24891800
  -OEChem-04262403212D

 72 75  0     0  0  0  0  0  0999 V2000
   12.7988    3.2087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.9896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    4.2576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988    4.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    4.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5258    6.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2151    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    5.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    5.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580    7.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686    8.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2988    5.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6708    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1471    8.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    9.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114   10.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7899   10.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9188    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4064    2.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7161    2.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2737    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2737    1.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238    1.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8814    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7161    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4064    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888    3.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6088    6.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9888    6.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1325    6.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    6.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110    7.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754    6.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8357    5.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6088    6.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618    6.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    6.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339    6.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5612    8.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    9.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645    9.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974   10.5471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826   10.8811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 39  1  0  0  0  0
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  4 39  1  0  0  0  0
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  5 32  1  0  0  0  0
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 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
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 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
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 35 37  2  0  0  0  0
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 39 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24891800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MYBAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHwQQCAAADAzF3xa/v5/MHgioAzb3bACCiC0xOrAJ2Lo+fJiMbuLkuZuUMChswBPo6CeQ0IMOIAAAgAAAIABAAAEAAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-(3-cyclohexylsulfanyl-4-methoxy-phenyl)-6-methyl-imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(cyclohexylthio)-4-methoxyphenyl]-6-methyl-N-(phenylmethyl)-3-imidazo[1,2-a]pyridinamine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-(3-cyclohexylsulfanyl-4-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-cyclohexylsulfanyl-4-methoxy-phenyl)-6-methyl-N-(phenylmethyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[2-[3-(cyclohexylthio)-4-methoxy-phenyl]-6-methyl-imidazo[1,2-a]pyridin-3-yl]amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31N3OS.C2HF3O2/c1-20-13-16-26-30-27(28(31(26)19-20)29-18-21-9-5-3-6-10-21)22-14-15-24(32-2)25(17-22)33-23-11-7-4-8-12-23;3-2(4,5)1(6)7/h3,5-6,9-10,13-17,19,23,29H,4,7-8,11-12,18H2,1-2H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
NQUJZPKVMDCICD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
571.21164755

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
571.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC(=C(C=C4)OC)SC5CCCCC5)C=C1.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC(=C(C=C4)OC)SC5CCCCC5)C=C1.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
571.21164755

> <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>
17  18  8
17  19  8
18  20  8
19  23  8
20  24  8
21  22  8
23  24  8
25  27  8
26  29  8
27  30  8
29  30  8
31  34  8
31  35  8
34  36  8
35  37  8
36  38  8
37  38  8
8  22  8
8  25  8
8  26  8
9  21  8
9  25  8

$$$$