54676484
  -OEChem-05082408082D

 27 29  0     0  0  0  0  0  0999 V2000
    7.1279   -2.8870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.3818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.8870    0.0000 F   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
    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
    3.7320    1.5770    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
    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
    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
    8.6279   -2.0210    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
    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
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMQBEAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAEABwAAAHwYQCAAACA6B0igx8ZLIEgisACdydACC8KlhLzkJmAQgbsiIJCLBm5GEYAhqlQLI2ScQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chloro-4-fluoro-anilino)-7-hydroxy-4H-thiazolo[4,5-b]pyridin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H7ClFN3O2S/c13-6-3-5(1-2-7(6)14)15-12-17-11-10(20-12)8(18)4-9(19)16-11/h1-4H,(H3,15,16,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
XRPDNLSBKNYYBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
310.9931535

> <PUBCHEM_MOLECULAR_FORMULA>
C12H7ClFN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1NC2=NC3=C(S2)C(=CC(=O)N3)O)Cl)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1NC2=NC3=C(S2)C(=CC(=O)N3)O)Cl)F

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.9931535

> <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>
12  14  8
13  16  8
13  17  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
2  11  8
2  9  8
7  10  8
7  15  8
8  10  8
8  11  8
9  10  8
9  12  8

$$$$