53395436
  -OEChem-05122419172D

 48 51  0     0  0  0  0  0  0999 V2000
    2.0000   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   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
    5.4641   -2.5000    0.0000 N   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
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    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    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    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
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    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
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    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
    2.8660   -5.0000    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
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  3  0  0  0
 10 22  1  0  0  0  0
 10 28  2  0  0  0  0
 11 24  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
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 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 41  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 42  1  0  0  0  0
 30 31  2  0  0  0  0
 30 43  1  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53395436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAEAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAAAB0AAAHwIEAAAADA6hmi43lpYYFACgAyBjZASCiCkxJeAJ2CAuT5iNL6PFe1qOPCivwB9KqCfAwKAOAAAAAAAICAAAAAAAABAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[6-(2-chlorophenoxy)-5-fluoro-pyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-methanimine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[6-(2-chlorophenoxy)-5-fluoro-4-pyrimidinyl]oxy]phenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-<I>N</I>-methoxymethanimine

> <PUBCHEM_IUPAC_NAME>
1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[6-(2-chloranylphenoxy)-5-fluoranyl-pyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxy-methanimine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[[2-[6-(2-chlorophenoxy)-5-fluoro-pyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylene]-methoxy-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UFEODZBUAFNAEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
458.0793255

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16ClFN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
458.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4

> <PUBCHEM_CACTVS_TPSA>
96.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.0793255

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
10  28  8
11  24  8
11  28  8
12  13  8
12  16  8
13  18  8
16  20  8
18  21  8
20  21  8
22  23  8
23  24  8
25  26  8
25  27  8
26  29  8
27  30  8
29  31  8
30  31  8
9  14  1

$$$$