16025835
  -OEChem-05102418062D

 49 52  0     0  0  0  0  0  0999 V2000
    7.1962   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    2.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    0.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    2.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 32  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16025835

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
828

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHwQYAAAADAyl2AqzxoLiBAioAidydACCGAFhIhAfqAAmbNiMJqLEsZuGOCjk1BHI6EeQ0AAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,5-difluorophenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,5-difluorophenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,5-difluorophenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6<I>H</I>-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,5-difluorophenyl)-2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,5-bis(fluoranyl)phenyl]-2-[[2-(4-ethoxyphenyl)-7-oxidanylidene-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,5-difluorophenyl)-2-[(7-keto-2-p-phenetyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17F2N5O3S/c1-2-31-14-6-3-12(4-7-14)20-25-17-10-18(29)27-28(17)21(26-20)32-11-19(30)24-16-9-13(22)5-8-15(16)23/h3-10H,2,11H2,1H3,(H,24,30)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
SPFBFHIKDVTYOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
457.10201692

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17F2N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC(=O)NC4=C(C=CC(=C4)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC(=O)NC4=C(C=CC(=C4)F)F

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.10201692

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
10  13  8
10  14  8
12  16  8
15  18  8
15  19  8
16  17  8
18  22  8
19  23  8
21  22  8
21  23  8
25  27  8
25  28  8
27  30  8
28  29  8
29  31  8
30  31  8
7  12  8
7  13  8
7  8  8
8  17  8
9  12  8
9  14  8

$$$$