656636
  -OEChem-05102421132D

 45 46  0     1  0  0  0  0  0999 V2000
    2.0000    0.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8301    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    2.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    2.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    3.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    4.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    4.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    3.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722    3.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  3  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4McAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGwAAAAAADwCgmAoCCIAABACIAiDSCAACAAAgAAAIiAEACIgIJjKAMRiCMAAkwAEIqAeIwDAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enyl-cyclopropanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-3-prop-1-enyl-1-cyclopropanecarboxylic acid [2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,3,5,6-tetrakis(fluoranyl)-4-(methoxymethyl)phenyl]methyl 2,2-dimethyl-3-prop-1-enyl-cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-3-prop-1-enyl-cyclopropanecarboxylic acid [2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
KVIZNNVXXNFLMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
360.13485714

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20F4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
360.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1C(C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC1C(C1(C)C)C(=O)OCC2=C(C(=C(C(=C2F)F)COC)F)F

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.13485714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  3
13  15  1
18  19  8
18  20  8
19  22  8
20  21  8
21  23  8
22  23  8
9  13  3

$$$$