54737228
  -OEChem-05072404232D

 31 33  0     0  0  0  0  0  0999 V2000
    5.5443   -0.8586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.6519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.8122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -0.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8 22  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYBgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHwQQCAAADAyF2AiwwYLAAgicBiVSUACjAYAhKBAIiBQATMgIpiLgERCEcAwm1AHomQ+AgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2,6-difluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,6-difluorophenyl)methylthio]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2,6-difluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-[(2,6-difluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2,6-bis(fluoranyl)phenyl]methylsulfanyl]-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2,6-difluorobenzyl)thio]-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-3-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H8F2N2O2S2/c16-9-2-1-3-10(17)8(9)6-22-15-7(5-18)13-14(23-15)11(20)4-12(21)19-13/h1-4H,6H2,(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IGSVMIRPJYIVAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
349.99952617

> <PUBCHEM_MOLECULAR_FORMULA>
C15H8F2N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)F)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)F)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)F

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.99952617

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  10  8
1  12  8
10  14  8
11  12  8
14  16  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  23  8
21  23  8
7  17  8
7  9  8
9  10  8
9  11  8

$$$$