22501052
  -OEChem-04252404232D

 54 56  0     1  0  0  0  0  0999 V2000
    8.0902   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.5401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4987    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -3.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    2.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7745    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3623    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.4737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.4987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6646    0.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    2.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168    1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    3.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6120    3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785   -0.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616   -1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    4.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9789    5.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1101    6.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 20 23  2  0  0  0  0
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 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22501052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADQiBmAAywIJiAACoAyVyUACSBAAhAgAaiAEwZIgIIDLAkZGEIAhgnADIyAcQgMAOiAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-2-(4-allylphenyl)-5-methyl-4-[(2-sec-butylphenyl)hydrazono]pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-4-[(2-butan-2-ylphenyl)hydrazinylidene]-5-methyl-2-(4-prop-2-enylphenyl)-3-pyrazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-4-[(2-butan-2-ylphenyl)hydrazinylidene]-5-methyl-2-(4-prop-2-enylphenyl)pyrazol-3-one

> <PUBCHEM_IUPAC_NAME>
(4E)-4-[(2-butan-2-ylphenyl)hydrazinylidene]-5-methyl-2-(4-prop-2-enylphenyl)pyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-4-[(2-butan-2-ylphenyl)hydrazinylidene]-5-methyl-2-(4-prop-2-enylphenyl)pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-2-(4-allylphenyl)-5-methyl-4-[(2-sec-butylphenyl)hydrazono]-2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O/c1-5-9-18-12-14-19(15-13-18)27-23(28)22(17(4)26-27)25-24-21-11-8-7-10-20(21)16(3)6-2/h5,7-8,10-16,24H,1,6,9H2,2-4H3/b25-22+

> <PUBCHEM_IUPAC_INCHIKEY>
FNZHOCSSVJQHLG-YYDJUVGSSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
374.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=C(C=C3)CC=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1=CC=CC=C1N/N=C/2\C(=NN(C2=O)C3=CC=C(C=C3)CC=C)C

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
13  15  8
14  15  8
17  21  8
17  22  8
20  23  8
20  24  8
21  23  8
22  24  8
6  9  3
7  10  8
7  11  8

$$$$