
 CID 54584377

 51 50  0  0  0  0  0  0  0  0999 V2000
    2.8686    8.9478   -0.8268 C   0  0  0  0  0
    2.3140    7.5409   -0.6705 C   0  0  0  0  0
    3.3704    6.5078   -0.9332 C   0  0  0  0  0
    4.0239    5.8459    0.0345 C   0  0  0  0  0
    5.0837    4.8144   -0.2312 C   0  0  0  0  0
    6.4806    5.3565    0.0808 C   0  0  0  0  0
    7.5209    4.3741   -0.1497 N   0  0  0  0  0
    8.0450    4.0390   -1.3630 C   0  0  0  0  0
    8.9666    3.2427   -1.4674 O   0  0  0  0  0
    7.4362    4.6785   -2.3921 O   0  0  0  0  0
    7.9668    4.4183   -3.6995 C   0  0  0  0  0
    8.9918    5.4920   -4.0422 C   0  0  0  0  0
    9.5583    5.3013   -5.4461 C   0  0  0  0  0
   10.5132    6.3864   -5.7943 C   0  0  0  0  0
   11.8726    6.5152   -5.6050 C   0  0  0  0  0
   12.3232    7.7150   -6.0908 N   0  0  0  0  0
   11.2602    8.3165   -6.5708 C   0  0  0  0  0
   10.1397    7.5516   -6.4173 N   0  0  0  0  0
    0.4852   -1.0844    0.1335 C   0  0  0  0  0
    0.1601    0.2005    0.3320 C   0  0  0  0  0
   -1.1413    0.6241    0.8567 C   0  0  0  0  0
   -1.4612    1.7823    1.0492 O   0  0  0  0  0
   -1.9777   -0.3917    1.1164 O   0  0  0  0  0
    1.7862   -1.5085   -0.3906 C   0  0  0  0  0
    2.1055   -2.6679   -0.5815 O   0  0  0  0  0
    2.6237   -0.4944   -0.6517 O   0  0  0  0  0
    3.2825    9.1054   -1.8284 H   0  0  0  0  0
    3.6625    9.1400   -0.0966 H   0  0  0  0  0
    2.0775    9.6868   -0.6657 H   0  0  0  0  0
    1.4884    7.3882   -1.3751 H   0  0  0  0  0
    1.8950    7.4231    0.3356 H   0  0  0  0  0
    3.6017    6.3071   -1.9779 H   0  0  0  0  0
    3.7976    6.0549    1.0783 H   0  0  0  0  0
    5.0327    4.4713   -1.2715 H   0  0  0  0  0
    4.8797    3.9322    0.3879 H   0  0  0  0  0
    6.5517    5.6532    1.1333 H   0  0  0  0  0
    6.6964    6.2412   -0.5303 H   0  0  0  0  0
    7.9596    3.9144    0.6368 H   0  0  0  0  0
    7.1243    4.4640   -4.3981 H   0  0  0  0  0
    8.3907    3.4102   -3.7755 H   0  0  0  0  0
    9.7999    5.4809   -3.2994 H   0  0  0  0  0
    8.5221    6.4800   -3.9473 H   0  0  0  0  0
    8.7428    5.2784   -6.1797 H   0  0  0  0  0
   10.0687    4.3327   -5.5119 H   0  0  0  0  0
   12.5495    5.8088   -5.1409 H   0  0  0  0  0
   11.2394    9.2935   -7.0347 H   0  0  0  0  0
    9.2063    7.8075   -6.7081 H   0  0  0  0  0
   -0.2001   -1.8967    0.3503 H   0  0  0  0  0
    0.8454    1.0126    0.1152 H   0  0  0  0  0
   -2.7859    0.0492    1.4528 H   0  0  0  0  0
    3.4317   -0.9372   -0.9868 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 13 14  1  0  0  0
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 19 20  2  0  0  0
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 26 51  1  0  0  0
M  END

>  <Chemical Name>
CID 54584377

>  <PubChem CID>
54584377

>  <Formula>
C17H25N3O6

>  <Molecular Weight>
367.402000

>  <IUPAC Name>
(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-[(E)-hex-3-enyl]carbamate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C13H21N3O2.C4H4O4/c1-2-3-4-5-8-15-13(17)18-9-6-7-12-10-14-11-16-12;5-3(6)1-2-4(7)8/h3-4,10-11H,2,5-9H2,1H3,(H,14,16)(H,15,17);1-2H,(H,5,6)(H,7,8)/b4-3+;2-1-

>  <InChI Key>
AYSYMQDIHCDWDY-PGFQXXJOSA-N

