54693371
  -OEChem-05122419212D

 40 42  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
   12.4758   -0.7266    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
   11.6667   -2.3144    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
   14.1983   -0.5456    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
    8.6279   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119   -0.9523    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
   14.5450   -0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7523   -0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0426   -1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8353   -1.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -1.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6783   -1.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3640   -0.3859    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
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 12 25  3  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693371

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABwAAAAAAAAAAAAAAAAAWJAAAAgAAAAAAAAAEAB4AAAHgQYCAAADAyF2ACD0YLAAgi+BiVScACzAYJhKBkFiBQATMiIpiLgGBCEUAw21QPomQ6AAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N5O3S4/c1-2-3-24-15-20-19-14(27-15)18-10(23)6-25-13-7(5-16)11-12(26-13)8(21)4-9(22)17-11/h4H,2-3,6H2,1H3,(H2,17,21,22)(H,18,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OVOJYWUNBMEBPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
438.99012399

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N5O3S4

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCSC1=NN=C(S1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCSC1=NN=C(S1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N

> <PUBCHEM_CACTVS_TPSA>
235

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.99012399

> <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  14  8
1  16  8
10  11  8
10  26  8
11  27  8
13  14  8
13  15  8
14  17  8
15  16  8
17  18  8
18  19  8
4  26  8
4  27  8
8  13  8
8  19  8

$$$$