11610682
  -OEChem-10101305022D

 45 48  0     0  0  0  0  0  0999 V2000
    2.9380   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -5.0352    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6701   -5.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    1.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -4.5352    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6701    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    1.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3323    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714    1.3610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -0.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773   -0.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    2.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180   -0.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    2.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    0.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    5.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 28  1  0  0  0  0
 21 38  1  0  0  0  0
 22 29  2  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
11610682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAcAAAADAiBngAx8JLYQACrAydydwCSBCMlAgA9mCEwZNqIIPLA3dGEpQh4nQLIyacYiYCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,5-diphenyl-3-pyrazolyl)-4-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-(2,5-diphenylpyrazol-3-yl)-4-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KIALCSMRIHRFPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
384.12224

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
384.38744

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.12224

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
12  17  8
12  18  8
14  19  8
15  20  8
16  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  25  8
21  28  8
22  29  8
23  26  8
24  26  8
27  28  8
27  29  8
4  5  8
4  8  8
5  9  8
8  10  8
9  10  8

$$$$