49838870
  -OEChem-05042417422D

 51 55  0     0  0  0  0  0  0999 V2000
    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
    9.7260    4.7990    0.0000 O   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    3.0670    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
    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
   11.2260    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0920    4.4330    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
    8.7260    3.0670    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
    7.1962    2.5670    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
    6.3301    4.0670    0.0000 C   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    3.5670    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
    3.7320    0.5670    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
    2.8660    1.0670    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   -0.4330    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
    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
    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
   11.0655    4.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800    2.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7026    3.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7026    4.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800    5.0156    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
    6.3301    4.6870    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
    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
    2.3291    0.7570    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
  1 15  1  0  0  0  0
  1 17  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 14  2  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 29 32  1  0  0  0  0
 29 34  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 33  2  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49838870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAGAAAAWAAAAA8YIAAAAAAAFgB/AAAHwQQAAAADQiB3hAx0bLIEAisAyVydACD8K1lGjkJmDUwdNiIYPLgnZGUIQholQLIyacYicCeAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H17F3N4O2S/c25-24(26,27)16-5-2-6-17(12-16)28-21(33)15-4-1-3-14(11-15)18-9-10-19-22(29-18)34-23(30-19)31-20(32)13-7-8-13/h1-6,9-13H,7-8H2,(H,28,33)(H,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
VIMWIHHQFHJWKA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
482.10243146

> <PUBCHEM_MOLECULAR_FORMULA>
C24H17F3N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
482.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)C4=CC(=CC=C4)C(=O)NC5=CC=CC(=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)C4=CC(=CC=C4)C(=O)NC5=CC=CC(=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.10243146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  15  8
1  17  8
16  17  8
16  19  8
18  21  8
19  21  8
20  22  8
20  24  8
22  23  8
23  25  8
24  26  8
25  26  8
28  30  8
28  31  8
29  30  8
29  32  8
31  33  8
32  33  8
8  15  8
8  16  8
9  17  8
9  18  8

$$$$