54691656
  -OEChem-05132409402D

 36 38  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
    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
   12.6279   -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
    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
    7.6279   -0.0538    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
   10.1279   -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
   10.6279   -1.7859    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
   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
   12.1279   -2.6519    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
    2.3291    0.0022    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
    8.8179   -1.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -2.3228    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
    3.1951   -1.4978    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
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 31  1  0  0  0  0
  8 20  3  0  0  0  0
  9 26  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQCAAADAyF2ACwwYLAAgicBiVSUACjAYAhKhAIiBQAbMgIpiLgkZGEcAxm1AHo2Q+QgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H10N4O3S2/c18-6-9-2-1-3-10(4-9)20-14(24)8-25-17-11(7-19)15-16(26-17)12(22)5-13(23)21-15/h1-5H,8H2,(H,20,24)(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OBOFFTQBSKCCHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
382.01943254

> <PUBCHEM_MOLECULAR_FORMULA>
C17H10N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

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

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

> <PUBCHEM_CACTVS_TPSA>
180

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.01943254

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
1  13  8
10  11  8
10  12  8
11  14  8
12  13  8
14  15  8
15  16  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  10  8
6  16  8

$$$$