3698299
  -OEChem-05092410192D

 36 39  0     0  0  0  0  0  0999 V2000
    2.0000   -2.3056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -1.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7690   -0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819   -2.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140   -1.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0209    2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8130    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355   -1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8210    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -2.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -0.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4804    2.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3463    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    0.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    0.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -0.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165    3.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591    2.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -3.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603   -0.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -3.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3698299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAEAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEjB0AAAGgIAAAAADAaAmCAyBIAABECIAqBSAAACCAAkJQAIiAEECsgMJjaNNxqCOWCk4BEIqYeLzvDuhAAAAAAQAACIAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorobenzoyl)-2-methyl-benzo[g]benzofuran-4,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-chlorophenyl)-oxomethyl]-2-methylbenzo[g]benzofuran-4,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-chlorobenzoyl)-2-methylbenzo[g][1]benzofuran-4,5-dione

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorobenzoyl)-2-methylbenzo[g][1]benzofuran-4,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)carbonyl-2-methyl-benzo[g][1]benzofuran-4,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorobenzoyl)-2-methyl-benzo[g]benzofuran-4,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H11ClO4/c1-10-15(17(22)11-6-8-12(21)9-7-11)16-19(24)18(23)13-4-2-3-5-14(13)20(16)25-10/h2-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FXCHHPMETQQPRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
350.0345865

> <PUBCHEM_MOLECULAR_FORMULA>
C20H11ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)C(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(O1)C3=CC=CC=C3C(=O)C2=O)C(=O)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.0345865

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
15  19  8
16  20  8
18  21  8
18  22  8
19  20  8
2  10  8
2  7  8
21  23  8
22  24  8
23  25  8
24  25  8
6  7  8
6  8  8
8  10  8
9  11  8
9  15  8

$$$$