59506984
  -OEChem-04262411232D

 56 60  0     0  0  0  0  0  0999 V2000
   10.7404   -2.9878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -0.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8241   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6901   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6901   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8241   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6636   -0.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780   -2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3007   -1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3007   -0.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4780   -0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  2  0  0  0  0
  6 30  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 42  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 33 54  1  0  0  0  0
 34 35  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59506984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
813

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAGAAAAWAAAAA8YIAAAAAAAFgB/AAAHwQQAAAADQiB3hQz8bPIEAisAydydACD8K1lGjkJmDU4dNiIYPLg3dGUIQholQLIyacYiECOAAACAAQAAAAAAAQACAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20F3N5O2S/c1-33(20-11-10-19-23(31-20)36-24(30-19)32-21(34)14-8-9-14)18-7-3-6-17(13-18)29-22(35)15-4-2-5-16(12-15)25(26,27)28/h2-7,10-14H,8-9H2,1H3,(H,29,35)(H,30,32,34)

> <PUBCHEM_IUPAC_INCHIKEY>
PWFJODOFZLDJIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
511.12898056

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20F3N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
511.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=NC2=C(C=C1)N=C(S2)NC(=O)C3CC3)C4=CC=CC(=C4)NC(=O)C5=CC(=CC=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=NC2=C(C=C1)N=C(S2)NC(=O)C3CC3)C4=CC=CC(=C4)NC(=O)C5=CC(=CC=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
511.12898056

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  16  8
1  18  8
10  18  8
10  19  8
17  18  8
17  20  8
19  21  8
20  21  8
22  23  8
22  26  8
23  24  8
24  27  8
26  28  8
27  28  8
29  31  8
29  33  8
31  32  8
32  34  8
33  35  8
34  35  8
8  16  8
8  17  8

$$$$