
 CID 44370594

 44 43  0  0  0  0  0  0  0  0999 V2000
    5.3257    0.0983   -3.2318 C   0  0  0  0  0
    3.9297    0.6950   -3.0787 C   0  0  0  0  0
    2.9330   -0.3870   -2.6659 C   0  0  0  0  0
    3.9540    1.7752   -2.1097 N   0  0  0  0  0
    2.9273    2.6560   -1.9567 C   0  0  0  0  0
    1.9431    2.7344   -2.6741 O   0  0  0  0  0
    3.1590    3.4066   -0.8517 O   0  0  0  0  0
    2.1216    4.3374   -0.5079 C   0  0  0  0  0
    1.0632    3.6461    0.3474 C   0  0  0  0  0
   -0.0387    4.6196    0.7591 C   0  0  0  0  0
   -1.0675    3.9675    1.6136 C   0  0  0  0  0
   -1.9605    2.9448    1.3691 C   0  0  0  0  0
   -2.7333    2.6938    2.4733 N   0  0  0  0  0
   -2.3363    3.5575    3.3779 C   0  0  0  0  0
   -1.3273    4.3482    2.9072 N   0  0  0  0  0
   -0.9352   -1.9759    0.5102 C   0  0  0  0  0
   -1.2794   -1.0994   -0.4445 C   0  0  0  0  0
   -2.6633   -0.9209   -0.8949 C   0  0  0  0  0
   -3.0204   -0.0830   -1.7022 O   0  0  0  0  0
   -3.5277   -1.7924   -0.3523 O   0  0  0  0  0
    0.4438   -2.1634    0.9601 C   0  0  0  0  0
    0.7782   -2.8980    1.8724 O   0  0  0  0  0
    1.3471   -1.4651    0.2571 O   0  0  0  0  0
    6.0401    0.8591   -3.5635 H   0  0  0  0  0
    5.3281   -0.7140   -3.9661 H   0  0  0  0  0
    5.6908   -0.3032   -2.2792 H   0  0  0  0  0
    3.6113    1.1156   -4.0404 H   0  0  0  0  0
    3.1746   -0.7823   -1.6738 H   0  0  0  0  0
    2.9380   -1.2187   -3.3775 H   0  0  0  0  0
    1.9127    0.0090   -2.6238 H   0  0  0  0  0
    4.6335    1.7773   -1.3624 H   0  0  0  0  0
    1.6879    4.7962   -1.4045 H   0  0  0  0  0
    2.5968    5.1424    0.0635 H   0  0  0  0  0
    1.5417    3.2077    1.2330 H   0  0  0  0  0
    0.6379    2.7979   -0.2040 H   0  0  0  0  0
   -0.5267    5.0278   -0.1343 H   0  0  0  0  0
    0.4050    5.4694    1.2928 H   0  0  0  0  0
   -2.0881    2.3780    0.4548 H   0  0  0  0  0
   -2.7373    3.6595    4.3775 H   0  0  0  0  0
   -0.8688    5.0870    3.4223 H   0  0  0  0  0
   -1.6651   -2.5991    1.0133 H   0  0  0  0  0
   -0.5568   -0.4595   -0.9384 H   0  0  0  0  0
   -4.3901   -1.5383   -0.7413 H   0  0  0  0  0
    2.1996   -1.7142    0.6697 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  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  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 44370594

>  <PubChem CID>
44370594

>  <Formula>
C14H21N3O6

>  <Molecular Weight>
327.337000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C10H17N3O2.C4H4O4/c1-8(2)13-10(14)15-5-3-4-9-6-11-7-12-9;5-3(6)1-2-4(7)8/h6-8H,3-5H2,1-2H3,(H,11,12)(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
ADQANUWWTHCQCN-WLHGVMLRSA-N

