16025807
  -OEChem-05102412232D

 55 58  0     0  0  0  0  0  0999 V2000
    7.1962   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    3.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  2  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 25  1  0  0  0  0
  9 40  1  0  0  0  0
 10 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 29  1  0  0  0  0
 23 41  1  0  0  0  0
 24 30  2  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16025807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgQYAAAADAyl2AKzxoLiBAioAidydACCGAFhIhAfqAAmbNiMJqLEsZuGOCjk1BHI6EeQ0IAOqAAAQAAQAABQAACAACAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N5O3S/c1-4-31-18-9-6-16(7-10-18)22-25-19-12-20(29)27-28(19)23(26-22)32-13-21(30)24-17-8-5-14(2)15(3)11-17/h5-12H,4,13H2,1-3H3,(H,24,30)(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DWZXUQHXRSARDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
449.15216079

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.5

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

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

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.15216079

> <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  15  8
13  23  8
13  24  8
14  16  8
14  19  8
15  18  8
16  21  8
17  19  8
17  22  8
21  22  8
23  29  8
24  30  8
28  29  8
28  30  8
5  10  8
5  11  8
5  6  8
6  18  8
7  10  8
7  12  8
8  11  8
8  12  8

$$$$