71295800
  -OEChem-05092414052D

 58 61  0     0  0  0  0  0  0999 V2000
   11.9798    6.3590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6138    4.9930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9798    4.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2119    5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459    6.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    0.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9950    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798    5.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3459    5.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040    2.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    9.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7488    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 31  2  0  0  0  0
  5 38  1  0  0  0  0
  5 58  1  0  0  0  0
  6 38  2  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 44  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  8 46  1  0  0  0  0
  9 17  2  0  0  0  0
  9 24  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  2  0  0  0  0
 11 23  1  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  2  0  0  0  0
 16 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 45  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 32 34  1  0  0  0  0
 32 53  1  0  0  0  0
 33 35  2  0  0  0  0
 33 54  1  0  0  0  0
 34 36  2  0  0  0  0
 34 55  1  0  0  0  0
 35 36  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71295800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB/AAAHwAQCAAADAjBnxQ9+L7JkgCoAzb3fACCgC2xEqAJ2aA4dJiIaOLAmZGUIAholALIyCcQgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H19N5O.C2HF3O2/c31-25(29-20-10-6-18(7-11-20)17-4-2-1-3-5-17)30-21-12-8-19(9-13-21)22-14-15-26-24-23(22)27-16-28-24;3-2(4,5)1(6)7/h1-16H,(H,26,27,28)(H2,29,30,31);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
YWRMBUCZNCCMJU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
519.15182400

> <PUBCHEM_MOLECULAR_FORMULA>
C27H20F3N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
519.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)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=C(C=C1)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>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
519.15182400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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  17  8
10  26  8
12  14  8
12  19  8
13  15  8
13  16  8
14  17  8
15  20  8
16  21  8
18  20  8
18  21  8
19  24  8
22  27  8
22  28  8
23  29  8
23  30  8
25  32  8
25  33  8
27  29  8
28  30  8
32  34  8
33  35  8
34  36  8
35  36  8
7  14  8
7  26  8
9  17  8
9  24  8

$$$$