16025969
  -OEChem-05012417362D

 41 44  0     0  0  0  0  0  0999 V2000
    5.4641   -4.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    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
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    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
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    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
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    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
    8.3350    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    3.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16025969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABAEAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAHgRYAAABrACF2ACzAIJiAAioAiNydACCEAFgAhQfqAAgBPiIIKKgkRGAIABgkAAIilcQgAAOQgAAAAAAAACEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(4-bromophenyl)methylsulfanyl]-2-(p-tolyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(4-bromophenyl)methylthio]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(4-bromophenyl)methylsulfanyl]-2-(4-methylphenyl)-6<I>H</I>-pyrazolo[1,5-a][1,3,5]triazin-7-one

> <PUBCHEM_IUPAC_NAME>
4-[(4-bromophenyl)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(4-bromophenyl)methylsulfanyl]-2-(4-methylphenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(4-bromobenzyl)thio]-2-(p-tolyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15BrN4OS/c1-12-2-6-14(7-3-12)18-21-16-10-17(25)23-24(16)19(22-18)26-11-13-4-8-15(20)9-5-13/h2-10H,11H2,1H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XIZSCFJFXQFGGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
426.01499

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15BrN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
427.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=NC3=CC(=O)NN3C(=N2)SCC4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.01499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  16  8
11  17  8
12  13  8
15  21  8
15  22  8
16  19  8
17  20  8
18  19  8
18  20  8
21  24  8
22  25  8
24  26  8
25  26  8
4  5  8
4  8  8
4  9  8
5  13  8
6  10  8
6  8  8
7  10  8
7  9  8
8  12  8

$$$$