177863
 OpenBabel05082101102D

 51 53  0  0  0  0  0  0  0  0999 V2000
    7.3659   -2.1168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7749    1.0478    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
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    3.7435    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    8.0704   -0.5345    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
    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
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    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
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    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
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    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
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    5.4922    3.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7  8  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
177863

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
634

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAGAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABAAAAGgIAAAAADkaAmCAyCIAABACIAiDSCAACCAAgJQAIiAEAAsgJJDKBNxCCMAAkwAEKqQeIyKCPBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylbutyric acid [3-(2,4-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(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DTDSAWVUFPGDMX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.9

>  <PUBCHEM_EXACT_MASS>
410.105165

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H24Cl2O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
411.3

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

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

>  <PUBCHEM_CACTVS_TPSA>
52.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.105165

>  <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  25  8
23  26  8
25  27  8
26  27  8

$$$$
