40326
  DSViewer          3D                             0

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.8476   -8.4128    0.0237 Cl  0  0  0  0  0  0  0  0  0  1
    2.2921   -7.5059    1.2917 Cl  0  0  0  0  0  0  0  0  0  2
    4.1918   -1.1677   -0.3278 O   0  0  0  0  0  0  0  0  0  3
    2.3946   -1.8395    0.9111 O   0  0  0  0  0  0  0  0  0  4
    6.4207    4.4818    0.1860 O   0  0  0  0  0  0  0  0  0  5
    2.0338   -4.3568   -0.7659 C   0  0  0  0  0  0  0  0  0  6
    3.0583   -4.7476    0.3028 C   0  0  3  0  0  0  0  0  0  7
    3.3385   -3.5029   -0.5843 C   0  0  3  0  0  0  0  0  0  8
    1.9929   -5.2717   -2.0058 C   0  0  0  0  0  0  0  0  0  9
    0.6936   -3.8596   -0.1795 C   0  0  0  0  0  0  0  0  0 10
    3.9756   -5.9090   -0.0150 C   0  0  0  0  0  0  0  0  0 11
    3.2480   -2.1233    0.0634 C   0  0  0  0  0  0  0  0  0 12
    3.7368   -7.1469    0.4167 C   0  0  0  0  0  0  0  0  0 13
    3.9750    0.1138    0.2819 C   0  0  0  0  0  0  0  0  0 14
    5.2371    0.9167    0.1005 C   0  0  0  0  0  0  0  0  0 15
    5.2383    2.2483    0.2273 C   0  0  0  0  0  0  0  0  0 16
    6.4762    0.2114   -0.1970 C   0  0  0  0  0  0  0  0  0 17
    6.4990    3.0181    0.0613 C   0  0  0  0  0  0  0  0  0 18
    7.6113    0.8862   -0.3315 C   0  0  0  0  0  0  0  0  0 19
    7.6176    2.3374   -0.1996 C   0  0  0  0  0  0  0  0  0 20
    7.5788    5.3906    0.0850 C   0  0  0  0  0  0  0  0  0 21
    8.8496    5.0097   -0.0872 C   0  0  0  0  0  0  0  0  0 22
    7.3025    6.8343    0.1934 C   0  0  0  0  0  0  0  0  0 23
    9.9356    5.9891   -0.1651 C   0  0  0  0  0  0  0  0  0 24
    8.2894    7.7283    0.1195 C   0  0  0  0  0  0  0  0  0 25
    9.6682    7.2876   -0.0666 C   0  0  0  0  0  0  0  0  0 26
    2.7329   -4.5669    1.3401 H   0  0  0  0  0  0  0  0  0 27
    4.1114   -3.6670   -1.3463 H   0  0  0  0  0  0  0  0  0 28
    1.2356   -4.9090   -2.7008 H   0  0  0  0  0  0  0  0  0 29
    1.7470   -6.2886   -1.6997 H   0  0  0  0  0  0  0  0  0 30
    2.9670   -5.2654   -2.4949 H   0  0  0  0  0  0  0  0  0 31
    0.0150   -3.5999   -0.9919 H   0  0  0  0  0  0  0  0  0 32
    0.8714   -2.9803    0.4398 H   0  0  0  0  0  0  0  0  0 33
    0.2478   -4.6472    0.4280 H   0  0  0  0  0  0  0  0  0 34
    4.8641   -5.7260   -0.6193 H   0  0  0  0  0  0  0  0  0 35
    3.1389    0.6195   -0.2010 H   0  0  0  0  0  0  0  0  0 36
    3.7613   -0.0100    1.3435 H   0  0  0  0  0  0  0  0  0 37
    4.3095    2.7718    0.4537 H   0  0  0  0  0  0  0  0  0 38
    6.4713   -0.8727   -0.3094 H   0  0  0  0  0  0  0  0  0 39
    8.5395    0.3544   -0.5408 H   0  0  0  0  0  0  0  0  0 40
    8.5562    2.8792   -0.3166 H   0  0  0  0  0  0  0  0  0 41
    9.0817    3.9480   -0.1713 H   0  0  0  0  0  0  0  0  0 42
    6.2773    7.1761    0.3360 H   0  0  0  0  0  0  0  0  0 43
   10.9633    5.6533   -0.3040 H   0  0  0  0  0  0  0  0  0 44
    8.0654    8.7921    0.1984 H   0  0  0  0  0  0  0  0  0 45
   10.4742    8.0190   -0.1244 H   0  0  0  0  0  0  0  0  0 46
  1 13  1  0  0  0
  2 13  1  0  0  0
  3 12  1  0  0  0
  3 14  1  0  0  0
  4 12  2  0  0  0
  5 18  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7 27  1  0  0  0
  8 12  1  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 13  2  0  0  0
 11 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 18  1  0  0  0
 16 38  1  0  0  0
 17 19  2  0  0  0
 17 39  1  0  0  0
 18 20  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 24  1  0  0  0
 22 42  1  0  0  0
 23 25  2  0  0  0
 23 43  1  0  0  0
 24 26  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 46  1  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>
(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>
390.079

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20Cl2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
391.288

> <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>
390.079

> <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

$$$$
