49791415
  -OEChem-05112418092D

 52 55  0     0  0  0  0  0  0999 V2000
    2.8660    2.2156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    2.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8974    3.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   -0.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7116    1.2156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    2.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330    3.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4867    3.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900    4.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    3.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 20  1  0  0  0  0
  1 29  1  0  0  0  0
  2 25  1  0  0  0  0
  2 31  1  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
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 10 15  1  0  0  0  0
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 11 17  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
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 27 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
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 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQQAAAADAzB3wa/95/MHAqoAzd3dHDCiC0xOrAJ2Dg+fJiMbuLkuZuUMChs1BPI6Cew0PIOkAABAAAAAAAgAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)-8-imidazo[1,2-a]pyridinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-(4-mesylphenyl)-3-(3-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O4S/c1-15(27)25-21-12-18(16-7-9-20(10-8-16)31(3,28)29)14-26-22(13-24-23(21)26)17-5-4-6-19(11-17)30-2/h4-14H,1-3H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YSXZLANAZHAUTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
435.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC(=CC=C3)OC)C4=CC=C(C=C4)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC(=CC=C3)OC)C4=CC=C(C=C4)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.12527733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  14  8
11  17  8
13  14  8
15  18  8
15  19  8
16  23  8
16  24  8
18  21  8
19  22  8
20  21  8
20  22  8
23  25  8
24  26  8
25  28  8
26  28  8
6  11  8
6  12  8
6  9  8
7  17  8
7  9  8
9  13  8

$$$$