22501049
  -OEChem-05032418582D

 42 44  0     0  0  0  0  0  0999 V2000
    2.9100    1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    3.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -4.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161   -4.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4146   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    2.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    4.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    0.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    6.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    5.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -4.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -5.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -5.8452    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  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 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 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 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22501049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAiBmAAywIJiAACoAyVyUACSBAAhAgAaiAEwZIgIIDLAkZGEIAhgnADIyAcQgIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-4-[(4-allylphenyl)hydrazono]-5-methyl-2-phenyl-pyrazol-3-one

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-4-[(4-allylphenyl)hydrazono]-5-methyl-2-phenyl-2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O/c1-3-7-15-10-12-16(13-11-15)20-21-18-14(2)22-23(19(18)24)17-8-5-4-6-9-17/h3-6,8-13,20H,1,7H2,2H3/b21-18-

> <PUBCHEM_IUPAC_INCHIKEY>
BOKSENRPRJXJGG-UZYVYHOESA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
318.14806121

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)C1=NNC2=CC=C(C=C2)CC=C)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1=NN(C(=O)/C1=N\NC2=CC=C(C=C2)CC=C)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
57.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.14806121

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
10  14  8
11  15  8
11  16  8
13  15  8
14  16  8
18  20  8
19  21  8
20  22  8
21  22  8
8  18  8
8  19  8

$$$$