
 CHEMBL1079553

 41 41  0  0  0  0  0  0  0  0999 V2000
    4.2820    6.8367    2.6932 C   0  0  0  0  0
    3.8157    5.4715    3.1769 C   0  0  0  0  0
    4.4824    4.3065    2.4411 C   0  0  0  0  0
    4.1267    4.2481    0.9512 C   0  0  0  0  0
    4.7885    3.0593    0.2303 C   0  0  0  0  0
    4.3120    2.9651   -1.2194 C   0  0  0  0  0
    6.2419    3.0775    0.3011 N   0  0  0  0  0
    7.0404    4.0670   -0.1830 C   0  0  0  0  0
    6.6623    5.1164   -0.6814 O   0  0  0  0  0
    8.3329    3.6962   -0.0231 O   0  0  0  0  0
    9.3293    4.6104   -0.5048 C   0  0  0  0  0
   10.2662    4.9951    0.6348 C   0  0  0  0  0
    9.5443    5.7611    1.7462 C   0  0  0  0  0
   10.4888    6.1452    2.8302 C   0  0  0  0  0
   10.9199    5.4765    3.9560 C   0  0  0  0  0
   11.8184    6.2333    4.6615 N   0  0  0  0  0
   11.9346    7.3525    3.9860 C   0  0  0  0  0
   11.1450    7.3502    2.8717 N   0  0  0  0  0
    3.8967    7.6214    3.3520 H   0  0  0  0  0
    3.9191    7.0479    1.6830 H   0  0  0  0  0
    5.3746    6.9024    2.6894 H   0  0  0  0  0
    2.7259    5.4023    3.0823 H   0  0  0  0  0
    4.0478    5.3831    4.2450 H   0  0  0  0  0
    4.1675    3.3705    2.9191 H   0  0  0  0  0
    5.5685    4.3782    2.5714 H   0  0  0  0  0
    4.4101    5.1850    0.4611 H   0  0  0  0  0
    3.0368    4.1633    0.8533 H   0  0  0  0  0
    4.4844    2.1365    0.7402 H   0  0  0  0  0
    4.5737    3.8613   -1.7917 H   0  0  0  0  0
    3.2250    2.8426   -1.2648 H   0  0  0  0  0
    4.7706    2.1065   -1.7224 H   0  0  0  0  0
    6.7320    2.2611    0.6399 H   0  0  0  0  0
    8.9056    5.5082   -0.9677 H   0  0  0  0  0
    9.8985    4.0835   -1.2781 H   0  0  0  0  0
   11.0855    5.6036    0.2322 H   0  0  0  0  0
   10.7145    4.0863    1.0562 H   0  0  0  0  0
    8.7443    5.1450    2.1740 H   0  0  0  0  0
    9.0659    6.6577    1.3333 H   0  0  0  0  0
   10.6346    4.4876    4.2919 H   0  0  0  0  0
   12.5660    8.1900    4.2505 H   0  0  0  0  0
   11.0669    8.1025    2.2014 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  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
 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  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079553

>  <PubChem CID>
10777275

>  <Formula>
C13H23N3O2

>  <Molecular Weight>
253.346000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N-[(2R)-hexan-2-yl]carbamate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
CCCC[C@@H](C)NC(=O)OCCCC1=CN=CN1

>  <InChI Std. ID>
InChI=1S/C13H23N3O2/c1-3-4-6-11(2)16-13(17)18-8-5-7-12-9-14-10-15-12/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m1/s1

>  <InChI Key>
BOAJEIFQZOFOCK-LLVKDONJSA-N

