55811838
  -OEChem-04192418562D

 46 47  0     0  0  0  0  0  0999 V2000
    5.4071   -1.8335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    6.9213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    6.4145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    5.6010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    3.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.8335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    2.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    3.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531    5.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    4.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    4.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.2313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 22  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  2  0  0  0  0
  8 24  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  2  0  0  0  0
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 17 21  1  0  0  0  0
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 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55811838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwQQAAAADAzF3hayh5LIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-oxidanylidene-2-[2,2,2-tris(fluoranyl)ethylamino]ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-keto-2-(2,2,2-trifluoroethylamino)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18F3N3O4S/c1-26-12-4-3-10(5-13(12)27-2)16-23-11(8-28-16)6-14(24)21-7-15(25)22-9-17(18,19)20/h3-5,8H,6-7,9H2,1-2H3,(H,21,24)(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IIGHGZBDKHUJPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
417.09701172

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18F3N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC(=O)NCC(F)(F)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC(=O)NCC(F)(F)F)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.09701172

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  15  8
1  20  8
13  20  8
14  17  8
14  19  8
17  21  8
19  23  8
21  22  8
22  23  8
9  13  8
9  15  8

$$$$