24892822
  -OEChem-04262401582D

 41 42  0     1  0  0  0  0  0999 V2000
   11.5263   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
 11  6  1  1  0  0  0
  6 35  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 28  3  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24892822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7McAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwIQCAAADE6hmDoyxoLABgCYBiVSUAKiCAAhJwAIiAFGbogPpibFs5uGOCjm9BHb6A+QwIAOiCAAQAAQAAAQQACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-(4-chloro-3-fluoro-phenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-(4-chloro-3-fluorophenoxy)-<I>N</I>-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-(4-chloranyl-3-fluoranyl-phenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxidanyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-(4-chloro-3-fluoro-phenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SSFVOEAXHZGTRJ-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
416.0550826

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13ClF4N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
416.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@](COC1=CC(=C(C=C1)Cl)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.0550826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  18  8
16  17  8
17  20  8
18  21  8
19  23  8
19  24  8
20  21  8
23  25  8
24  26  8
25  27  8
26  27  8
11  6  5

$$$$