59513829
  -OEChem-05132410412D

 52 56  0     0  0  0  0  0  0999 V2000
    9.8349    4.1788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -4.7169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -3.3509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958   -4.3509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.7086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6103    2.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9889    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7619   -0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    4.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    1.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598    2.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    3.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    4.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    5.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
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  6  7  1  0  0  0  0
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  6 18  1  0  0  0  0
  7 14  2  0  0  0  0
  8 16  2  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
  9 47  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
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 31 34  1  0  0  0  0
 31 49  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 51  1  0  0  0  0
 36 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59513829

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ocAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHwAYAAAADAjBnhw90LbIEACqAzV3dACShCkxgqAZ2CA4ZJiIKOLA2dGEpAhonALIyCcQgMAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)-4-pyrimidinyl]-2-pyrazolo[1,5-a]pyridinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,2-trifluoro-<I>N</I>-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,2-tris(fluoranyl)-N-[3-[3-[2-[(3-fluorophenyl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,2-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H16F4N6O/c26-16-6-4-8-18(14-16)32-24-30-11-10-19(33-24)21-20-9-1-2-12-35(20)34-22(21)15-5-3-7-17(13-15)31-23(36)25(27,28)29/h1-14H,(H,31,36)(H,30,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
CXBVOBHLHAKKER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
492.13217180

> <PUBCHEM_MOLECULAR_FORMULA>
C25H16F4N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
492.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=NN2C=C1)C3=CC(=CC=C3)NC(=O)C(F)(F)F)C4=NC(=NC=C4)NC5=CC(=CC=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=NN2C=C1)C3=CC(=CC=C3)NC(=O)C(F)(F)F)C4=NC(=NC=C4)NC5=CC(=CC=C5)F

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.13217180

> <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>
11  27  8
11  28  8
12  13  8
12  14  8
13  17  8
15  19  8
15  20  8
16  24  8
17  21  8
18  23  8
19  22  8
20  25  8
21  23  8
22  26  8
24  28  8
25  26  8
29  31  8
29  32  8
31  34  8
32  35  8
34  36  8
35  36  8
6  13  8
6  18  8
6  7  8
7  14  8
8  16  8
8  27  8

$$$$