60178483
  -OEChem-04262416342D

 43 45  0     0  0  0  0  0  0999 V2000
   10.5525    2.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -2.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718   -3.3181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -1.5860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0470    1.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038    0.5480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3834    0.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    2.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038   -0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5744    2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    2.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038   -2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0525    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    0.8580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -0.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9601    3.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -0.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038   -3.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    3.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    1.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0068   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    0.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    2.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    2.6921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    3.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  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 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60178483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAyh2BIxxoLABAioAidydAKCCAFhIhAJiABGbJgOJiLEuZ+HOCjk0BHI6AeQwAAOIAAAQAAAAABAAACAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(E)-[2-oxo-4-[3-(trifluoromethyl)anilino]-5-thiazolylidene]methyl]phenoxy]acetamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14F3N3O3S/c20-19(21,22)12-2-1-3-13(9-12)24-17-15(29-18(27)25-17)8-11-4-6-14(7-5-11)28-10-16(23)26/h1-9H,10H2,(H2,23,26)(H,24,25,27)/b15-8+

> <PUBCHEM_IUPAC_INCHIKEY>
MYGBMQNSMIWVST-OVCLIPMQSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
421.07079698

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
421.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)NC2=NC(=O)SC2=CC3=CC=C(C=C3)OCC(=O)N)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)NC\2=NC(=O)S/C2=C/C3=CC=C(C=C3)OCC(=O)N)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.07079698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  16  8
11  18  8
14  20  8
14  21  8
15  16  8
15  19  8
18  22  8
19  22  8
20  24  8
21  25  8
23  24  8
23  25  8

$$$$