11245456
  -OEChem-04252411522D

 44 47  0     0  0  0  0  0  0999 V2000
    3.7320   -0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9673    1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    3.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3831   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    4.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    0.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384    2.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -0.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    2.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    3.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3791    1.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5120   -1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    5.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    4.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  3  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  2  0  0  0  0
 17 21  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11245456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAYAAAADAiBngAx8JLIAAC6BydydACyBCMlAgAdmCEwZNiIoPLA3dGEpQh4nQLIya8YiMCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-cyano-N-(2,5-diphenyl-3-pyrazolyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-cyano-<I>N</I>-(2,5-diphenylpyrazol-3-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BKUIZWILNWHFHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
364.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC(=C3)C#N)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC(=C3)C#N)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.13241115

> <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>
10  14  8
10  15  8
11  17  8
12  18  8
14  19  8
15  20  8
16  22  8
16  24  8
17  21  8
18  21  8
19  23  8
2  3  8
2  6  8
20  23  8
22  25  8
24  26  8
25  27  8
26  27  8
3  7  8
6  8  8
7  8  8
9  11  8
9  12  8

$$$$