36242
  -OEChem-04232403122D

 29 31  0     1  0  0  0  0  0999 V2000
    2.0000   -1.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    1.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -1.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5388   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039   -0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9188   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1588   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
405

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAGAAAAAAAAAAAAGAAAAWAAAAA8QAAAAAAAAAABAAAAHgIAAAAADgqBkCAywIMAAACIACVSUACCAAAhBwAAiAEAZogIIDLBk5GEIAhghCDIyAcdAwANgAAAAAKAAAAAAAAABQAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,5-bis(chloranyl)phenyl]-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QXJKBPAVAHBARF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
283.0166840

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11Cl2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C

> <PUBCHEM_CACTVS_TPSA>
37.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.0166840

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  14  8
13  15  8
14  17  8
15  16  8
16  18  8
17  18  8
6  11  3
7  12  3

$$$$
