24891764
  -OEChem-05042401292D

 66 67  0     0  0  0  0  0  0999 V2000
    7.7988    3.2181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   11.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   12.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579   10.9509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900   11.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240   13.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    4.9733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    5.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    6.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    7.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    8.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   11.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240   12.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    0.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6912    2.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912    2.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    6.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    5.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    5.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    6.3761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    7.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162    0.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4065    0.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7162    2.1400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065    1.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539    7.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    6.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    4.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    1.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9188    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2988    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    4.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    1.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    8.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    8.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    8.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0269   12.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 66  1  0  0  0  0
  6 34  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 43  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 18 24  2  0  0  0  0
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 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24891764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MYBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHwQQCAAADAjF3xS/uZ/MGgioAzb3bACCgC0xGrAJ2Lg4dJiIaOLgmZGUIAhokALoyCcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-2-[4-(hexylthio)phenyl]-3-imidazo[1,2-a]pyridinamine;2,2,2-trifluoroacetic acid

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3S.C2HF3O2/c1-3-5-7-10-18-27-20-14-12-19(13-15-20)22-23(24-16-6-4-2)26-17-9-8-11-21(26)25-22;3-2(4,5)1(6)7/h8-9,11-15,17,24H,3-7,10,16,18H2,1-2H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
ZCVJIVXKVUTLEH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
495.21673293

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCSC1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)NCCCC.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCSC1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)NCCCC.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
495.21673293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  14  8
17  26  8
18  24  8
18  25  8
22  30  8
23  28  8
23  29  8
24  28  8
25  29  8
26  32  8
30  32  8
7  10  8
7  17  8
7  22  8
9  14  8
9  17  8

$$$$