49839581
  -OEChem-04272400302D

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    8.1424    2.2622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -4.7990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    4.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    3.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0360    2.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    3.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8460    3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  2  0  0  0  0
  6 31  2  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
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 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
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 23 38  1  0  0  0  0
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 26 41  1  0  0  0  0
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 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
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 32 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49839581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHwQQAAAADAiB3hAz0bLIEAisAyVydACD8K1lGjkJmDUwdNiIYPLgnZGUIQholQLIyacYicCeAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-acetamido-5-thiazolo[5,4-b]pyridinyl)-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-<I>N</I>-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-acetamidothiazolo[5,4-b]pyridin-5-yl)-N-[3-(trifluoromethyl)phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15F3N4O2S/c1-12(30)26-21-29-18-9-8-17(28-20(18)32-21)13-4-2-5-14(10-13)19(31)27-16-7-3-6-15(11-16)22(23,24)25/h2-11H,1H3,(H,27,31)(H,26,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
QLVMEUYXCGGOOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
456.08678139

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15F3N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
456.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=NC2=C(S1)N=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=NC2=C(S1)N=C(C=C2)C3=CC(=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.08678139

> <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>
1  17  8
1  27  8
11  14  8
11  16  8
12  18  8
13  14  8
13  20  8
15  17  8
15  22  8
16  23  8
18  22  8
19  25  8
19  26  8
20  23  8
24  25  8
24  28  8
26  29  8
28  29  8
7  12  8
7  17  8
9  15  8
9  27  8

$$$$