54691661
  -OEChem-05052420152D

 49 52  0     0  0  0  0  0  0999 V2000
    5.5443   -1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.4330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1279   -2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    3.5680    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 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 46  1  0  0  0  0
  5 18  2  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  9 29  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
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 17 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
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 20 37  1  0  0  0  0
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 21 28  1  0  0  0  0
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 26 43  1  0  0  0  0
 27 30  1  0  0  0  0
 27 44  1  0  0  0  0
 28 31  2  0  0  0  0
 28 45  1  0  0  0  0
 30 32  2  0  0  0  0
 30 47  1  0  0  0  0
 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEAB0AAAHgQQCAAADAyF2ACwwYLAAgicBiVSUACjAYAhKhAIiBwAbMgIpiLgkZGEcAxm1AHo2Q+QgAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17N3O3S3/c24-11-15-21-22(17(27)10-19(28)26-21)32-23(15)31-13-20(29)25-16-8-4-5-9-18(16)30-12-14-6-2-1-3-7-14/h1-10H,12-13H2,(H,25,29)(H2,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZXKXJXNGMODNCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
479.04320493

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17N3O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
479.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CSC2=CC=CC=C2NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CSC2=CC=CC=C2NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C#N

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.04320493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  17  8
15  16  8
15  23  8
16  24  8
17  18  8
21  27  8
21  28  8
23  25  8
24  26  8
25  26  8
27  30  8
28  31  8
30  32  8
31  32  8
7  10  8
7  18  8

$$$$