22833506
  -OEChem-04242416032D

 51 53  0     0  0  0  0  0  0999 V2000
    6.9478    1.8612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9840   -0.9413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -2.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.3169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479   -0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    0.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    2.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614   -1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0704   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -2.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -0.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -2.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.4048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -2.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8652    3.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    2.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    1.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    2.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    2.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    1.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    1.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   -1.7389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    0.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    2.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922    3.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    3.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    0.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAGAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABAAAAGgIAAAAADkaAmCAyCIAABACIAiDSCAACCAAgJQAAiAEAAsgJJDKBNxCCMAAkwAEKqQeIyKCPAAAAIACAAAAAAABAAQAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylbutanoic acid [3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_NAME>
[3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[3,5-bis(chloranyl)phenyl]-2-oxidanylidene-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylbutyric acid [3-(3,5-dichlorophenyl)-2-keto-1-oxaspiro[4.5]dec-3-en-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(13-10-14(22)12-15(23)11-13)18(24)27-21(17)8-6-5-7-9-21/h10-12H,4-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OYNVHVAEOLJJPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
410.1051646

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24Cl2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
411.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=CC(=CC(=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=CC(=CC(=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.1051646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
17  22  8
17  23  8
22  26  8
23  25  8
25  27  8
26  27  8

$$$$