6719
 OpenBabel05082101102D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.7619    1.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6733    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886   -1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4997    2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -0.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    0.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114    2.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899   -0.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2560    1.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -2.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    3.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713   -2.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746    2.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303   -3.2230    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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 24  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6719

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
512

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABUAAAGgAAAAAADQSAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKIFRCAIQAggAAIiYcJiMCOgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1-oxo-2,2-diphenylethyl)indene-1,3-dione

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,2-diphenylacetyl)indane-1,3-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H

>  <PUBCHEM_IUPAC_INCHIKEY>
JYGLAHSAISAEAL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
340.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
340.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O

>  <PUBCHEM_CACTVS_TPSA>
51.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <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  14  8
11  15  8
11  17  8
12  16  8
12  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  20  8
21  25  8
22  26  8
23  25  8
24  26  8
9  10  8
9  13  8

$$$$
