71295788
  -OEChem-04182419362D

 59 62  0     0  0  0  0  0  0999 V2000
   12.3090    6.3590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9429    4.9930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3090    4.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6750    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7404    0.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8090    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6750    5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9331    2.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    7.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    6.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   11.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    9.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0779    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 32  2  0  0  0  0
  5 37  1  0  0  0  0
  5 58  1  0  0  0  0
  6 39  1  0  0  0  0
  6 59  1  0  0  0  0
  7 39  2  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  8 45  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
  9 46  1  0  0  0  0
 10 18  2  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 29  2  0  0  0  0
 12 24  1  0  0  0  0
 12 32  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
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 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
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 26 47  1  0  0  0  0
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 27 48  1  0  0  0  0
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 36 57  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71295788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHwAQCAAADAzBnxQ9/r7JkgCoAzb3fACCgC2xMqAJ2aA+fJiIbuLCmZOUcAhs1BPI2CeQwPAOqAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H19N5O2.C2HF3O2/c31-21-11-5-17(6-12-21)16-1-7-19(8-2-16)29-25(32)30-20-9-3-18(4-10-20)22-13-14-26-24-23(22)27-15-28-24;3-2(4,5)1(6)7/h1-15,31H,(H,26,27,28)(H2,29,30,32);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
AQUILNPBZWGANH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
535.14673862

> <PUBCHEM_MOLECULAR_FORMULA>
C27H20F3N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
535.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CC=C(C=C2)O)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=C1C2=CC=C(C=C2)O)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC=C4)N=CN5.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
535.14673862

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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  18  8
10  26  8
11  18  8
11  29  8
13  15  8
13  20  8
14  16  8
14  17  8
15  18  8
16  21  8
17  22  8
19  21  8
19  22  8
20  26  8
23  27  8
23  28  8
24  30  8
24  31  8
25  33  8
25  34  8
27  30  8
28  31  8
33  35  8
34  36  8
35  37  8
36  37  8
8  15  8
8  29  8

$$$$