6739932
  -OEChem-05251321542D

 37 39  0     0  0  0  0  0  0999 V2000
    7.2242    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7852    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124    1.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    2.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    4.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    5.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  3  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6739932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAcAAAACAiBkAAywIJyQACpASVyUwCSBAAhAgA6iAEwZIoIIDLA0dGEIAhgnADIyAcQAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-4-[(3-nitrophenyl)hydrazono]-2-phenyl-pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-4-[(3-nitrophenyl)hydrazinylidene]-2-phenyl-3-pyrazolone

> <PUBCHEM_IUPAC_NAME>
5-methyl-4-[(3-nitrophenyl)hydrazinylidene]-2-phenylpyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-4-[(3-nitrophenyl)hydrazinylidene]-2-phenyl-pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-4-[(3-nitrophenyl)hydrazono]-2-phenyl-2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N5O3/c1-11-15(16(22)20(19-11)13-7-3-2-4-8-13)18-17-12-6-5-9-14(10-12)21(23)24/h2-10,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FURULAWSZQWQKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
323.101839

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.30612

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)C1=NNC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=O)C1=NNC2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.101839

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
14  18  8
15  19  8
16  17  8
16  20  8
17  21  8
18  22  8
19  22  8
20  23  8
21  24  8
23  24  8
6  9  1

$$$$