16745787
  -OEChem-04182420492D

 47 50  0     0  0  0  0  0  0999 V2000
    2.3269   -7.0010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.5378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.0010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    6.0010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    6.0010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -3.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -4.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -5.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -5.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -3.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -3.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -5.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -5.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -6.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 26  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 23  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 18 27  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 46  1  0  0  0  0
 31 32  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYBEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHwYQAAAADAqF3jCx0ZLIEAisAyVydACC8KllDzkJiDUwZtiIILLhn5GEIQholALIyacYiMCOAABCQAAAAAAAAISAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15ClF3N3OS/c24-17-7-9-18(10-8-17)29-22-30-20(13-32-22)14-3-2-6-19(12-14)28-21(31)15-4-1-5-16(11-15)23(25,26)27/h1-13H,(H,28,31)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
UUHURNAMUZNCIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
473.0576455

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15ClF3N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
473.9

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

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

> <PUBCHEM_CACTVS_TPSA>
82.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.0576455

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  12  8
10  15  8
11  12  8
11  16  8
13  23  8
14  20  8
14  22  8
15  19  8
16  19  8
18  20  8
18  24  8
2  21  8
2  23  8
22  25  8
24  25  8
26  28  8
26  29  8
28  30  8
29  31  8
30  32  8
31  32  8
8  13  8
8  21  8

$$$$