25161443
  -OEChem-05092408402D

 51 53  0     0  0  0  0  0  0999 V2000
   13.2583    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 35  1  0  0  0  0
 17 25  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25161443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAAABQAAAHwAYAAAADAThmA4yBoBiBACIAqFWUAKCCAAkIAIaqIFGDMgMJjaEtR+COWDm4BEIqYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-[(E)-(3-ethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(E)-(3-ethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(<I>E</I>)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-[(E)-(3-ethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(E)-(3-ethoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-2-[(4-fluorophenyl)methoxy]benzohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-[(E)-(3-ethoxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(4-fluorobenzyl)oxy-benzohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21FN2O4/c1-2-29-22-13-17(9-12-20(22)27)14-25-26-23(28)19-5-3-4-6-21(19)30-15-16-7-10-18(24)11-8-16/h3-14,25H,2,15H2,1H3,(H,26,28)/b17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
JDVDNGUAPCLIOC-SAPNQHFASA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
408.14853532

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21FN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC(=CNNC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C/C(=C/NNC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F)/C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.14853532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
11  17  8
12  18  8
13  19  8
16  24  8
17  25  8
18  19  8
24  28  8
25  28  8
8  12  8
8  9  8
9  13  8

$$$$