54691579
  -OEChem-04262401302D

 32 34  0     0  0  0  0  0  0999 V2000
    5.5443    1.0596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -0.6681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -2.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4758   -2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1683   -0.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113   -3.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9774   -2.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8402   -2.0633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54691579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABgAAAAAAAAAAAAAAAAAWLAAAAgAAAAAAAAAEAB4AAAHgQQCAAACAyF1gCjsRLIEgisASdydACC8alhKjkBmBQwaEiIBADgCQAEQAAKFQLIkSYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(7-hydroxy-5-oxo-4H-thiazolo[4,5-b]pyridin-2-yl)thio]-N-(4-methyl-2-thiazolyl)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-methyl-1,3-thiazol-2-yl)acetamide

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methyl-1,3-thiazol-2-yl)-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-methylthiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N4O3S3/c1-5-3-20-11(13-5)15-8(19)4-21-12-16-10-9(22-12)6(17)2-7(18)14-10/h2-3H,4H2,1H3,(H,13,15,19)(H2,14,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BAJPSYWIBVYNFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
353.99150371

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10N4O3S3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)NC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.99150371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  8
1  14  8
10  19  8
10  20  8
11  12  8
11  13  8
13  15  8
15  16  8
20  21  8
3  19  8
3  21  8
7  12  8
7  16  8
8  12  8
8  14  8

$$$$