54693350
  -OEChem-05032416522D

 37 39  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
   13.1279   -1.5880    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
    2.0000   -0.8560    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
    3.7320   -0.8560    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
    9.1279   -1.5880    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
    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
   10.1279   -1.5880    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
    7.6279   -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
    8.6279   -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
   10.6279   -0.7220    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
   11.6279   -2.4540    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
   13.6279   -2.4540    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
    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
    8.8179   -2.1250    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
   10.3179   -0.1851    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
   11.9379   -0.1851    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
   13.0910   -2.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9379   -2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648   -2.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693350

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgQQCAAACAyF0gCz8ZLIEgisACdydACC8alhKjgJmBwgbMiIJCLgmZGEYAhqlQLI2QcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methylsulfanylphenyl)-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-[4-(methylthio)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O3S3/c1-22-9-4-2-8(3-5-9)16-12(21)7-23-15-18-14-13(24-15)10(19)6-11(20)17-14/h2-6H,7H2,1H3,(H,16,21)(H2,17,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
JVECDXYYLCBMHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
379.01190481

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=CC=C(C=C1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.01190481

> <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>
1  10  8
1  13  8
10  11  8
10  12  8
12  15  8
14  19  8
14  20  8
15  17  8
19  22  8
20  23  8
21  22  8
21  23  8
7  11  8
7  17  8
8  11  8
8  13  8

$$$$