3034285
  -OEChem-04232403122D

 47 49  0     0  0  0  0  0  0999 V2000
    8.0622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    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
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    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
   10.6603    1.0000    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
    6.3301   -0.5000    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
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    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
    2.8660   -2.5000    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
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    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
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    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
    2.8660   -3.1200    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
    6.3301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  2  0  0  0  0
  6 27  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  2  0  0  0  0
  8 30  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3034285

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
646

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgAAAAAADAShmgY3npYIFAC4BiDzbACiiCkxIqAJ2CE+bNiMrzLEfVqOPCivwB9IqK/KyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-[2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]phenyl]-3-methoxy-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>E</I>)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-acrylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

> <PUBCHEM_IUPAC_INCHIKEY>
WFDXOXNFNRHQEC-GHRIWEEISA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
403.11682065

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
403.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.11682065

> <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>
10  13  8
12  14  8
13  15  8
14  15  8
16  19  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  16  8
6  27  8
7  20  8
7  27  8
9  10  8
9  12  8

$$$$
