53313033
  -OEChem-04182422362D

 61 63  0     1  0  0  0  0  0999 V2000
    6.7988    1.4860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   11.5233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   12.8893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   11.1572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   12.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   13.5233    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
    3.7988    3.2181    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
    7.7988    1.4860    0.0000 C   0  0  3  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
    5.2988    2.3521    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
    6.2988    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.6200    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
    5.2988    4.0841    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
    6.7988    3.2181    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
    8.2988    2.3521    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
    0.5369    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    0.6200    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
    4.1472    6.8744    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
    4.4579    7.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579   12.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   12.5233    0.0000 C   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
    7.4888    2.0230    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
    4.9888    1.8151    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
    7.7162    0.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065    0.0094    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
    4.9888    4.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4188    3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8358    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.6620    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
    6.6088    4.6210    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
    9.2988    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    1.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    7.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5613    6.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    8.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    7.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    9.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269   12.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  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
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  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
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 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
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 17 24  2  0  0  0  0
 17 41  1  0  0  0  0
 18 23  2  0  0  0  0
 19 28  1  0  0  0  0
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 30 57  1  0  0  0  0
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 31 58  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53313033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwQQCAAADAjF3xS/uZ/MGgioAzb3bACCgC0xGrAJ2Lg4dJiIaOLgmZGUIAhogALoyCcQgIAOAAAAgAAAAAAAAAEAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-2-(3-butan-2-ylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-(3-butan-2-ylsulfanylphenyl)imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3S.C2HF3O2/c1-3-18(2)28-21-13-9-12-20(16-21)23-24(25-17-19-10-5-4-6-11-19)27-15-8-7-14-22(27)26-23;3-2(4,5)1(6)7/h4-16,18,25H,3,17H2,1-2H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
RKJUHJDEAMSTDE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
501.16978274

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
501.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)SC1=CC=CC(=C1)C2=C(N3C=CC=CC3=N2)NCC4=CC=CC=C4.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)SC1=CC=CC(=C1)C2=C(N3C=CC=CC3=N2)NCC4=CC=CC=C4.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.16978274

> <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>
10  11  8
12  20  8
13  16  8
13  21  8
14  25  3
16  18  8
17  24  8
18  23  8
20  27  8
21  26  8
22  29  8
22  30  8
23  26  8
24  27  8
29  31  8
30  32  8
31  33  8
32  33  8
7  10  8
7  12  8
7  17  8
9  11  8
9  12  8

$$$$