19402
 OpenBabel05082101102D

 42 45  0  0  1  0  0  0  0  0999 V2000
   10.2657    2.7628    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016    0.1916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753   -0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149   -1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6733    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4886   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4997    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7226   -2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    1.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -0.2069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114    2.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150   -0.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899   -0.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    3.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2560    0.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -2.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713   -2.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8303   -3.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  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  1  0  0  0  0
 18 34  1  0  0  0  0
 19 25  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  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 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19402

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
562

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAEAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGABUAAAGgIAAAAADQaAmCAwAIAAAACIAqBSAAACAAAkBQAIiAEAAsgIIDKJFxCAIQAggAAIiYcJiMCOhAAAAAAQAAAIAAAAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-chlorophenyl)-2-phenyl-acetyl]indane-1,3-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-chlorophenyl)-1-oxo-2-phenylethyl]indene-1,3-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione

>  <PUBCHEM_IUPAC_NAME>
2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-chlorophenyl)-2-phenyl-ethanoyl]indene-1,3-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-chlorophenyl)-2-phenyl-acetyl]indane-1,3-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H

>  <PUBCHEM_IUPAC_INCHIKEY>
UDHXJZHVNHGCEC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.3

>  <PUBCHEM_EXACT_MASS>
374.070972

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H15ClO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
374.8

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

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

>  <PUBCHEM_CACTVS_TPSA>
51.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.070972

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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  11  8
10  14  8
11  15  8
12  16  8
12  17  8
13  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  21  8
22  26  8
23  26  8
24  27  8
25  27  8
6  7  3

$$$$
