56338936
  -OEChem-06191307532D

 49 51  0     0  0  0  0  0  0999 V2000
    5.5686   -1.6778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -7.0384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -5.3063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -2.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    4.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -3.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    5.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -1.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -0.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    1.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190   -0.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    2.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    3.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    4.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    6.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8096    5.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    5.3806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    6.7862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    7.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806    7.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  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 18  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 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  2  0  0  0  0
  9 27  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 46  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 30 31  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56338936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAzh2BYzxoLABAioAiVSdAKCGAFhIhAJiIBObMgOJiLEuZ+HOCjk1hHY6YeQwAAOIAAAQAAAAABAAACAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-2-[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]phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18F3N3O3S/c1-2-25-18(28)12-30-16-8-6-13(7-9-16)10-17-19(29)27-20(31-17)26-15-5-3-4-14(11-15)21(22,23)24/h3-11H,2,12H2,1H3,(H,25,28)(H,26,27,29)/b17-10-

> <PUBCHEM_IUPAC_INCHIKEY>
FMRLSXVNPLLFHF-YVLHZVERSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
449.102097

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.44613

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.102097

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  19  8
12  20  8
12  21  8
13  14  8
13  22  8
18  23  8
18  24  8
19  25  8
20  23  8
21  24  8
22  25  8

$$$$