54691678
  -OEChem-04262415242D

 37 40  0     0  0  0  0  0  0999 V2000
   14.2558   -0.7189    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.7916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.0131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -0.9142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115   -2.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3898   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -0.0989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5238   -3.3389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267   -2.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  2  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 33  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 28  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 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 24 26  2  0  0  0  0
 24 34  1  0  0  0  0
 25 27  2  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABgEAAAAAAAAAAAAAAAAWJAAAAwQAAAAAAAAFgB/AAAHgRQCAABrAyF3gCx0bLIEgi8ByVydACj8alhKj1JmDwwbPiIpqLgmZGEcAxu1QPo2z+QAAAMAAAgAAgAAQAAAEAAEAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(6-bromo-1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4<I>H</I>-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(6-bromanyl-1,3-benzothiazol-2-yl)-2-[(3-cyano-7-oxidanyl-5-oxidanylidene-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-keto-4H-thieno[3,2-b]pyridin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H9BrN4O3S3/c18-7-1-2-9-11(3-7)27-17(20-9)22-13(25)6-26-16-8(5-19)14-15(28-16)10(23)4-12(24)21-14/h1-4H,6H2,(H,20,22,25)(H2,21,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HOCWESIGOJJCOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
491.90202

> <PUBCHEM_MOLECULAR_FORMULA>
C17H9BrN4O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
493.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1Br)SC(=N2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1Br)SC(=N2)NC(=O)CSC3=C(C4=C(S3)C(=CC(=O)N4)O)C#N

> <PUBCHEM_CACTVS_TPSA>
197

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.90202

> <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>
10  20  8
10  22  8
12  13  8
12  14  8
13  16  8
14  15  8
16  17  8
17  18  8
19  20  8
19  24  8
2  13  8
2  15  8
20  25  8
24  26  8
25  27  8
26  27  8
4  19  8
4  22  8
8  12  8
8  18  8

$$$$