54691674
  -OEChem-05092422392D

 36 38  0     0  0  0  0  0  0999 V2000
    5.5443   -0.8871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -1.0054    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -2.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -2.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4758   -0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3893   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.5590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225   -0.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371   -1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9557   -1.3855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6415   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  2  0  0  0  0
 10 23  2  0  0  0  0
 11 24  3  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABgAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEAB4AAAHgQYCAAADAyF2gCD0YLAAgi+BiVycACzAYJhKBkViBQwTMiIpiLgGBCEUAw23QPomQ6AAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)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>-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N5O3S3/c1-2-10-18-19-14(24-10)17-9(22)5-23-13-6(4-15)11-12(25-13)7(20)3-8(21)16-11/h3H,2,5H2,1H3,(H2,16,20,21)(H,17,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
PSMLCHRXUFVENY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
393.00240275

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N5O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NN=C(S1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NN=C(S1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.00240275

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  13  8
1  15  8
10  23  8
12  13  8
12  14  8
13  16  8
14  15  8
16  17  8
17  18  8
3  22  8
3  23  8
7  12  8
7  18  8
9  10  8
9  22  8

$$$$