
 CHEMBL3739440

 55 56  0  0  0  0  0  0  0  0999 V2000
    0.3782    0.5225   -1.2399 C   0  0  0  0  0
    1.8739    0.4141   -0.9911 C   0  0  0  0  0
    2.5199    1.7924   -0.8534 C   0  0  0  0  0
    4.0263    1.6777   -0.6165 C   0  0  0  0  0
    4.6729    3.0554   -0.4651 C   0  0  0  0  0
    6.1835    2.9370   -0.2612 C   0  0  0  0  0
    6.8358    4.3113   -0.1055 C   0  0  0  0  0
    8.3506    4.1860    0.0381 C   0  0  0  0  0
    9.0222    5.5521    0.1722 C   0  0  0  0  0
   10.4392    5.3894    0.3228 O   0  0  0  0  0
   11.0922    5.3562   -0.8792 C   0  0  0  0  0
   11.7431    4.1772   -1.2318 C   0  0  0  0  0
   12.4395    4.1018   -2.4391 C   0  0  0  0  0
   12.5091    5.2146   -3.2910 C   0  0  0  0  0
   11.8856    6.4098   -2.8985 C   0  0  0  0  0
   11.1813    6.4818   -1.6948 C   0  0  0  0  0
   13.2927    5.1512   -4.5848 C   0  0  0  0  0
   14.6473    5.6834   -4.4184 N   0  0  0  0  0
   15.5496    4.6784   -3.8042 C   0  0  0  0  0
   16.6264    5.0952   -4.8275 C   0  0  0  0  0
   15.4229    5.5745   -5.6743 C   0  0  0  0  0
   17.6703    6.1594   -4.4469 C   0  0  0  0  0
   18.3843    6.7998   -5.2144 O   0  0  0  0  0
   17.8215    6.3656   -3.1188 O   0  0  0  0  0
   -0.0641   -0.4745   -1.3304 H   0  0  0  0  0
    0.1734    1.0703   -2.1653 H   0  0  0  0  0
   -0.1202    1.0420   -0.4152 H   0  0  0  0  0
    2.3374   -0.1339   -1.8197 H   0  0  0  0  0
    2.0457   -0.1700   -0.0795 H   0  0  0  0  0
    2.0563    2.3342   -0.0201 H   0  0  0  0  0
    2.3350    2.3778   -1.7623 H   0  0  0  0  0
    4.4892    1.1442   -1.4557 H   0  0  0  0  0
    4.2133    1.0839    0.2865 H   0  0  0  0  0
    4.2255    3.5807    0.3873 H   0  0  0  0  0
    4.4699    3.6572   -1.3594 H   0  0  0  0  0
    6.6272    2.4147   -1.1178 H   0  0  0  0  0
    6.3898    2.3302    0.6289 H   0  0  0  0  0
    6.4213    4.8197    0.7733 H   0  0  0  0  0
    6.6012    4.9308   -0.9796 H   0  0  0  0  0
    8.7603    3.6563   -0.8303 H   0  0  0  0  0
    8.6023    3.5712    0.9112 H   0  0  0  0  0
    8.6646    6.0463    1.0828 H   0  0  0  0  0
    8.7591    6.2083   -0.6665 H   0  0  0  0  0
   11.7044    3.3176   -0.5692 H   0  0  0  0  0
   12.9398    3.1739   -2.7038 H   0  0  0  0  0
   11.9637    7.2959   -3.5249 H   0  0  0  0  0
   10.7241    7.4190   -1.3929 H   0  0  0  0  0
   12.7599    5.7549   -5.3316 H   0  0  0  0  0
   13.2807    4.1242   -4.9751 H   0  0  0  0  0
   15.2490    3.6271   -3.9133 H   0  0  0  0  0
   15.7776    4.8569   -2.7497 H   0  0  0  0  0
   17.1358    4.2306   -5.2754 H   0  0  0  0  0
   15.5596    6.5245   -6.2005 H   0  0  0  0  0
   15.0694    4.8268   -6.3961 H   0  0  0  0  0
   18.4845    7.0851   -3.0660 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3739440

>  <PubChem CID>
127037695

>  <Formula>
C20H31NO3

>  <Molecular Weight>
333.472000

>  <IUPAC Name>
1-[(4-nonoxyphenyl)methyl]azetidine-3-carboxylic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCOC1=CC=C(C=C1)CN2CC(C2)C(=O)O

>  <Isomeric SMILES>
CCCCCCCCCOC1=CC=C(C=C1)CN2CC(C2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-13-24-19-11-9-17(10-12-19)14-21-15-18(16-21)20(22)23/h9-12,18H,2-8,13-16H2,1H3,(H,22,23)

>  <InChI Key>
AQMRGNZDLUYITB-UHFFFAOYSA-N

