54734682
  -OEChem-05062417322D

 40 43  0     0  0  0  0  0  0999 V2000
    5.5443   -0.7141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -0.8367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -2.4462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    2.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -0.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -3.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267   -0.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267   -2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261    2.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    1.5906    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 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  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 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABgAAAAAAAAAAAAAAAAAWJAAAAwQAAAAAAAAFgB/AAAHgQQCAAADAyF3gCx0bLIEgisAyVydACD8allKjlJmD0wbNiIJrrg3ZGEcYxu1QPo2WeYFAAMAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]thio]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl]thio]-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12N4O4S3/c18-15(25)12-13-14(8(22)5-10(23)20-13)28-16(12)26-6-11(24)21-17-19-7-3-1-2-4-9(7)27-17/h1-5H,6H2,(H2,18,25)(H,19,21,24)(H2,20,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BWFLPWBEQJBHLO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
432.00206840

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N4O4S3

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.00206840

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  15  8
10  22  8
10  24  8
12  13  8
12  14  8
13  16  8
14  15  8
16  18  8
17  18  8
21  22  8
21  25  8
22  26  8
25  27  8
26  28  8
27  28  8
3  21  8
3  24  8
8  12  8
8  17  8

$$$$