54728290
  -OEChem-05072413392D

 33 35  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
   10.6279   -2.4540    0.0000 O   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
    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
    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
    8.6279   -0.7220    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
    6.1279    0.1440    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
    9.1279   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.1440    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
   10.1279   -1.5880    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
   10.1279    0.1440    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
   11.6279   -2.4540    0.0000 C   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
    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
    8.8179    0.6810    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
   10.4379    0.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479   -0.7220    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
   11.6279   -3.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -2.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
54728290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABgAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgQQCAAADASF2gKzt5LIFgisAiNydACC+alhKDgJmAQmSMiMJiLkORqEcCAu1RPIuQeAwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-2-[(3-methoxyphenyl)methylsulfanyl]-4H-thiazolo[4,5-b]pyridin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-2-[(3-methoxyphenyl)methylthio]-4H-thiazolo[4,5-b]pyridin-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-2-[(3-methoxyphenyl)methylsulfanyl]-4<I>H</I>-[1,3]thiazolo[4,5-b]pyridin-5-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-2-[(3-methoxyphenyl)methylsulfanyl]-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-methoxyphenyl)methylsulfanyl]-7-oxidanyl-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-2-(m-anisylthio)-4H-thiazolo[4,5-b]pyridin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O3S2/c1-19-9-4-2-3-8(5-9)7-20-14-16-13-12(21-14)10(17)6-11(18)15-13/h2-6H,7H2,1H3,(H2,15,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QJIYAZOKGBAJOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
320.02893460

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

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

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

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.02893460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  8  8
10  14  8
10  15  8
13  16  8
14  17  8
15  19  8
16  18  8
17  20  8
19  20  8
6  18  8
6  9  8
7  12  8
7  9  8
8  13  8
8  9  8

$$$$