49961959
  -OEChem-05072417272D

 41 43  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
    3.7320   -1.2852    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
    4.5981   -0.7852    0.0000 N   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
    4.5981    0.2148    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
    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
    4.5981   -3.7852    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
    3.7320   -4.2852    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
    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
    5.4641   -4.2852    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
    6.8614    4.1807    0.0000 C   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
    3.1951   -0.9752    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
    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
    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
    5.1541   -4.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.7483    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
    7.2259    4.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  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 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49961959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAiBmAAywIJiAACoAyVyUACSBAAhAgAaiAEwZIgIIDLAkZGEIAhgnADIyAcQgAAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-4-[(2,5-dimethylphenyl)hydrazinylidene]-5-methyl-2-phenylpyrazol-3-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O/c1-12-9-10-13(2)16(11-12)19-20-17-14(3)21-22(18(17)23)15-7-5-4-6-8-15/h4-11,19H,1-3H3/b20-17+

> <PUBCHEM_IUPAC_INCHIKEY>
LFBQMRGTCUDXHV-LVZFUZTISA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
306.14806121

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)NN=C2C(=NN(C2=O)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)N/N=C/2\C(=NN(C2=O)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.14806121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  18  8
11  19  8
12  13  8
12  15  8
14  15  8
18  21  8
19  22  8
21  23  8
22  23  8
6  13  8
6  8  8
8  14  8

$$$$