16745791
  -OEChem-04252406252D

 50 53  0     0  0  0  0  0  0999 V2000
    6.3776   -2.8314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -6.7907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9971    5.3938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    1.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737    2.4320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -1.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5468   -1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480   -0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939    5.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5695    3.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885    5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9762    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062    5.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7491    0.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125   -0.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080    1.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9714    0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    2.9336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    4.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6406    5.8435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928    4.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 27  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 35  1  0  0  0  0
  7 35  1  0  0  0  0
  8 24  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 40  1  0  0  0  0
 10 17  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16745791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IcBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHwQQAAAADAiF3hCx0ZLIEAisAyVydACC8KllCjkJiDUwZNiIILLgnZGEIQholALIyacYiMCOCAACQAAAAAAQAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(trifluoromethyl)-N-[4-[2-[3-(trifluoromethyl)anilino]thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(trifluoromethyl)-N-[4-[2-[3-(trifluoromethyl)anilino]-4-thiazolyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(trifluoromethyl)-<I>N</I>-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-(trifluoromethyl)-N-[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(trifluoromethyl)-N-[4-[2-[[3-(trifluoromethyl)phenyl]amino]-1,3-thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(trifluoromethyl)-N-[4-[2-[3-(trifluoromethyl)anilino]thiazol-4-yl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H15F6N3OS/c25-23(26,27)16-4-1-3-15(11-16)21(34)31-18-9-7-14(8-10-18)20-13-35-22(33-20)32-19-6-2-5-17(12-19)24(28,29)30/h1-13H,(H,31,34)(H,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
GQHHIKPBSIGRQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
507.08400226

> <PUBCHEM_MOLECULAR_FORMULA>
C24H15F6N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
507.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)NC4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)C(F)(F)F)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)NC4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
82.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.08400226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  21  8
1  27  8
11  14  8
11  21  8
12  15  8
12  16  8
13  18  8
13  19  8
14  27  8
15  18  8
16  19  8
17  23  8
17  28  8
20  26  8
20  29  8
22  23  8
22  30  8
25  26  8
25  31  8
28  32  8
29  33  8
30  32  8
31  33  8

$$$$