2912
 OpenBabel05082101102D

 47 49  0  0  1  0  0  0  0  0999 V2000
    9.0622    4.3170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    2.8170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6962    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    3.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    3.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    4.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862    5.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    5.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    4.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2912

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
643

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAGAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAHgIAAAAADxahmIIyDoAABACYBiDSCAACCAAgIAAIiAEGCIgMpjKEMRqCOCCkwBEIqA/IwLAPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[cyano-(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 [cyano-(3-phenoxyphenyl)methyl] ester

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[cyano-(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 [cyano-(3-phenoxyphenyl)methyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KAATUXNTWXVJKI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
6

>  <PUBCHEM_EXACT_MASS>
415.074199

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H19Cl2NO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
416.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C

>  <PUBCHEM_CACTVS_TPSA>
59.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.074199

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  17  3
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  12  3
9  13  3

$$$$
