53092284
  -OEChem-05122416152D

 49 52  0     0  0  0  0  0  0999 V2000
   10.7404   -2.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331   -0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9441    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
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  7 20  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 45  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
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 28 30  2  0  0  0  0
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 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53092284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
779

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHwQQAAAADAzl2A6zxoPABAioAiVWdAKCGAFhIgAJiABPbMgOJiLEuZ+HOCjk1hHY6UeQwAAOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-fluorophenoxy)-N-[5-methyl-2-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-fluorophenoxy)-N-[5-methyl-2-[(5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-fluorophenoxy)-<I>N</I>-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4-fluorophenoxy)-N-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-fluoranylphenoxy)-N-[5-methyl-2-[(5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-fluorophenoxy)-N-[2-[(5-ketothiazolo[3,2-a]pyrimidin-7-yl)methoxy]-5-methyl-phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18FN3O4S/c1-14-2-7-19(30-12-16-11-21(28)26-8-9-31-22(26)24-16)18(10-14)25-20(27)13-29-17-5-3-15(23)4-6-17/h2-11H,12-13H2,1H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
IHGHQUKYKUFWGM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
439.10020540

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18FN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=CSC3=N2)NC(=O)COC4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=CSC3=N2)NC(=O)COC4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.10020540

> <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>
1  17  8
1  25  8
10  11  8
10  15  8
11  16  8
13  19  8
14  15  8
14  18  8
16  18  8
19  20  8
22  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  17  8
7  20  8
7  22  8
9  13  8
9  17  8

$$$$