24891760
  -OEChem-05132406542D

 72 75  0     0  0  0  0  0  0999 V2000
    6.7988    3.2087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   12.0752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   13.4412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164   11.7092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484   12.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   14.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    7.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    8.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    7.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    9.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    7.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    5.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    5.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    5.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   12.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   13.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    6.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    8.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    8.8787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532    6.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    6.6588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    9.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    9.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    8.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291    7.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018    9.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    9.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888    2.8796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    2.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    2.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    1.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    1.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    6.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    6.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    6.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8358    5.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    6.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    6.1167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   12.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
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  5 36  1  0  0  0  0
  6 38  1  0  0  0  0
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  7 38  2  0  0  0  0
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  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
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 13 43  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
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 29 34  2  0  0  0  0
 29 63  1  0  0  0  0
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 33 66  1  0  0  0  0
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 35 68  1  0  0  0  0
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 36 71  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24891760

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MYBAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB8AAAHwQQCAAADCzF3xa/v5/MHgioAzb3bACCiC0xOrAJ2Lo+fJiMbuLkuZuUMChs0BPo6CeQ0IMOIAAAgAAAIABAAAEAAABAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33N3OS.C2HF3O2/c1-30-22-16-15-19(18-23(22)31-21-12-6-3-7-13-21)25-26(27-20-10-4-2-5-11-20)29-17-9-8-14-24(29)28-25;3-2(4,5)1(6)7/h8-9,14-18,20-21,27H,2-7,10-13H2,1H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
WSAHZCTYIBDNHV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
549.22729761

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
549.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=C(N3C=CC=CC3=N2)NC4CCCCC4)SC5CCCCC5.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=C(N3C=CC=CC3=N2)NC4CCCCC4)SC5CCCCC5.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
549.22729761

> <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  24  8
10  27  8
23  24  8
25  28  8
25  30  8
26  28  8
26  31  8
27  32  8
29  34  8
30  33  8
31  33  8
32  35  8
34  35  8
9  23  8
9  27  8
9  29  8

$$$$