54691673
  -OEChem-05112401152D

 30 32  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
   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
   11.6667   -2.3144    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
    8.6279   -0.9484    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
   10.1279   -1.8144    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
    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
    8.8179   -2.3513    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
   12.1683   -0.9500    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 29  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  2  0  0  0  0
 10 21  3  0  0  0  0
 11 23  2  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 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzsABgAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEAB4AAAHgQYCAAADAyF2ASF0YLAAgi+BiVTcACzAYJhqBkFiBQATMiIpiLgGBCEUAw21QPomQ6AAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H7N5O3S3/c13-2-5-9-10(6(18)1-7(19)15-9)23-11(5)21-3-8(20)16-12-17-14-4-22-12/h1,4H,3H2,(H2,15,18,19)(H,16,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
PQPVKPUSPFHSSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
364.97110262

> <PUBCHEM_MOLECULAR_FORMULA>
C12H7N5O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C2=C(C(=C(S2)SCC(=O)NC3=NN=CS3)C#N)NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C2=C(C(=C(S2)SCC(=O)NC3=NN=CS3)C#N)NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.97110262

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
11  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  11  8
9  22  8

$$$$