54696642
  -OEChem-05142410112D

 31 33  0     0  0  0  0  0  0999 V2000
    5.5443    1.3818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -3.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7479   -2.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -2.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54696642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHgQQCAAACAyB0gIz95LIFgisACdydACC+KlhKjkJmAQmbMiMJiLEuZuEcChu1RPI+SewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O3S/c1-19-8-4-2-7(3-5-8)14-13-16-12-11(20-13)9(17)6-10(18)15-12/h2-6H,1H3,(H3,14,15,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
XTEYHQOCUFPHQB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
289.05211239

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
289.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC2=NC3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.05211239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  8  8
11  15  8
11  16  8
12  13  8
13  14  8
15  18  8
16  19  8
17  18  8
17  19  8
6  14  8
6  9  8
7  10  8
7  9  8
8  12  8
8  9  8

$$$$