
 CHEMBL420892

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.7174    0.1903    2.0257 C   0  0  0  0  0
    1.8858    0.4750    0.5444 C   0  0  0  0  0
    2.6603    1.6704    0.3705 O   0  0  0  0  0
    3.9789    1.5043    0.1046 C   0  0  0  0  0
    4.5625    0.4404   -0.0210 O   0  0  0  0  0
    4.6528    2.8285    0.0112 C   0  0  0  0  0
    3.9423    4.0335   -0.0493 C   0  0  0  0  0
    4.6300    5.2492   -0.1345 C   0  0  0  0  0
    6.0269    5.2811   -0.1548 C   0  0  0  0  0
    6.7370    4.0817   -0.0957 C   0  0  0  0  0
    6.0524    2.8616   -0.0173 C   0  0  0  0  0
    6.5691    6.5326   -0.2535 O   0  0  0  0  0
    7.9880    6.6378   -0.0895 C   0  0  0  0  0
    8.3860    8.1148   -0.1500 C   0  0  0  0  0
    7.8948    8.8791    1.0312 C   0  0  0  0  0
    8.4628    9.1730    2.2512 C   0  0  0  0  0
    7.6057    9.9127    3.0239 N   0  0  0  0  0
    6.5253   10.0670    2.2945 C   0  0  0  0  0
    6.6499    9.4565    1.0802 N   0  0  0  0  0
    1.0740   -0.6803    2.1830 H   0  0  0  0  0
    1.2740    1.0519    2.5364 H   0  0  0  0  0
    2.6860    0.0022    2.4995 H   0  0  0  0  0
    0.9057    0.6568    0.0906 H   0  0  0  0  0
    2.3293   -0.3833    0.0282 H   0  0  0  0  0
    2.8556    4.0456   -0.0350 H   0  0  0  0  0
    4.0694    6.1799   -0.1812 H   0  0  0  0  0
    7.8216    4.0545   -0.1140 H   0  0  0  0  0
    6.6208    1.9337    0.0249 H   0  0  0  0  0
    8.4865    6.1151   -0.9146 H   0  0  0  0  0
    8.2973    6.2017    0.8688 H   0  0  0  0  0
    7.9869    8.5689   -1.0655 H   0  0  0  0  0
    9.4786    8.1925   -0.1963 H   0  0  0  0  0
    9.4414    8.8898    2.6174 H   0  0  0  0  0
    5.6316   10.6009    2.5883 H   0  0  0  0  0
    5.9453    9.4228    0.3557 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420892

>  <PubChem CID>
10848915

>  <Formula>
C14H16N2O3

>  <Molecular Weight>
260.293000

>  <IUPAC Name>
ethyl 4-[2-(1H-imidazol-5-yl)ethoxy]benzoate

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C1=CC=C(C=C1)OCCC2=CN=CN2

>  <Isomeric SMILES>
CCOC(=O)C1=CC=C(C=C1)OCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C14H16N2O3/c1-2-18-14(17)11-3-5-13(6-4-11)19-8-7-12-9-15-10-16-12/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)

>  <InChI Key>
ABPLWFSNNTVIKC-UHFFFAOYSA-N

