59346049
  -OEChem-05142401452D

 41 43  0     0  0  0  0  0  0999 V2000
    4.8479   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    3.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    2.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    4.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555    3.8136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -5.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    1.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    2.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    5.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    5.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  3  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59346049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAiBmAAywIJiAACoAyVyUACSBAAhAgAaiAEwZIgIIDLAkZGEIAhgnADIyAcQgAAOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PDYMNDRJEPAGRG-UHFFFAOYSA-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)N2C(=O)C(=NNC3=CC=CC=C3C)C(=N2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=NNC3=CC=CC=C3C)C(=N2)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>
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  14  8
11  15  8
12  14  8
12  15  8
13  16  8
13  18  8
16  20  8
18  22  8
20  23  8
22  23  8
5  7  1
6  10  8
6  11  8

$$$$