53312841
  -OEChem-05072401472D

 69 71  0     0  0  0  0  0  0999 V2000
    5.1494    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    5.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1648    6.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    9.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    6.6952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    8.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    7.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    9.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    7.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347   10.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   11.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    6.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    7.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    6.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    7.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   12.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    6.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    7.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648    6.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648    8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    4.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6648    7.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1648    8.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   10.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    9.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    9.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   10.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   11.4379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200   11.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   11.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    6.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    8.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    8.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    8.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   12.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   13.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   12.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    6.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    8.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4748    6.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4748    8.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    5.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548    4.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7018    4.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018    8.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4748    8.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    8.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    1.1760    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 25  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  2  0  0  0  0
  6 39  1  0  0  0  0
  6 69  1  0  0  0  0
  7 39  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 28  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 33  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  2  0  0  0  0
 31 60  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53312841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
689

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAQCAAADAzBnxY/vp/MHgCoA7b3bACCiC01MqAJ2KE+fNiMbvLEvZuUMShs0BPI6ae42PKOwAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[4-[3-(butylamino)-7-methyl-imidazo[1,2-a]pyridin-2-yl]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[4-[3-(butylamino)-7-methyl-2-imidazo[1,2-a]pyridinyl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
1-[4-[4-[3-(butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[4-[3-(butylamino)-7-methyl-imidazo[1,2-a]pyridin-2-yl]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[4-[3-(butylamino)-7-methyl-imidazo[1,2-a]pyridin-2-yl]-2-methoxy-phenyl]phenyl]ethanone;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29N3O2.C2HF3O2/c1-5-6-14-28-27-26(29-25-16-18(2)13-15-30(25)27)22-11-12-23(24(17-22)32-4)21-9-7-20(8-10-21)19(3)31;3-2(4,5)1(6)7/h7-13,15-17,28H,5-6,14H2,1-4H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
CMAIGDCWBPPJBV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
541.21884093

> <PUBCHEM_MOLECULAR_FORMULA>
C29H30F3N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
541.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC(=C(C=C3)C4=CC=C(C=C4)C(=O)C)OC.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC(=C(C=C3)C4=CC=C(C=C4)C(=O)C)OC.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
541.21884093

> <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  12  8
10  13  8
11  12  8
13  18  8
15  21  8
15  22  8
17  23  8
18  20  8
20  23  8
21  25  8
22  26  8
24  25  8
24  26  8
27  30  8
27  31  8
30  33  8
31  34  8
32  33  8
32  34  8
8  11  8
8  13  8
8  17  8

$$$$