
 CHEMBL423473

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.3938    0.6147   -0.9494 C   0  0  0  0  0
    1.7513    0.6996   -0.6281 C   0  0  0  0  0
    2.1378    1.1417    0.6360 C   0  0  0  0  0
    1.1774    1.4974    1.5810 C   0  0  0  0  0
   -0.1788    1.4064    1.2591 C   0  0  0  0  0
   -0.5842    0.9678   -0.0096 C   0  0  0  0  0
   -2.0507    0.8511   -0.3491 C   0  0  0  0  0
   -2.7576    2.2049   -0.3816 C   0  0  0  0  0
   -4.2239    2.0424   -0.6908 C   0  0  0  0  0
   -4.7869    0.9812   -0.9209 O   0  0  0  0  0
   -4.8268    3.2638   -0.6806 O   0  0  0  0  0
   -6.2442    3.2662   -0.9217 C   0  0  0  0  0
   -6.5159    3.2678   -2.4248 C   0  0  0  0  0
   -8.0051    3.3058   -2.7660 C   0  0  0  0  0
   -8.6690    4.5665   -2.3385 C   0  0  0  0  0
   -9.6861    4.8118   -1.4407 C   0  0  0  0  0
   -9.9556    6.1526   -1.3608 N   0  0  0  0  0
   -9.1298    6.7244   -2.2050 C   0  0  0  0  0
   -8.3394    5.8052   -2.8326 N   0  0  0  0  0
    4.1557    1.2609    1.1184 I   0  0  0  0  0
    0.1075    0.2612   -1.9378 H   0  0  0  0  0
    2.4915    0.4132   -1.3709 H   0  0  0  0  0
    1.4663    1.8396    2.5713 H   0  0  0  0  0
   -0.9173    1.6738    2.0118 H   0  0  0  0  0
   -2.5257    0.1872    0.3841 H   0  0  0  0  0
   -2.1697    0.3549   -1.3210 H   0  0  0  0  0
   -2.3075    2.8463   -1.1485 H   0  0  0  0  0
   -2.6719    2.7064    0.5892 H   0  0  0  0  0
   -6.6326    4.1782   -0.4573 H   0  0  0  0  0
   -6.7277    2.4195   -0.4202 H   0  0  0  0  0
   -6.0770    2.3680   -2.8733 H   0  0  0  0  0
   -5.9877    4.1107   -2.8883 H   0  0  0  0  0
   -8.5094    2.4463   -2.3071 H   0  0  0  0  0
   -8.1258    3.1946   -3.8510 H   0  0  0  0  0
  -10.2344    4.0943   -0.8431 H   0  0  0  0  0
   -9.0594    7.7854   -2.4035 H   0  0  0  0  0
   -7.6311    6.0099   -3.5239 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL423473

>  <PubChem CID>
10620015

>  <Formula>
C15H17IN2O2

>  <Molecular Weight>
384.217000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC=C1CCC(=O)OCCCC2=CN=CN2)I

>  <Isomeric SMILES>
C1=CC(=CC=C1CCC(=O)OCCCC2=CN=CN2)I

>  <InChI Std. ID>
InChI=1S/C15H17IN2O2/c16-13-6-3-12(4-7-13)5-8-15(19)20-9-1-2-14-10-17-11-18-14/h3-4,6-7,10-11H,1-2,5,8-9H2,(H,17,18)

>  <InChI Key>
ASQUEGTXNJDXRT-UHFFFAOYSA-N

