54726654
  -OEChem-04262411092D

 40 42  0     0  0  0  0  0  0999 V2000
    5.5443    2.2478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.4431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -3.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -0.0769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202    0.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -0.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453    0.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -3.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7479   -2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -4.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7479   -3.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  2  0  0  0  0
 15 30  1  0  0  0  0
 16 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54726654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgQQCAAADATF2gazt5LIFgisAiNydACC+alhKDgJmIQuTMiMJiLEuRuEcChu1xPIuQeQ0AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-methoxyphenyl)methyl]-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-p-anisyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3O4S2/c1-23-10-4-2-9(3-5-10)7-17-13(22)8-24-16-19-15-14(25-16)11(20)6-12(21)18-15/h2-6H,7-8H2,1H3,(H,17,22)(H2,18,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
YAYCWPILSAOAML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
377.05039832

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.05039832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
1  18  8
11  14  8
11  15  8
12  13  8
12  16  8
14  20  8
15  21  8
16  23  8
20  22  8
21  22  8
23  24  8
8  13  8
8  24  8
9  13  8
9  18  8

$$$$