46942783
  -OEChem-04192415162D

 48 51  0     0  0  0  0  0  0999 V2000
    2.8660    1.9466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2510    4.0534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2976    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512    1.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6082    2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9404    3.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120   -0.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7116    0.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    1.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    3.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -4.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -4.0534    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 25  1  0  0  0  0
  2 29  1  0  0  0  0
  5 26  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 26  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
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 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
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 14 19  1  0  0  0  0
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 16 24  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
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 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 39  1  0  0  0  0
 24 28  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
712

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwQQAAAADAjB3wy/8Z/MGAqoAzd3dHDCgC0xGrAJ2Dg4dJiIaOLgmZGUIAholALIyCcQgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18FN3O3S/c1-14(27)25-20-11-17(15-5-9-19(10-6-15)30(2,28)29)13-26-21(12-24-22(20)26)16-3-7-18(23)8-4-16/h3-13H,1-2H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YPFNZWMJZRERKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
423.10529078

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

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

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

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.10529078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
11  17  8
13  15  8
14  18  8
14  19  8
16  23  8
16  24  8
18  21  8
19  22  8
20  21  8
20  22  8
23  27  8
24  28  8
27  29  8
28  29  8
6  11  8
6  12  8
6  9  8
7  17  8
7  9  8
9  13  8

$$$$