68056997
  -OEChem-04202400052D

 49 52  0     1  0  0  0  0  0999 V2000
    3.3660    1.6760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.0560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706    0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0706   -0.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1244    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6542   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3812    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2742   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9706    1.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7919    1.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 17  2  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  2  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 27  1  0  0  0  0
 11 46  1  0  0  0  0
 12 27  2  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 23  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  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 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68056997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74YAAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgB/gAAHwAQAAAADCjBnhQ/8LfMEACoAzd3dACCgC03EqAJ2KG4dNiIaPLA3fGUJQholgLIyaccCQAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridyl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-pyrazinyl]ethyl]-6-imidazo[4,5-c]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-<I>N</I>-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-methyl-N-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-N-[1-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-N-[1-[5-[[5-(trifluoromethyl)-2-pyridyl]amino]pyrazin-2-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17F3N8O/c1-11(29-19(32)13-5-16-15(8-24-13)28-10-31(16)2)14-7-27-18(9-25-14)30-17-4-3-12(6-26-17)20(21,22)23/h3-11H,1-2H3,(H,29,32)(H,26,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ANQIGROKTGJHTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
442.14774168

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17F3N8O

> <PUBCHEM_MOLECULAR_WEIGHT>
442.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CN=C(C=N1)NC2=NC=C(C=C2)C(F)(F)F)NC(=O)C3=NC=C4C(=C3)N(C=N4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CN=C(C=N1)NC2=NC=C(C=C2)C(F)(F)F)NC(=O)C3=NC=C4C(=C3)N(C=N4)C

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.14774168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  23  8
10  25  8
12  27  8
12  31  8
13  16  3
14  18  8
14  19  8
15  23  8
17  19  8
18  22  8
25  26  8
27  28  8
28  30  8
29  30  8
29  31  8
6  14  8
6  21  8
7  18  8
7  21  8
8  17  8
8  22  8
9  15  8
9  26  8

$$$$