70789348
  -OEChem-04242419092D

 53 56  0     0  0  0  0  0  0999 V2000
   10.8964    1.1830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.6775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284   -2.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -3.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2624   -1.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3964    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3964    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.7237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3605    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4333   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6274   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0314    1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    2.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8974    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0505    3.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.6696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  8 21  2  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 10 44  1  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 34  2  0  0  0  0
 32 50  1  0  0  0  0
 33 35  2  0  0  0  0
 33 51  1  0  0  0  0
 34 35  1  0  0  0  0
 34 52  1  0  0  0  0
 35 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
822

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHwQQQAAADAiF3hCz0ZLIEAqsAyVydHDC8LllCjkJiD0wZNiIILqg3ZGEIYhokQIIyecYiICOUAAAQAACAACgAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-phenylthiazol-2-yl)-2-(p-tolylsulfonylamino)-4-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-2-thiazolyl)-4-(trifluoromethyl)benzamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-phenylthiazol-2-yl)-2-(tosylamino)-4-(trifluoromethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H18F3N3O3S2/c1-15-7-10-18(11-8-15)35(32,33)30-20-13-17(24(25,26)27)9-12-19(20)22(31)29-23-28-21(14-34-23)16-5-3-2-4-6-16/h2-14,30H,1H3,(H,28,29,31)

> <PUBCHEM_IUPAC_INCHIKEY>
QZUGMNXETPARLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
517.07416828

> <PUBCHEM_MOLECULAR_FORMULA>
C24H18F3N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
517.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.07416828

> <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>
11  27  8
11  28  8
12  13  8
12  15  8
13  17  8
14  19  8
14  20  8
15  16  8
16  18  8
17  18  8
19  23  8
2  27  8
2  30  8
20  24  8
22  23  8
22  24  8
28  30  8
29  31  8
29  32  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$