54691651
  -OEChem-05052412062D

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    5.5443   -0.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -1.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1279   -1.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    3.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179    0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379    0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179   -3.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -3.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0910   -2.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9379   -2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -1.9089    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 15  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  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
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 12 26  1  0  0  0  0
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 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 23  2  0  0  0  0
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 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQCAAADAyF2AKyx4LABgicBiVSUACjCYAhKhAIiBQGbMgMpiLksZuEcCxm1BHo+Q+wwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O4S2/c1-9-5-10(25-2)3-4-12(9)20-15(24)8-26-18-11(7-19)16-17(27-18)13(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
COIUIGCENKCFLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
401.05039832

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)OC)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)OC)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.05039832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
12  13  8
14  16  8
14  21  8
15  18  8
16  20  8
18  19  8
20  23  8
21  24  8
23  24  8
7  10  8
7  19  8

$$$$