25237169
  -OEChem-04262414482D

 49 51  0     0  0  0  0  0  0999 V2000
    4.5981   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 N   0  3  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
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    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
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    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
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    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
    5.4641    4.5000    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
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.3923    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
    8.5991    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1200    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
    6.3301   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6200    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
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 41  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 33  1  0  0  0  0
 29 42  1  0  0  0  0
 30 34  2  0  0  0  0
 30 43  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 47  1  0  0  0  0
 34 48  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
25237169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OcAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwAcAAAADAzhmA4yxoByRACpAjVzUwCSCAAkIgA6iAEmbNoMJ7KEtZuCOSDlyBEI6YeYyWCeKAACAAAIAABQAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methyleneamino]-4-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylideneamino]-4-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-[4-methoxy-3-[[2,3,5,6-tetrakis(fluoranyl)phenoxy]methyl]phenyl]methylideneamino]-4-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]benzylidene]amino]-4-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15F4N3O5/c1-33-18-7-2-12(10-27-28-22(30)13-3-5-15(6-4-13)29(31)32)8-14(18)11-34-21-19(25)16(23)9-17(24)20(21)26/h2-10H,11H2,1H3,(H,28,30)/b27-10-

> <PUBCHEM_IUPAC_INCHIKEY>
KZSFFANLFSKUKQ-NCAUGAEKSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
477.09478324

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15F4N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
477.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C=NNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])COC3=C(C(=CC(=C3F)F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)/C=N\NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])COC3=C(C(=CC(=C3F)F)F)F

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.09478324

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  15  8
13  16  8
15  18  8
16  17  8
17  19  8
18  19  8
20  22  8
20  23  8
22  26  8
23  25  8
24  29  8
24  30  8
25  27  8
26  27  8
29  33  8
30  34  8
32  33  8
32  34  8

$$$$