60159690
  -OEChem-05032422162D

 40 42  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
    7.2242    0.4936    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
    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
    4.6551    0.8026    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
    6.2731    0.8026    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
    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
    6.0010   -2.4752    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
    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
    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
    7.6849    0.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531   -0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  2  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAiBmAAzwIJiAACoAydycACSBAAhAgAaiAEgZIgIICrA0ZGEIAhgnADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N5O/c1-2-12-8-6-7-11-14(12)19-20-15-16(18)21-22(17(15)23)13-9-4-3-5-10-13/h3-11,19H,2H2,1H3,(H2,18,21)/b20-15-

> <PUBCHEM_IUPAC_INCHIKEY>
NXTBRKNPDNQRFZ-HKWRFOASSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
307.14331018

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
307.35

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1N/N=C\2/C(=NN(C2=O)C3=CC=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.14331018

> <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>
11  19  8
11  20  8
12  17  8
14  18  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
7  12  8
7  8  8
8  14  8

$$$$