54693344
  -OEChem-05102410462D

 36 38  0     0  0  0  0  0  0999 V2000
    5.5443    0.9488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.1440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    0.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179    0.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -1.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 20 23  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgQQCAAADAyF2gCz8ZLIEgisAidydACC8alhKjgJmAQgbMiIJCLAmZGEYAhqlQLI2QcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-(o-tolyl)acetamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(7-hydroxy-5-keto-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-(o-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O3S2/c1-8-4-2-3-5-9(8)16-12(21)7-22-15-18-14-13(23-15)10(19)6-11(20)17-14/h2-6H,7H2,1H3,(H,16,21)(H2,17,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CJLMISLGCZATFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
347.03983363

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.03983363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  9  8
11  12  8
11  16  8
12  20  8
13  17  8
16  22  8
17  19  8
20  23  8
22  23  8
6  10  8
6  19  8
8  10  8
8  14  8
9  10  8
9  13  8

$$$$