54691564
  -OEChem-04252407482D

 36 38  0     0  0  0  0  0  0999 V2000
   13.1279   -1.1550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.3818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910   -3.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -3.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 23  2  0  0  0  0
 19 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgEAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgRQCAABrAyF2gCz8ZLIEgisAidydACC8alhKjwJmAQgbOiIJCLAmZGEYAhqlQLI2xcQgAAOAAAgQAAAgAAAAECAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-bromo-3-methyl-phenyl)-2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-bromo-3-methylphenyl)-2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-bromanyl-3-methyl-phenyl)-2-[(7-oxidanyl-5-oxidanylidene-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-bromo-3-methyl-phenyl)-2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12BrN3O3S2/c1-7-4-8(2-3-9(7)16)17-12(22)6-23-15-19-14-13(24-15)10(20)5-11(21)18-14/h2-5H,6H2,1H3,(H,17,22)(H2,18,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
MYBAQEIMUNHDBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
424.95035

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12BrN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
426.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O)Br

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.95035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
10  13  8
12  16  8
12  19  8
13  18  8
14  16  8
14  22  8
18  20  8
19  23  8
2  10  8
2  15  8
22  23  8
7  11  8
7  20  8
9  11  8
9  15  8

$$$$