44233102
  -OEChem-04252411542D

 43 45  0     0  0  0  0  0  0999 V2000
    4.0000   -2.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  2  0  0  0  0
  5 28  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 36  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  2  0  0  0  0
 10 20  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 21  2  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 26  2  0  0  0  0
 23 35  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 38  1  0  0  0  0
 28 29  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44233102

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAAB8AAAHwAQAAAADAzBnhQ/8JLIEACoA7d3dACCgC03EiAI2CG4dNiIYPrAlbGUIYhglALIyecYiYAeAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazin-2-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[5-amino-6-[oxo-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrazinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazin-2-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[5-amino-6-[6-(trifluoromethyl)pyridine-3-carbonyl]pyrazin-2-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[5-azanyl-6-[6-(trifluoromethyl)pyridin-3-yl]carbonyl-pyrazin-2-yl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[5-amino-6-[6-(trifluoromethyl)nicotinoyl]pyrazin-2-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14F3N5O2/c1-10(28)26-13-4-2-3-11(7-13)14-9-25-18(23)16(27-14)17(29)12-5-6-15(24-8-12)19(20,21)22/h2-9H,1H3,(H2,23,25)(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
HTUZMMRYSSKSNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
401.10995919

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=C(C=C3)C(F)(F)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=CC(=C1)C2=CN=C(C(=N2)C(=O)C3=CN=C(C=C3)C(F)(F)F)N

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.10995919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  13  8
11  16  8
12  21  8
13  15  8
14  20  8
15  19  8
16  22  8
17  23  8
17  24  8
19  22  8
23  26  8
25  26  8
6  12  8
6  14  8
8  20  8
8  21  8
9  24  8
9  25  8

$$$$