6436606
  -OEChem-04242421392D

 59 61  0     1  0  0  0  0  0999 V2000
   11.5422    5.4189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7006    4.6078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8895    3.4493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454    5.7926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543    5.6693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3222    4.3837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    3.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7614    3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    2.2074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4729    3.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4042    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7310    4.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7158    4.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882    5.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    2.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    2.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    3.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8714    4.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    4.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    4.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    3.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    3.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1204    4.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 31  1  0  0  0  0
  7 19  1  0  0  0  0
 21  7  1  1  0  0  0
  8 19  2  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 22  2  0  0  0  0
 11 28  1  0  0  0  0
 11 33  1  0  0  0  0
 12 24  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 14 39  1  0  0  0  0
 15 19  1  1  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  2  0  0  0  0
 18 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 32  2  0  0  0  0
 29 32  1  0  0  0  0
 29 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 55  1  0  0  0  0
 35 37  2  0  0  0  0
 35 56  1  0  0  0  0
 36 38  2  0  0  0  0
 36 57  1  0  0  0  0
 37 38  1  0  0  0  0
 37 58  1  0  0  0  0
 38 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
917

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OcAAAAAAAAAAAAAAGAAAAAAAAAAwYAAAAAAAAAABQAAAHwAAAAAADxShmBIyDoAABACYBiDSCAACCAAgIAAIiAEGCMgMpjKEMRqCOCCkwBEIqY/IwLAPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-[(Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-enyl]cyclopropanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethyl-1-cyclopropanecarboxylic acid [(S)-cyano-(3-phenoxyphenyl)methyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>S</I>)-cyano-(3-phenoxyphenyl)methyl] (1<I>R</I>,3<I>S</I>)-3-[(<I>Z</I>)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-3-[(Z)-3-[1,1,1,3,3,3-hexakis(fluoranyl)propan-2-yloxy]-3-oxidanylidene-prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S)-3-[(Z)-3-keto-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid [(S)-cyano-(3-phenoxyphenyl)methyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YLFSVIMMRPNPFK-WEQBUNFVSA-N

> <PUBCHEM_XLOGP3>
6.8

> <PUBCHEM_EXACT_MASS>
541.13239174

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21F6NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
541.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
541.13239174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
14  18  5
15  19  5
23  25  8
23  27  8
25  28  8
27  29  8
28  32  8
29  32  8
33  34  8
33  35  8
34  36  8
35  37  8
36  38  8
37  38  8
21  7  5

$$$$