
 CID 44370617

 44 43  0  0  0  0  0  0  0  0999 V2000
    4.8693    5.2853   -0.2183 C   0  0  0  0  0
    5.1600    3.8751    0.2693 C   0  0  0  0  0
    4.0018    2.9303   -0.0397 C   0  0  0  0  0
    4.2824    1.5822    0.3928 N   0  0  0  0  0
    4.9425    0.6828   -0.3869 C   0  0  0  0  0
    5.3000    0.8799   -1.5394 O   0  0  0  0  0
    5.1397   -0.4562    0.3185 O   0  0  0  0  0
    5.9114   -1.4667   -0.3507 C   0  0  0  0  0
    5.0249   -2.2945   -1.2808 C   0  0  0  0  0
    5.7866   -3.4102   -1.9958 C   0  0  0  0  0
    6.8202   -2.8929   -2.9317 C   0  0  0  0  0
    8.1863   -2.7495   -2.8109 C   0  0  0  0  0
    8.7254   -2.2035   -3.9454 N   0  0  0  0  0
    7.7089   -2.0074   -4.7519 C   0  0  0  0  0
    6.5341   -2.4147   -4.1871 N   0  0  0  0  0
   -1.8029    2.2141   -4.0581 C   0  0  0  0  0
   -2.5738    2.0857   -2.9705 C   0  0  0  0  0
   -3.7849    1.2680   -3.0551 C   0  0  0  0  0
   -4.1337    0.5623   -3.9811 O   0  0  0  0  0
   -4.5153    1.4037   -1.9386 O   0  0  0  0  0
   -0.5778    3.0162   -4.0788 C   0  0  0  0  0
    0.0642    3.2662   -5.0821 O   0  0  0  0  0
   -0.1934    3.4513   -2.8697 O   0  0  0  0  0
    5.6988    5.9535    0.0335 H   0  0  0  0  0
    3.9603    5.6819    0.2451 H   0  0  0  0  0
    4.7370    5.3035   -1.3049 H   0  0  0  0  0
    5.3447    3.8938    1.3501 H   0  0  0  0  0
    6.0816    3.5124   -0.2013 H   0  0  0  0  0
    3.7950    2.9237   -1.1159 H   0  0  0  0  0
    3.0941    3.2534    0.4802 H   0  0  0  0  0
    4.1257    1.3049    1.3511 H   0  0  0  0  0
    6.3330   -2.1104    0.4294 H   0  0  0  0  0
    6.7573   -1.0062   -0.8726 H   0  0  0  0  0
    4.5321   -1.6424   -2.0120 H   0  0  0  0  0
    4.2127   -2.7362   -0.6892 H   0  0  0  0  0
    5.0718   -4.0261   -2.5562 H   0  0  0  0  0
    6.2543   -4.0731   -1.2578 H   0  0  0  0  0
    8.8090   -2.9997   -1.9615 H   0  0  0  0  0
    7.7589   -1.5782   -5.7438 H   0  0  0  0  0
    5.6213   -2.3559   -4.6171 H   0  0  0  0  0
   -2.0547    1.7405   -5.0017 H   0  0  0  0  0
   -2.3547    2.5658   -2.0250 H   0  0  0  0  0
   -5.3014    0.8405   -2.0985 H   0  0  0  0  0
    0.6363    3.9394   -3.0558 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 43  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CID 44370617

>  <PubChem CID>
44370617

>  <Formula>
C14H21N3O6

>  <Molecular Weight>
327.337000

>  <IUPAC Name>
(E)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-propylcarbamate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCNC(=O)OCCCC1=CN=CN1.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
CCCNC(=O)OCCCC1=CN=CN1.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C10H17N3O2.C4H4O4/c1-2-5-12-10(14)15-6-3-4-9-7-11-8-13-9;5-3(6)1-2-4(7)8/h7-8H,2-6H2,1H3,(H,11,13)(H,12,14);1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
CXGNADHMTVMSMN-WLHGVMLRSA-N

