54693345
  -OEChem-05221309442D

 43 45  0     0  0  0  0  0  0999 V2000
    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
   10.1279    0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -3.0849    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
    3.7320    1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7320   -0.6208    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
    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
    7.6279   -0.4869    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
   10.6279   -2.2189    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
   11.6279   -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
    5.8550    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.0849    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
   10.3179   -2.7558    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
   12.7479   -1.3529    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
   11.1648    0.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    1.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    1.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7479   -3.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -2.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 26  3  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  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
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQCAAADAyF2AKyx4LABgicBiVSUACjCYAhKhAIiBQHbMgOpiLksZuFcCxm1Bn4+Q/QUAMMAQAAAgAAEAACAAAEAAAgAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O5S2/c1-25-9-3-4-13(26-2)11(5-9)20-15(24)8-27-18-10(7-19)16-17(28-18)12(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PSIZKQLLXCUOIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
417.045313

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
417.4588

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.045313

> <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>
27

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  14  8
11  12  8
11  13  8
12  15  8
13  14  8
15  17  8
16  20  8
16  22  8
17  18  8
20  24  8
22  23  8
23  25  8
24  25  8
8  11  8
8  18  8

$$$$