
 CHEMBL418898

 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.1017   -2.9761    0.3108 C   0  0  0  0  0
   -0.0089   -4.3074    1.0238 C   0  0  0  0  0
    1.2486   -3.6135    0.5314 C   0  0  0  0  0
    2.1724   -2.9850    1.5181 C   0  0  0  0  0
    1.7429   -2.3952    2.5022 O   0  0  0  0  0
    3.5051   -3.0913    1.2268 N   0  0  0  0  0
    4.5192   -2.4381    2.0574 C   0  0  0  0  0
    4.7725   -3.1543    3.3918 C   0  0  0  0  0
    5.2147   -4.5882    3.2846 C   0  0  0  0  0
    6.4164   -5.0464    2.7770 C   0  0  0  0  0
    6.4570   -6.4070    2.9181 N   0  0  0  0  0
    5.3171   -6.8550    3.5405 C   0  0  0  0  0
    4.9551   -8.1507    3.9291 C   0  0  0  0  0
    3.7265   -8.3144    4.5741 C   0  0  0  0  0
    2.8906   -7.2257    4.8080 C   0  0  0  0  0
    3.2663   -5.9373    4.4076 C   0  0  0  0  0
    4.5083   -5.7406    3.7676 C   0  0  0  0  0
    5.8301   -2.2126    1.3002 C   0  0  0  0  0
    6.8374   -1.6779    1.7336 O   0  0  0  0  0
    5.8060   -2.6568    0.0209 O   0  0  0  0  0
   -0.6160   -5.5056    0.3327 C   0  0  0  0  0
   -2.0092   -5.5760    0.1487 C   0  0  0  0  0
   -2.6138   -6.6697   -0.4740 C   0  0  0  0  0
   -1.8316   -7.7261   -0.9271 C   0  0  0  0  0
   -0.4506   -7.6882   -0.7497 C   0  0  0  0  0
    0.1486   -6.5910   -0.1208 C   0  0  0  0  0
   -0.4837   -2.9478   -0.7033 H   0  0  0  0  0
   -0.3774   -2.1126    0.9070 H   0  0  0  0  0
   -0.1596   -4.2873    2.1030 H   0  0  0  0  0
    1.7248   -4.0219   -0.3542 H   0  0  0  0  0
    3.8274   -3.5849    0.4032 H   0  0  0  0  0
    4.1365   -1.4315    2.2736 H   0  0  0  0  0
    3.8595   -3.1075    3.9976 H   0  0  0  0  0
    5.5347   -2.6081    3.9632 H   0  0  0  0  0
    7.2595   -4.5204    2.3489 H   0  0  0  0  0
    7.2283   -6.9991    2.6439 H   0  0  0  0  0
    5.6071   -8.9998    3.7529 H   0  0  0  0  0
    3.4219   -9.3057    4.9017 H   0  0  0  0  0
    1.9395   -7.3731    5.3139 H   0  0  0  0  0
    2.6067   -5.0966    4.6045 H   0  0  0  0  0
    6.6947   -2.4147   -0.3172 H   0  0  0  0  0
   -2.6344   -4.7584    0.5032 H   0  0  0  0  0
   -3.6929   -6.6933   -0.5995 H   0  0  0  0  0
   -2.2981   -8.5796   -1.4117 H   0  0  0  0  0
    0.1623   -8.5161   -1.0963 H   0  0  0  0  0
    1.2270   -6.5893    0.0199 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL418898

>  <PubChem CID>
9863132

>  <Formula>
C21H20N2O3

>  <Molecular Weight>
348.402000

>  <IUPAC Name>
(2S)-3-(1H-indol-3-yl)-2-[(2-phenylcyclopropanecarbonyl)amino]propanoic acid

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C(C1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1C(C1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H20N2O3/c24-20(17-11-16(17)13-6-2-1-3-7-13)23-19(21(25)26)10-14-12-22-18-9-5-4-8-15(14)18/h1-9,12,16-17,19,22H,10-11H2,(H,23,24)(H,25,26)/t16?,17?,19-/m0/s1

>  <InChI Key>
DRPGADQFIJJWNZ-TVPLGVNVSA-N

