
 CHEMBL415989

 60 62  0  0  0  0  0  0  0  0999 V2000
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    0.5221    1.3253    0.2965 C   0  0  0  0  0
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   -2.8869   -3.8762    1.5224 C   0  0  0  0  0
   -3.5852   -4.3759    0.6535 O   0  0  0  0  0
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   -3.1910   -9.2111    2.3413 C   0  0  0  0  0
   -2.5444   -9.4608    1.1473 C   0  0  0  0  0
   -2.2147  -10.7852    1.0322 N   0  0  0  0  0
   -2.6639  -11.3494    2.1276 C   0  0  0  0  0
   -3.2649  -10.4403    2.9503 N   0  0  0  0  0
    2.6928    0.0462    0.1222 C   0  0  0  0  0
    3.1488    0.1746   -1.2380 N   0  0  0  0  0
    3.2986    1.3952   -1.8170 C   0  0  0  0  0
    3.3157    2.4675   -1.2309 O   0  0  0  0  0
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    1.7728    3.9184   -6.2765 C   0  0  0  0  0
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    2.4496    4.5109   -8.2971 C   0  0  0  0  0
    2.2191    4.9738   -7.0341 N   0  0  0  0  0
   -1.3722    2.3428    0.4133 H   0  0  0  0  0
    1.0931    2.2513    0.3494 H   0  0  0  0  0
    0.9249   -2.0409   -0.0083 H   0  0  0  0  0
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   -4.6157   -5.3344    2.7244 H   0  0  0  0  0
   -3.6913   -5.4861    4.2169 H   0  0  0  0  0
   -1.9319   -6.8177    3.0583 H   0  0  0  0  0
   -2.7725   -6.6520    1.5391 H   0  0  0  0  0
   -4.7873   -7.8451    2.5593 H   0  0  0  0  0
   -3.8414   -8.0848    4.0277 H   0  0  0  0  0
   -2.2992   -8.7555    0.3632 H   0  0  0  0  0
   -2.5873  -12.3992    2.3760 H   0  0  0  0  0
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    2.8183    5.1454   -9.0917 H   0  0  0  0  0
    2.3547    5.9249   -6.7199 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
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  7 38  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL415989

>  <PubChem CID>
10646764

>  <Formula>
C22H28N6O4

>  <Molecular Weight>
440.504000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N-[[3-[[3-(1H-imidazol-5-yl)propoxycarbonylamino]methyl]phenyl]methyl]carbamate

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC(=C1)CNC(=O)OCCCC2=CN=CN2)CNC(=O)OCCCC3=CN=CN3

>  <Isomeric SMILES>
C1=CC(=CC(=C1)CNC(=O)OCCCC2=CN=CN2)CNC(=O)OCCCC3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C22H28N6O4/c29-21(31-8-2-6-19-13-23-15-27-19)25-11-17-4-1-5-18(10-17)12-26-22(30)32-9-3-7-20-14-24-16-28-20/h1,4-5,10,13-16H,2-3,6-9,11-12H2,(H,23,27)(H,24,28)(H,25,29)(H,26,30)

>  <InChI Key>
ANTZCCLUSVYIOC-UHFFFAOYSA-N

