6829806
  -OEChem-05092411002D

 38 40  0     0  0  0  0  0  0999 V2000
    6.3582    0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2852    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
    4.5981    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.5626    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
    2.8660   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    4.2852    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
    3.7320   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   -0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    1.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    3.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    4.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259    4.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  3  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6829806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAiBmAAywIJiAACoAyVyUACSBAAhAgAaiAEwZIgIIDLAkZGEIAhgnADIyAcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-4-(o-tolylhydrazono)-2-phenyl-pyrazol-3-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenylpyrazol-3-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-4-(o-tolylhydrazono)-2-phenyl-2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4O/c1-12-8-6-7-11-15(12)18-19-16-13(2)20-21(17(16)22)14-9-4-3-5-10-14/h3-11,18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MMGLTPWYIIAXAZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
292.13241115

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
292.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.13241115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  15  8
11  16  8
13  18  8
14  19  8
15  20  8
16  21  8
18  22  8
19  22  8
20  21  8
5  6  1
9  13  8
9  14  8

$$$$