11534837
  -OEChem-05062413102D

 41 42  0     1  0  0  0  0  0999 V2000
    7.6962    2.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3301    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.6830    0.0000 C   0  0  0  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
    6.8301    3.1830    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
    6.8301    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    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
    4.5981   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6830    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
    3.7320   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5630    1.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    0.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 12 28  1  0  0  0  0
 13 17  1  1  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11534837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4McAEAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGwIAAAAADwKgmBoCCIAABACIAiDSCAACAAAgAAAAiAEACIgIJjKAMBiCMAAkwAEIqAeIwDAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1-cyclopropanecarboxylic acid (2,3,5,6-tetrafluoro-4-methylphenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1<I>S</I>,3<I>S</I>)-3-[(<I>Z</I>)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylic acid (2,3,5,6-tetrafluoro-4-methyl-benzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-/t8-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZFHGXWPMULPQSE-SZGBIDFHSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
418.0570545

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClF7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C(=C1F)F)COC(=O)[C@H]2[C@H](C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.0570545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  16  5
13  17  5
21  22  8
21  23  8
22  25  8
23  24  8
24  26  8
25  26  8

$$$$