10203018
  -OEChem-05221313272D

 48 51  0     0  0  0  0  0  0999 V2000
    2.0000    4.6537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.2876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.0197    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    3.1537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    3.9584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    0.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -1.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -0.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -2.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494   -3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1136    1.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -1.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    1.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1839    4.5566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -2.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -3.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6168    0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    1.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    4.5566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -4.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -3.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742   -5.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 42  1  0  0  0  0
 10 25  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 27  2  0  0  0  0
 20 35  1  0  0  0  0
 21 28  1  0  0  0  0
 21 38  1  0  0  0  0
 22 29  2  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 26 30  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 43  1  0  0  0  0
 28 31  2  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10203018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ocAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHwAYCAAADAjhnh490LbIEgCiAzRnZACShCkxgqAZ2KA4ZJiIOOLA2dGE5AhqmALIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-3-pyrazolo[1,5-a]pyridinyl]-2-pyrimidinyl]amino]-1-propanol

> <PUBCHEM_IUPAC_NAME>
3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17F4N5O/c22-15-5-2-13(3-6-15)19-18(16-8-10-27-20(28-16)26-9-1-11-31)17-7-4-14(21(23,24)25)12-30(17)29-19/h2-8,10,12,31H,1,9,11H2,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JIIWFBWSAHKMIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
431.136923

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17F4N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
431.386193

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=NN3C=C(C=CC3=C2C4=NC(=NC=C4)NCCCO)C(F)(F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=NN3C=C(C=CC3=C2C4=NC(=NC=C4)NCCCO)C(F)(F)F)F

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.136923

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
10  27  8
11  12  8
11  13  8
12  15  8
14  20  8
15  19  8
16  18  8
17  21  8
17  22  8
18  19  8
20  27  8
21  28  8
22  29  8
28  31  8
29  31  8
6  12  8
6  16  8
6  7  8
7  13  8
8  14  8
8  25  8

$$$$