54691657
  -OEChem-04242402562D

 38 40  0     0  0  0  0  0  0999 V2000
   13.1279   -1.3529    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    3.0849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -2.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.8898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179    0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379    0.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910   -3.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -3.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  2  0  0  0  0
  6 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 32  1  0  0  0  0
  9 26  3  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABgEAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgRQCAABrAyF2ACywYLAAgicBiVSUACjAYAhKhQIiBQAbOgIpiLgkZGEcAxm1AHo2x+QgAAOAAAgQAAAgAAAAECAAAEAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12BrN3O3S2/c1-8-4-9(2-3-11(8)18)20-14(24)7-25-17-10(6-19)15-16(26-17)12(22)5-13(23)21-15/h2-5H,7H2,1H3,(H,20,24)(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XEEQTGKZZPPEHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
448.95035

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12BrN3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
450.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)NC(=O)CSC2=C(C3=C(S2)C(=CC(=O)N3)O)C#N)Br

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.95035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
11  14  8
12  13  8
14  15  8
15  16  8
18  20  8
18  22  8
19  20  8
19  23  8
2  11  8
2  13  8
22  24  8
23  24  8
7  10  8
7  16  8

$$$$