19168241
  -OEChem-05012417502D

 41 43  0     0  0  0  0  0  0999 V2000
    3.7040    0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    1.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    3.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    1.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    4.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    4.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19168241

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAiBmAAywIJiAACoAyVyUACSBAAhAgAaiAEwZIgIIDLAkZGEIAhgnADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O/c1-3-14-9-7-8-12-16(14)19-20-17-13(2)21-22(18(17)23)15-10-5-4-6-11-15/h4-12,19H,3H2,1-2H3/b20-17-

> <PUBCHEM_IUPAC_INCHIKEY>
ZBOHRSHLRWHPBB-JZJYNLBNSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
306.14806121

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1N/N=C\2/C(=NN(C2=O)C3=CC=CC=C3)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>
12  19  8
12  20  8
13  16  8
14  18  8
16  18  8
19  21  8
20  22  8
21  23  8
22  23  8
6  13  8
6  7  8
7  14  8

$$$$