
 CHEMBL494566

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.0612   -4.5396    0.3627 C   0  0  0  0  0
    4.5967   -3.2196    0.2617 O   0  0  0  0  0
    4.8727   -2.8098   -1.0010 C   0  0  0  0  0
    4.7149   -3.4617   -2.0219 O   0  0  0  0  0
    5.3792   -1.4073   -0.9809 C   0  0  0  0  0
    5.7267   -0.7636    0.2227 C   0  0  0  0  0
    6.1669    0.5740    0.1829 C   0  0  0  0  0
    6.2489    1.2043   -1.0530 C   0  0  0  0  0
    5.9350    0.5975   -2.2664 C   0  0  0  0  0
    5.4952   -0.7325   -2.2046 C   0  0  0  0  0
    6.6698    2.4880   -0.8993 O   0  0  0  0  0
    6.8497    2.6908    0.4302 C   0  0  0  0  0
    6.5770    1.5437    1.1515 C   0  0  0  0  0
    6.6567    1.3659    2.6362 C   0  0  0  0  0
    8.0406    1.6652    3.2240 C   0  0  0  0  0
    9.0858    0.7848    2.7338 N   0  0  0  0  0
    9.2359   -0.5001    3.2130 C   0  0  0  0  0
    8.5332   -0.9653    4.1031 O   0  0  0  0  0
   10.3923   -1.2538    2.5629 C   0  0  0  0  0
   11.7339   -0.8020    3.1656 C   0  0  0  0  0
   12.4280   -2.0726    3.6471 C   0  0  0  0  0
   11.2879   -3.0309    3.9395 C   0  0  0  0  0
   10.3202   -2.7667    2.7968 C   0  0  0  0  0
    4.8662   -5.2725    0.2635 H   0  0  0  0  0
    3.2793   -4.7164   -0.3816 H   0  0  0  0  0
    3.6145   -4.6439    1.3567 H   0  0  0  0  0
    5.6507   -1.2761    1.1776 H   0  0  0  0  0
    6.0173    1.1338   -3.2044 H   0  0  0  0  0
    5.2289   -1.2383   -3.1331 H   0  0  0  0  0
    7.1689    3.6872    0.7040 H   0  0  0  0  0
    6.3590    0.3454    2.9040 H   0  0  0  0  0
    5.9230    2.0352    3.1027 H   0  0  0  0  0
    7.9951    1.5693    4.3148 H   0  0  0  0  0
    8.3519    2.6893    2.9920 H   0  0  0  0  0
    9.5719    1.0482    1.8857 H   0  0  0  0  0
   10.3617   -1.0545    1.4847 H   0  0  0  0  0
   11.5894   -0.1170    4.0098 H   0  0  0  0  0
   12.3514   -0.2803    2.4267 H   0  0  0  0  0
   13.0640   -2.4761    2.8501 H   0  0  0  0  0
   13.0582   -1.8955    4.5237 H   0  0  0  0  0
   11.6184   -4.0731    3.9700 H   0  0  0  0  0
   10.8207   -2.7885    4.9009 H   0  0  0  0  0
   10.6730   -3.2878    1.8977 H   0  0  0  0  0
    9.3147   -3.1372    3.0171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
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 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL494566

>  <PubChem CID>
9861677

>  <Formula>
C18H21NO4

>  <Molecular Weight>
315.369000

>  <IUPAC Name>
methyl 3-[2-(cyclopentanecarbonylamino)ethyl]-1-benzofuran-5-carboxylate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)C1=CC2=C(C=C1)OC=C2CCNC(=O)C3CCCC3

>  <Isomeric SMILES>
COC(=O)C1=CC2=C(C=C1)OC=C2CCNC(=O)C3CCCC3

>  <InChI Std. ID>
InChI=1S/C18H21NO4/c1-22-18(21)13-6-7-16-15(10-13)14(11-23-16)8-9-19-17(20)12-4-2-3-5-12/h6-7,10-12H,2-5,8-9H2,1H3,(H,19,20)

>  <InChI Key>
CUUQICZMRYXTLF-UHFFFAOYSA-N

