54691670
  -OEChem-05102421192D

 41 43  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
    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
   10.6279   -2.2189    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
    5.5443    1.1839    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
    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
   10.6279   -0.4869    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
   12.1279   -1.3529    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
    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
    8.6279   -0.4869    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   -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
    3.7320    1.9992    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    0.0501    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
   12.7479   -1.3529    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
    2.3291   -0.4308    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
   11.5910   -3.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -3.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -2.7749    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
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  3  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 16 21  2  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQQCAAADAyF2ACywYLAAgicBiVSUACjAYAhKhAIiBQAbMgIpiLgkZGEcAxm1AHo2Q+QgIAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O3S2/c1-9-4-3-5-12(10(9)2)20-15(24)8-25-18-11(7-19)16-17(26-18)13(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
AKPIMXGQVIIZCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
385.05548370

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

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

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

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.05548370

> <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  10  8
1  15  8
10  16  8
11  12  8
11  14  8
12  17  8
13  15  8
14  19  8
16  21  8
17  24  8
19  24  8
21  22  8
6  22  8
6  9  8
9  10  8
9  13  8

$$$$