
 CHEMBL277227

 34 35  0  0  0  0  0  0  0  0999 V2000
   -6.1636    1.4790   -5.3231 C   0  0  0  0  0
   -6.1506    1.1034   -6.6690 C   0  0  0  0  0
   -5.5181   -0.0778   -7.0520 C   0  0  0  0  0
   -4.8947   -0.8826   -6.1004 C   0  0  0  0  0
   -4.9118   -0.5070   -4.7546 C   0  0  0  0  0
   -5.5492    0.6751   -4.3514 C   0  0  0  0  0
   -5.6002    1.0655   -2.8926 C   0  0  0  0  0
   -4.2742    1.4974   -2.3008 C   0  0  0  0  0
   -3.1669    1.1185   -2.6542 O   0  0  0  0  0
   -4.5109    2.3281   -1.2418 O   0  0  0  0  0
   -3.3511    2.8359   -0.5603 C   0  0  0  0  0
   -2.9576    1.8862    0.5693 C   0  0  0  0  0
   -1.7154    2.3438    1.3328 C   0  0  0  0  0
   -1.9402    3.5966    2.1028 C   0  0  0  0  0
   -1.6802    4.9188    1.8101 C   0  0  0  0  0
   -2.0751    5.7348    2.8367 N   0  0  0  0  0
   -2.5544    4.9299    3.7557 C   0  0  0  0  0
   -2.4902    3.6242    3.3610 N   0  0  0  0  0
   -5.5093   -0.6437   -9.0518 I   0  0  0  0  0
   -6.6656    2.4025   -5.0414 H   0  0  0  0  0
   -6.6390    1.7396   -7.4027 H   0  0  0  0  0
   -4.3918   -1.8023   -6.3877 H   0  0  0  0  0
   -4.4159   -1.1418   -4.0224 H   0  0  0  0  0
   -5.9776    0.2213   -2.3038 H   0  0  0  0  0
   -6.3166    1.8878   -2.7701 H   0  0  0  0  0
   -3.6372    3.8137   -0.1607 H   0  0  0  0  0
   -2.5229    3.0037   -1.2589 H   0  0  0  0  0
   -2.7671    0.8906    0.1496 H   0  0  0  0  0
   -3.8085    1.7600    1.2510 H   0  0  0  0  0
   -0.8796    2.4821    0.6363 H   0  0  0  0  0
   -1.4125    1.5481    2.0251 H   0  0  0  0  0
   -1.2373    5.3268    0.9102 H   0  0  0  0  0
   -2.9550    5.2300    4.7148 H   0  0  0  0  0
   -2.7951    2.8281    3.9041 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 25  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 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL277227

>  <PubChem CID>
10809147

>  <Formula>
C14H15IN2O2

>  <Molecular Weight>
370.190000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl 2-(4-iodophenyl)acetate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1CC(=O)OCCCC2=CN=CN2)I

>  <Isomeric SMILES>
C1=CC(=CC=C1CC(=O)OCCCC2=CN=CN2)I

>  <InChI Std. ID>
InChI=1S/C14H15IN2O2/c15-12-5-3-11(4-6-12)8-14(18)19-7-1-2-13-9-16-10-17-13/h3-6,9-10H,1-2,7-8H2,(H,16,17)

>  <InChI Key>
AVMKSITYPIVSLI-UHFFFAOYSA-N

