17583831
  -OEChem-05132421022D

 43 45  0     0  0  0  0  0  0999 V2000
   10.0084    0.2855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920   -0.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.4807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -1.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3191   -2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2976   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    0.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    0.9557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052   -2.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2985   -2.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -1.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741   -2.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1697   -3.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -2.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254   -1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 25 28  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17583831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sYBgAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAEABAAAAHwQQAAAADAjB2BQzwIPAAAisAidydACCAAFhAhgJiACYZMiIYCLAmbGUIAhglgLIyEcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-ethyl-5-methyl-7-oxo-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-6-thiazolo[4,5-d]pyrimidinyl)-N-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-<I>N</I>-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-ethyl-5-methyl-7-oxidanylidene-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-ethyl-7-keto-5-methyl-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15F3N4O2S2/c1-3-23-14-13(28-16(23)27)15(26)24(9(2)21-14)8-12(25)22-11-7-5-4-6-10(11)17(18,19)20/h4-7H,3,8H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GNBQOIAIAWKCMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
428.05885257

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15F3N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C(=O)N(C(=N2)C)CC(=O)NC3=CC=CC=C3C(F)(F)F)SC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C(=O)N(C(=N2)C)CC(=O)NC3=CC=CC=C3C(F)(F)F)SC1=S

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.05885257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
1  18  8
10  12  8
10  14  8
12  13  8
13  15  8
22  23  8
22  24  8
23  25  8
24  27  8
25  28  8
27  28  8
8  14  8
8  15  8
9  12  8
9  18  8

$$$$