71295818
  -OEChem-04262422192D

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    5.2036    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6065    6.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   10.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6065    4.5602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   11.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7942    7.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9282    8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   13.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   13.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901    5.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   12.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   13.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   11.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282   10.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   13.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   14.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   13.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   15.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   14.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   15.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    7.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    6.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    9.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    9.1749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7991    6.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8101    5.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   12.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   14.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   11.2449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981   15.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 39  1  0  0  0  0
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  7 27  1  0  0  0  0
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  8 19  1  0  0  0  0
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 10 16  1  0  0  0  0
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 11 24  1  0  0  0  0
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 11 54  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71295818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHwAQCAAADAjBnxQ9+L7JkgC4Bzb3fACigC2xEqAJ2aA4dJiI6OLAmZGUIAholALIyC8QgMAOyAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-cyanophenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-cyanophenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-cyanophenyl)phenyl]-3-[4-(1<I>H</I>-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-cyanophenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-cyanophenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4-cyanophenyl)phenyl]-3-[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H18N6O.C2HF3O2/c27-15-17-1-3-18(4-2-17)19-5-9-21(10-6-19)31-26(33)32-22-11-7-20(8-12-22)23-13-14-28-25-24(23)29-16-30-25;3-2(4,5)1(6)7/h1-14,16H,(H,28,29,30)(H2,31,32,33);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
QVPIMUFZZHHAJT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
544.14707298

> <PUBCHEM_MOLECULAR_FORMULA>
C28H19F3N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
544.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC=C4)N=CN5.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC=C4)N=CN5.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.14707298

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  27  8
13  15  8
13  20  8
14  17  8
14  18  8
15  16  8
17  21  8
18  22  8
19  21  8
19  22  8
20  26  8
23  28  8
23  29  8
24  30  8
24  31  8
25  33  8
25  34  8
28  30  8
29  31  8
33  35  8
34  36  8
35  37  8
36  37  8
7  15  8
7  27  8
9  16  8
9  26  8

$$$$