46944229
  -OEChem-05052407412D

 48 51  0     0  0  0  0  0  0999 V2000
    8.5190    3.5782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4695    3.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685    3.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297    4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -1.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    0.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    2.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    2.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    4.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0223    5.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2403    4.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.5287    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 27  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
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 13 17  1  0  0  0  0
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 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  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
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 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>
46944229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
DELFLPGJXRBLKO-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)S(=O)(=O)C)C4=CC(=CC=C4)F

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

> <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
11  18  8
11  19  8
12  15  8
13  14  8
13  15  8
17  23  8
17  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  10  8
6  14  8
6  9  8
7  10  8
7  16  8
9  16  8

$$$$