40326
  -OEChem-05102418542D

 46 48  0     1  0  0  0  0  0999 V2000
    3.8660   -5.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -5.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660   -2.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -4.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -2.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    2.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  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 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  2  0  0  0  0
 11 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40326

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAGAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAGgIAAAAADwagmIIyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKEMRqCOCCkwBEIqAfIwDAPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-phenoxyphenyl)methyl 3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,2-dichloroethenyl)-2,2-dimethyl-1-cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-phenoxyphenyl)methyl 3-[2,2-bis(chloranyl)ethenyl]-2,2-dimethyl-cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,2-dichlorovinyl)-2,2-dimethyl-cyclopropanecarboxylic acid (3-phenoxybenzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLLPVAHGXHCWKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
390.0789499

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20Cl2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
391.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.0789499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  27  3
8  28  3

$$$$