60008851
  -OEChem-04232414352D

 41 43  0     0  0  0  0  0  0999 V2000
    4.8479   -0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.1519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    1.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    3.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -1.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -1.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -3.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -3.5497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    2.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    1.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -4.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -5.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -4.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    1.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    3.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868    4.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228    4.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    5.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    5.1041    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  7  2  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  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 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  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
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60008851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAiBmAAywIJiAACoAyVyUACSBAAhAgAaiAEwZIgIIDLAkZGEIAhgnADIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
APUQELXEEHDPCE-JZJYNLBNSA-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)NN=C2C(=NN(C2=O)C3=CC=C(C=C3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N/N=C\2/C(=NN(C2=O)C3=CC=C(C=C3)C)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>
10  13  8
11  14  8
12  13  8
12  14  8
16  19  8
16  20  8
17  21  8
17  22  8
19  21  8
20  22  8
6  10  8
6  11  8

$$$$