53299540
  -OEChem-04252422382D

 67 69  0     1  0  0  0  0  0999 V2000
    8.6648    2.2690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    9.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   10.7694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994    9.0373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315    9.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   11.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    4.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    1.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    4.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    5.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    4.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    6.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    6.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    1.4030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1648    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    9.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    4.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    5.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173    6.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    4.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    3.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    6.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    7.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    4.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    6.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    6.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    4.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7474    1.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    2.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2018    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1684   10.2134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 67  1  0  0  0  0
  6 35  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 47  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
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 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 53  1  0  0  0  0
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 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
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 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MYBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB8AAAHwQQCAAADCjF3xS/uZ/MGgioAzb3bACCgC0xGrAJ2Lg4dJiIaOLgmZGUIAhokALoyCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-7-methyl-2-(4-sec-butylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(butan-2-ylthio)phenyl]-N-cyclohexyl-7-methyl-3-imidazo[1,2-a]pyridinamine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-butan-2-ylsulfanylphenyl)-<I>N</I>-cyclohexyl-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-7-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-butan-2-ylsulfanylphenyl)-N-cyclohexyl-7-methyl-imidazo[1,2-a]pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexyl-[7-methyl-2-[4-(sec-butylthio)phenyl]imidazo[1,2-a]pyridin-3-yl]amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3S.C2HF3O2/c1-4-18(3)28-21-12-10-19(11-13-21)23-24(25-20-8-6-5-7-9-20)27-15-14-17(2)16-22(27)26-23;3-2(4,5)1(6)7/h10-16,18,20,25H,4-9H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
LPCFMQQYTHRNNS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
507.21673293

> <PUBCHEM_MOLECULAR_FORMULA>
C26H32F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
507.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)SC1=CC=C(C=C1)C2=C(N3C=CC(=CC3=N2)C)NC4CCCCC4.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)SC1=CC=C(C=C1)C2=C(N3C=CC(=CC3=N2)C)NC4CCCCC4.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.21673293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  17  8
18  21  8
19  24  8
19  25  8
20  23  8
21  22  8
22  23  8
24  26  8
25  27  8
26  29  8
27  29  8
30  32  3
8  16  8
8  18  8
8  20  8
9  17  8
9  18  8

$$$$