
 CID 44351978

 43 43  0  0  0  0  0  0  0  0999 V2000
   -2.6127    1.7221    0.9513 C   0  0  0  0  0
   -1.0770    1.9509   -0.0365 C   0  0  0  0  0
   -0.2007    0.4963   -0.6782 C   0  0  0  0  0
   -0.7970   -1.1843   -0.3299 C   0  0  0  0  0
   -2.3457   -1.4114    0.6506 C   0  0  0  0  0
   -3.2382    0.0475    1.2661 C   0  0  0  0  0
   -4.4741   -0.1252    2.0280 C   0  0  0  0  0
   -4.8983   -1.2437    2.2813 O   0  0  0  0  0
    0.8775    0.5828   -1.5138 O   0  0  0  0  0
    0.9160    1.8151   -2.2331 C   0  0  0  0  0
    1.7724    1.6374   -3.4842 C   0  0  0  0  0
    1.1921    0.5721   -4.4190 C   0  0  0  0  0
    1.9796    0.4673   -5.6757 C   0  0  0  0  0
    1.8618    1.0971   -6.8961 C   0  0  0  0  0
    2.8349    0.6716   -7.7620 N   0  0  0  0  0
    3.5367   -0.2104   -7.0894 C   0  0  0  0  0
    3.0569   -0.3709   -5.8212 N   0  0  0  0  0
   -0.4639   -0.6222    2.1084 C   0  0  0  0  0
   -1.1307    0.2083    1.2036 C   0  0  0  0  0
   -2.2810    0.3028   -0.5875 C   0  0  0  0  0
   -2.8348    1.2480   -1.2016 O   0  0  0  0  0
   -2.6411   -0.7910   -1.4264 O   0  0  0  0  0
    0.2084   -0.1879    3.3498 C   0  0  0  0  0
    0.9525   -0.8937    4.0069 O   0  0  0  0  0
   -0.1118    1.0506    3.7527 O   0  0  0  0  0
   -3.1594    2.5936    1.3029 H   0  0  0  0  0
   -0.7369    2.9588   -0.2602 H   0  0  0  0  0
   -0.2914   -2.0469   -0.7574 H   0  0  0  0  0
   -2.7488   -2.4083    0.8199 H   0  0  0  0  0
   -4.9810    0.7945    2.3593 H   0  0  0  0  0
    1.3587    2.5888   -1.5955 H   0  0  0  0  0
   -0.0884    2.1310   -2.5436 H   0  0  0  0  0
    2.7900    1.3485   -3.1937 H   0  0  0  0  0
    1.8429    2.5997   -4.0065 H   0  0  0  0  0
    0.1523    0.8202   -4.6659 H   0  0  0  0  0
    1.1715   -0.4034   -3.9179 H   0  0  0  0  0
    1.1290    1.8352   -7.1964 H   0  0  0  0  0
    4.3913   -0.7588   -7.4620 H   0  0  0  0  0
    3.4319   -0.9956   -5.1206 H   0  0  0  0  0
   -0.3734   -1.7006    2.0035 H   0  0  0  0  0
   -0.9062    1.1679    1.7184 H   0  0  0  0  0
   -3.1521   -0.3169   -2.1164 H   0  0  0  0  0
    0.3789    1.1523    4.5956 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 42  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CID 44351978

>  <PubChem CID>
44351978

>  <Formula>
C17H18N2O6

>  <Molecular Weight>
346.339000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;4-[3-(1H-imidazol-5-yl)propoxy]benzaldehyde

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC=C1C=O)OCCCC2=CN=CN2.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1C=O)OCCCC2=CN=CN2.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C13H14N2O2.C4H4O4/c16-9-11-3-5-13(6-4-11)17-7-1-2-12-8-14-10-15-12;5-3(6)1-2-4(7)8/h3-6,8-10H,1-2,7H2,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-

>  <InChI Key>
DBLXZQGERAOAOC-BTJKTKAUSA-N

