54734437
  -OEChem-04252413402D

 33 35  0     0  0  0  0  0  0999 V2000
    9.8744    0.3647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -1.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMQBAAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHwQQCAAADAyF2AiywYLAAgiMAiVSUACDAIAhKhBIiB0AbMgIJiro0ZGEcAxm1AHo2QeQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-fluoro-4-methyl-phenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-fluoro-4-methylphenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-fluoro-4-methylphenyl)-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-fluoro-4-methylphenyl)-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-fluoranyl-4-methyl-phenyl)-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-fluoro-4-methyl-phenyl)-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11FN2O3S/c1-7-2-3-9(8(16)6-7)17-14(20)11-12(19)13-10(4-5-22-13)18-15(11)21/h2-6H,1H3,(H,17,20)(H2,18,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
YODROPBNBQOFKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
318.04744155

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
318.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NC(=O)C2=C(C3=C(C=CS3)NC2=O)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)NC(=O)C2=C(C3=C(C=CS3)NC2=O)O)F

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.04744155

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
1  9  8
10  11  8
10  12  8
14  16  8
15  18  8
15  19  8
17  20  8
17  21  8
18  20  8
19  21  8
6  12  8
6  8  8
8  14  8
8  9  8
9  11  8

$$$$