53299512
  -OEChem-05082414322D

 75 78  0     0  0  0  0  0  0999 V2000
    7.6648    3.2087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   12.0752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   13.4413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   11.7092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    4.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   12.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   14.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    6.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    4.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    7.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    8.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    7.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    9.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777    7.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    8.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1648    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    4.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4030    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53299512

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <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)-7-methyl-imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-2-(3-cyclohexylsulfanyl-4-methoxy-phenyl)-7-methyl-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]-7-methyl-imidazo[1,2-a]pyridin-3-yl]amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35N3OS.C2HF3O2/c1-19-15-16-30-25(17-19)29-26(27(30)28-21-9-5-3-6-10-21)20-13-14-23(31-2)24(18-20)32-22-11-7-4-8-12-22;3-2(4,5)1(6)7/h13-18,21-22,28H,3-12H2,1-2H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
JTHBESPAKLWRMN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
563.24294768

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
563.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=NC(=C(N2C=C1)NC3CCCCC3)C4=CC(=C(C=C4)OC)SC5CCCCC5.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=NC(=C(N2C=C1)NC3CCCCC3)C4=CC(=C(C=C4)OC)SC5CCCCC5.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
563.24294768

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

$$$$