53313034
  -OEChem-04192410352D

 65 67  0     1  0  0  0  0  0999 V2000
    7.7988    3.1350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6004   11.4403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   12.8063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   11.0742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   11.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   13.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    4.0010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8580    5.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    6.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    7.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    8.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    7.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    8.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4664   11.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   12.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    5.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    5.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    5.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    4.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912    3.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    3.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    4.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    5.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    5.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    4.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    4.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088    5.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    5.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    7.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9826    9.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8358    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354   12.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53313034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwQQCAAADAzF3xa/v5/MHgioAzb3bACCiC0xOrAJ2Lo+fJiMbuLkuZuUMChswBPo6Cew0LIOEAABAAAAIAAgAAIAAABAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3OS.C2HF3O2/c1-4-18(2)30-22-14-13-20(16-21(22)29-3)24-25(26-17-19-10-6-5-7-11-19)28-15-9-8-12-23(28)27-24;3-2(4,5)1(6)7/h5-16,18,26H,4,17H2,1-3H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
LEPDBHFTCYDLSW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
531.18034742

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
531.6

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.18034742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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  12  8
10  14  8
11  12  8
13  17  8
13  19  8
14  23  8
15  26  3
17  22  8
18  22  8
18  24  8
19  24  8
20  27  8
23  28  8
25  30  8
25  31  8
27  28  8
30  32  8
31  33  8
32  34  8
33  34  8
8  11  8
8  14  8
8  20  8

$$$$