)indene-1,3-dione

>  <PUBCHEM_IUPAC_NAME>
2-(2,2-dimethylpropanoyl)indene-1,3-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,2-dimethylpropanoyl)indene-1,3-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-pivaloylindane-1,3-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O3/c1-14(2,3)13(17)10-11(15)8-6-4-5-7-9(8)12(10)16/h4-7,10H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RZKYEQDPDZUERB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
230.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)C1C(=O)C2=CC=CC=C2C1=O

>  <PUBCHEM_CACTVS_TPSA>
51.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$
