3553314
  -OEChem-05191304512D

 53 55  0     0  0  0  0  0  0999 V2000
    8.0622    4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 19  2  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  3  0  0  0
  9 28  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
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 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3553314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAGAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgIYAAAADAbhmCYyDoBiBACoAjHzGAISCAAkJQAaiAFmitgPJrKFNx6DOyKk2BEKrYeIyDCOJAABAACBQABIAAIAAQKAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-ethoxy-4-[[(2-phenoxyacetyl)hydrazono]methyl]phenyl] 2,4-dichlorobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dichlorobenzoic acid [2-ethoxy-4-[[(1-oxo-2-phenoxyethyl)hydrazinylidene]methyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-ethoxy-4-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-ethoxy-4-[(2-phenoxyethanoylhydrazinylidene)methyl]phenyl] 2,4-bis(chloranyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dichlorobenzoic acid [2-ethoxy-4-[[(2-phenoxyacetyl)hydrazono]methyl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20Cl2N2O5/c1-2-31-22-12-16(14-27-28-23(29)15-32-18-6-4-3-5-7-18)8-11-21(22)33-24(30)19-10-9-17(25)13-20(19)26/h3-14H,2,15H2,1H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LGRLIIQQHPIYCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
486.074927

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20Cl2N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
487.332

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=CC=C2)OC(=O)C3=C(C=C(C=C3)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.074927

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  14  8
12  13  8
12  15  8
14  15  8
17  20  8
17  21  8
20  23  8
21  24  8
23  25  8
24  25  8
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  18  1

$$$$