54691636
  -OEChem-05092411142D

 38 40  0     0  0  0  0  0  0999 V2000
    5.5443    0.0074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.8122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -3.1519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279   -3.5180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    3.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179    0.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379    0.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -0.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 11 28  3  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  0  0  0  0
 24 27  1  0  0  0  0
 24 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHwQQCAAADAyF2BCwwYLAAgicBiVSUACjAYAhKhAIiBQAbMgIpiLgkZGEcAxm1AHo2Q+QgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-cyano-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridin-2-yl)sulfanyl]-<I>N</I>-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H10F3N3O3S2/c18-17(19,20)9-3-1-2-4-10(9)22-13(26)7-27-16-8(6-21)14-15(28-16)11(24)5-12(25)23-14/h1-5H,7H2,(H,22,26)(H2,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GDSGMLDIIABIBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
425.01156802

> <PUBCHEM_MOLECULAR_FORMULA>
C17H10F3N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
425.4

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

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

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.01156802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
1  15  8
12  13  8
12  14  8
13  16  8
14  15  8
16  20  8
17  18  8
17  23  8
18  24  8
20  21  8
23  26  8
24  27  8
26  27  8
9  12  8
9  21  8

$$$$