24429063
  -OEChem-05032418282D

 53 55  0     0  0  0  0  0  0999 V2000
    6.3776    2.2115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2004    4.1546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3104    5.2537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014    3.2646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    4.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    4.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2059    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758    2.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    2.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    4.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    5.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -4.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -5.4643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -5.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 27  2  0  0  0  0
  8 30  2  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 39  1  0  0  0  0
 10 23  2  0  0  0  0
 10 27  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 47  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 27  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 29  1  0  0  0  0
 22 38  1  0  0  0  0
 24 28  1  0  0  0  0
 24 40  1  0  0  0  0
 25 30  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
 31 32  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24429063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
775

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAzh2BYzxoLABAioAiVSdAKCGAFhIhAJiIBO7MgPJiLEuZ+HOCrk1hHa6YeQwBAOIAABQAAAQABAAAKAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-2-[2-methoxy-4-[(Z)-[4-oxo-2-[3-(trifluoromethyl)anilino]thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-2-[2-methoxy-4-[(Z)-[4-oxo-2-[3-(trifluoromethyl)anilino]-5-thiazolylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-2-[2-methoxy-4-[(<I>Z</I>)-[4-oxo-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-2-[2-methoxy-4-[(Z)-[4-oxo-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-ylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-2-[2-methoxy-4-[(Z)-[4-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]amino]-1,3-thiazol-5-ylidene]methyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-2-[4-[(Z)-[4-keto-2-[3-(trifluoromethyl)anilino]-2-thiazolin-5-ylidene]methyl]-2-methoxy-phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20F3N3O4S/c1-3-26-19(29)12-32-16-8-7-13(9-17(16)31-2)10-18-20(30)28-21(33-18)27-15-6-4-5-14(11-15)22(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29)(H,27,28,30)/b18-10-

> <PUBCHEM_IUPAC_INCHIKEY>
CQVHUWJQMNTKFL-ZDLGFXPLSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
479.11266179

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20F3N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
479.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)C=C2C(=O)N=C(S2)NC3=CC=CC(=C3)C(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)/C=C\2/C(=O)N=C(S2)NC3=CC=CC(=C3)C(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.11266179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  15  8
12  18  8
13  14  8
13  20  8
14  15  8
16  22  8
16  24  8
18  20  8
21  22  8
21  26  8
24  28  8
26  28  8

$$$$