6899039
  -OEChem-04242407112D

 37 39  0     0  0  0  0  0  0999 V2000
    2.9100    0.4936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -1.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720   -4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -0.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    4.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -3.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -4.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -4.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909    0.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -0.1129    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  7  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 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6899039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAiBmAAzwIJiAACoAydycACSBAAhAgAaiAEgZIgIICrA0ZGEIAhgnADIyAcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-5-amino-4-(m-tolylhydrazono)-2-phenyl-pyrazol-3-one

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-5-amino-4-(m-tolylhydrazono)-2-phenyl-2-pyrazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N5O/c1-11-6-5-7-12(10-11)18-19-14-15(17)20-21(16(14)22)13-8-3-2-4-9-13/h2-10,18H,1H3,(H2,17,20)/b19-14-

> <PUBCHEM_IUPAC_INCHIKEY>
JGXRCQJTLPCTDO-RGEXLXHISA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
293.12766012

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
293.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NN=C2C(=NN(C2=O)C3=CC=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)N/N=C\2/C(=NN(C2=O)C3=CC=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.12766012

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
11  16  8
12  15  8
12  17  8
13  18  8
14  19  8
16  20  8
17  20  8
18  21  8
19  21  8
7  13  8
7  14  8

$$$$