5389289
  -OEChem-04192423072D

 39 40  0     0  0  0  0  0  0999 V2000
    9.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    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
   10.6603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4344    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5389289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgAIAAAACAihlgIznJYIFACqASTybAKSjCkhIqAZmCB2bJiNLoBE6c8OnCjOSBtCYCBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[6-(4-methoxy-6-methyl-pyrimidin-2-yl)oxypyridazin-3-yl]oxyacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[6-[(4-methoxy-6-methyl-2-pyrimidinyl)oxy]-3-pyridazinyl]oxy]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[6-(4-methoxy-6-methylpyrimidin-2-yl)oxypyridazin-3-yl]oxyacetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[6-(4-methoxy-6-methylpyrimidin-2-yl)oxypyridazin-3-yl]oxyacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[6-(4-methoxy-6-methyl-pyrimidin-2-yl)oxypyridazin-3-yl]oxyethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-(4-methoxy-6-methyl-pyrimidin-2-yl)oxypyridazin-3-yl]oxyacetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N4O5/c1-4-21-13(19)8-22-10-5-6-11(18-17-10)23-14-15-9(2)7-12(16-14)20-3/h5-7H,4,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZXXRZBLBCWQDTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
320.11206962

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
320.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)COC1=NN=C(C=C1)OC2=NC(=CC(=N2)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)COC1=NN=C(C=C1)OC2=NC(=CC(=N2)OC)C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.11206962

> <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>
0

> <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>
10  11  8
11  14  8
15  18  8
16  19  8
18  19  8
6  10  8
6  12  8
7  12  8
7  14  8
8  15  8
8  9  8
9  16  8

$$$$