22501085
  -OEChem-04242414502D

 42 44  0     0  0  0  0  0  0999 V2000
    4.8479    0.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.9503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    2.7104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    2.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    3.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402    4.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -4.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6984   -3.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    3.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    2.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -3.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    2.7440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345    4.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568    4.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868    5.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    5.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -5.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -5.4474    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 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 24  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  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>
22501085

> <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)-2-(4-allylphenyl)-5-methyl-4-(phenylhydrazono)pyrazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-5-methyl-4-(phenylhydrazinylidene)-2-(4-prop-2-enylphenyl)-3-pyrazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-5-methyl-4-(phenylhydrazinylidene)-2-(4-prop-2-enylphenyl)pyrazol-3-one

> <PUBCHEM_IUPAC_NAME>
(4Z)-5-methyl-4-(phenylhydrazinylidene)-2-(4-prop-2-enylphenyl)pyrazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-5-methyl-4-(phenylhydrazinylidene)-2-(4-prop-2-enylphenyl)pyrazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-2-(4-allylphenyl)-5-methyl-4-(phenylhydrazono)-2-pyrazolin-3-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
DVLROOLIOHARGC-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=CC=C2)C3=CC=C(C=C3)CC=C

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

> <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>
11  13  8
12  14  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  11  8
6  12  8
7  13  8
7  14  8

$$$$