
 acrylic acid derivative, 9

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.6646   -5.0549    5.4198 C   0  0  0  0  0
    1.2182   -4.2318    4.3887 C   0  0  0  0  0
    2.1352   -3.5273    3.5996 C   0  0  0  0  0
    3.5066   -3.6462    3.8344 C   0  0  0  0  0
    3.9455   -4.4729    4.8742 C   0  0  0  0  0
    3.0303   -5.1734    5.6657 C   0  0  0  0  0
    4.5006   -3.0201    3.1270 O   0  0  0  0  0
    4.0927   -2.1385    2.0764 C   0  0  0  0  0
    5.3238   -1.5385    1.3890 C   0  0  0  0  0
    6.1744   -2.6182    0.7275 C   0  0  0  0  0
    7.3245   -2.0462    0.0836 O   0  0  0  0  0
    8.2290   -2.9507   -0.4370 C   0  0  0  0  0
    9.4217   -2.4542   -0.9963 C   0  0  0  0  0
   10.3926   -3.3628   -1.4568 C   0  0  0  0  0
   10.1745   -4.7443   -1.4102 C   0  0  0  0  0
    8.9644   -5.2467   -0.9293 C   0  0  0  0  0
    8.0094   -4.3406   -0.4399 C   0  0  0  0  0
    8.6802   -6.7277   -0.8714 C   0  0  0  0  0
    8.6777   -7.3659   -2.1737 N   0  0  0  0  0
    9.5113   -8.3782   -2.5751 C   0  0  0  0  0
    9.0386   -8.7635   -3.8077 C   0  0  0  0  0
    7.9494   -8.0127   -4.1665 N   0  0  0  0  0
    7.7542   -7.1825   -3.1660 C   0  0  0  0  0
    9.6802   -1.0237   -1.2326 C   0  0  0  0  0
   10.3459   -0.2206   -0.3867 C   0  0  0  0  0
   10.6745    1.1811   -0.7003 C   0  0  0  0  0
   11.2756    1.9358    0.0472 O   0  0  0  0  0
   10.2782    1.5772   -1.9186 O   0  0  0  0  0
    0.9496   -5.6000    6.0308 H   0  0  0  0  0
    0.1525   -4.1353    4.1959 H   0  0  0  0  0
    1.7412   -2.8955    2.8111 H   0  0  0  0  0
    5.0094   -4.5719    5.0744 H   0  0  0  0  0
    3.3830   -5.8097    6.4735 H   0  0  0  0  0
    3.4925   -1.3223    2.4950 H   0  0  0  0  0
    3.5002   -2.6895    1.3355 H   0  0  0  0  0
    5.9362   -0.9946    2.1173 H   0  0  0  0  0
    5.0061   -0.8109    0.6334 H   0  0  0  0  0
    5.5641   -3.1250   -0.0296 H   0  0  0  0  0
    6.4938   -3.3312    1.4976 H   0  0  0  0  0
   11.3267   -2.9958   -1.8797 H   0  0  0  0  0
   10.9499   -5.4166   -1.7721 H   0  0  0  0  0
    7.0797   -4.7562   -0.0628 H   0  0  0  0  0
    7.6947   -6.9297   -0.4332 H   0  0  0  0  0
    9.4255   -7.2232   -0.2396 H   0  0  0  0  0
   10.3281   -8.7407   -1.9675 H   0  0  0  0  0
    9.4179   -9.5477   -4.4502 H   0  0  0  0  0
    6.9629   -6.4461   -3.1072 H   0  0  0  0  0
    9.3428   -0.6657   -2.2005 H   0  0  0  0  0
   10.6977   -0.5699    0.5742 H   0  0  0  0  0
   10.5743    2.5102   -1.9776 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
acrylic acid derivative, 9

>  <PubChem CID>
10199656

>  <Formula>
C22H22N2O4

>  <Molecular Weight>
378.428000

>  <IUPAC Name>
(E)-3-[4-(imidazol-1-ylmethyl)-2-(3-phenoxypropoxy)phenyl]prop-2-enoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)OCCCOC2=C(C=CC(=C2)CN3C=CN=C3)C=CC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OCCCOC2=C(C=CC(=C2)CN3C=CN=C3)/C=C/C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H22N2O4/c25-22(26)10-9-19-8-7-18(16-24-12-11-23-17-24)15-21(19)28-14-4-13-27-20-5-2-1-3-6-20/h1-3,5-12,15,17H,4,13-14,16H2,(H,25,26)/b10-9+

>  <InChI Key>
DIUXXSDTVUVPCU-MDZDMXLPSA-N

