
 CHEMBL282728

 56 59  0  0  0  0  0  0  0  0999 V2000
    9.3637    9.1160    3.4480 C   0  0  0  0  0
    8.4330    8.0731    3.7112 O   0  0  0  0  0
    8.1651    7.2126    2.6825 C   0  0  0  0  0
    7.2760    6.1831    2.9953 C   0  0  0  0  0
    6.9194    5.2301    2.0364 C   0  0  0  0  0
    7.4408    5.2964    0.7374 C   0  0  0  0  0
    8.3426    6.3265    0.4349 C   0  0  0  0  0
    8.6967    7.2809    1.3964 C   0  0  0  0  0
    7.0815    4.2242   -0.2674 C   0  0  0  0  0
    7.1822    4.7252   -1.6090 O   0  0  0  0  0
    8.1340    4.1503   -2.3977 C   0  0  0  0  0
    8.8400    3.2059   -2.0658 O   0  0  0  0  0
    8.2642    4.8768   -3.7433 C   0  0  0  0  0
    8.2222    3.8809   -4.9133 C   0  0  0  0  0
    6.9569    3.0753   -4.9931 C   0  0  0  0  0
    6.7535    1.8354   -4.4171 C   0  0  0  0  0
    5.4860    1.4208   -4.7175 N   0  0  0  0  0
    4.8454    2.3682   -5.4799 C   0  0  0  0  0
    3.5491    2.3702   -6.0086 C   0  0  0  0  0
    3.1627    3.4745   -6.7726 C   0  0  0  0  0
    4.0422    4.5292   -7.0031 C   0  0  0  0  0
    5.3361    4.5090   -6.4694 C   0  0  0  0  0
    5.7484    3.4129   -5.6838 C   0  0  0  0  0
    7.3115    5.9812   -3.9141 N   0  0  0  0  0
    7.6198    7.0551   -4.7175 C   0  0  0  0  0
    8.7038    7.1708   -5.2791 O   0  0  0  0  0
    6.5588    8.0759   -4.9293 C   0  0  0  0  0
    5.5433    8.3116   -3.9951 C   0  0  0  0  0
    4.5805    9.2931   -4.2476 C   0  0  0  0  0
    4.6300   10.0406   -5.4252 C   0  0  0  0  0
    5.6457    9.8168   -6.3524 C   0  0  0  0  0
    6.6107    8.8403   -6.1033 C   0  0  0  0  0
    9.4842    9.6969    4.3674 H   0  0  0  0  0
    8.9882    9.7926    2.6732 H   0  0  0  0  0
   10.3456    8.7122    3.1791 H   0  0  0  0  0
    6.8626    6.1180    3.9990 H   0  0  0  0  0
    6.2349    4.4325    2.3175 H   0  0  0  0  0
    8.7871    6.4010   -0.5550 H   0  0  0  0  0
    9.3947    8.0588    1.1054 H   0  0  0  0  0
    6.0354    3.9295   -0.1270 H   0  0  0  0  0
    7.7028    3.3403   -0.0841 H   0  0  0  0  0
    9.2622    5.3340   -3.7203 H   0  0  0  0  0
    9.0689    3.1870   -4.8250 H   0  0  0  0  0
    8.3666    4.4127   -5.8622 H   0  0  0  0  0
    7.4112    1.2123   -3.8235 H   0  0  0  0  0
    5.0773    0.5415   -4.4322 H   0  0  0  0  0
    2.8657    1.5444   -5.8398 H   0  0  0  0  0
    2.1629    3.5052   -7.1997 H   0  0  0  0  0
    3.7256    5.3746   -7.6091 H   0  0  0  0  0
    6.0163    5.3308   -6.6718 H   0  0  0  0  0
    6.3590    5.8164   -3.6127 H   0  0  0  0  0
    5.5016    7.7661   -3.0570 H   0  0  0  0  0
    3.7949    9.4840   -3.5201 H   0  0  0  0  0
    3.8819   10.8062   -5.6161 H   0  0  0  0  0
    5.6926   10.4045   -7.2659 H   0  0  0  0  0
    7.4068    8.6759   -6.8276 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL282728

>  <PubChem CID>
10410322

>  <Formula>
C26H24N2O4

>  <Molecular Weight>
428.488000

>  <IUPAC Name>
(4-methoxyphenyl)methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)COC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)COC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H24N2O4/c1-31-21-13-11-18(12-14-21)17-32-26(30)24(28-25(29)19-7-3-2-4-8-19)15-20-16-27-23-10-6-5-9-22(20)23/h2-14,16,24,27H,15,17H2,1H3,(H,28,29)/t24-/m0/s1

>  <InChI Key>
AYWZDQSVYRGCLX-DEOSSOPVSA-N

