
 CHEMBL118328

 48 50  0  0  0  0  0  0  0  0999 V2000
    4.5687    0.4490    3.7077 C   0  0  0  0  0
    3.6609    0.8552    2.7315 C   0  0  0  0  0
    4.1199    1.2978    1.4901 C   0  0  0  0  0
    5.4936    1.3427    1.2166 C   0  0  0  0  0
    6.3980    0.9298    2.2043 C   0  0  0  0  0
    5.9365    0.4850    3.4439 C   0  0  0  0  0
    5.9875    1.8153   -0.1310 C   0  0  0  0  0
    5.9665    0.7184   -1.2068 C   0  0  0  0  0
    6.3069    1.3809   -2.5547 C   0  0  0  0  0
    5.5464    2.1452   -3.1429 O   0  0  0  0  0
    7.5938    1.2227   -2.9967 N   0  0  0  0  0
    6.9157   -0.3533   -0.9010 N   0  0  0  0  0
    6.7296   -1.6663   -1.2776 C   0  0  0  0  0
    5.7229   -2.0674   -1.8455 O   0  0  0  0  0
    7.8829   -2.5816   -0.8047 C   0  0  0  0  0
    8.0760   -3.8147   -1.7065 C   0  0  0  0  0
    8.6381   -3.5392   -3.0757 C   0  0  0  0  0
    9.9748   -3.4114   -3.4093 C   0  0  0  0  0
   10.0680   -3.2103   -4.7608 N   0  0  0  0  0
    8.8178   -3.2228   -5.3306 C   0  0  0  0  0
    8.4376   -3.0819   -6.6715 C   0  0  0  0  0
    7.0748   -3.1596   -6.9718 C   0  0  0  0  0
    6.1329   -3.3696   -5.9693 C   0  0  0  0  0
    6.5315   -3.5075   -4.6349 C   0  0  0  0  0
    7.8995   -3.4305   -4.3008 C   0  0  0  0  0
    9.1279   -1.7794   -0.5891 N   0  0  0  0  0
    4.2097    0.1039    4.6735 H   0  0  0  0  0
    2.5938    0.8267    2.9360 H   0  0  0  0  0
    3.3981    1.6096    0.7379 H   0  0  0  0  0
    7.4685    0.9508    2.0151 H   0  0  0  0  0
    6.6445    0.1667    4.2043 H   0  0  0  0  0
    7.0023    2.2223   -0.0233 H   0  0  0  0  0
    5.3689    2.6667   -0.4460 H   0  0  0  0  0
    4.9672    0.2784   -1.3068 H   0  0  0  0  0
    8.0870    0.3850   -2.7179 H   0  0  0  0  0
    7.7842    1.5878   -3.9208 H   0  0  0  0  0
    7.8128   -0.1458   -0.4674 H   0  0  0  0  0
    7.5682   -2.9380    0.1852 H   0  0  0  0  0
    7.1230   -4.3485   -1.8089 H   0  0  0  0  0
    8.7544   -4.5143   -1.1989 H   0  0  0  0  0
   10.8701   -3.4656   -2.8043 H   0  0  0  0  0
   10.9285   -3.0990   -5.2790 H   0  0  0  0  0
    9.1691   -2.9257   -7.4573 H   0  0  0  0  0
    6.7454   -3.0577   -8.0032 H   0  0  0  0  0
    5.0763   -3.4280   -6.2191 H   0  0  0  0  0
    5.7816   -3.6706   -3.8652 H   0  0  0  0  0
    9.8043   -2.3876   -0.1235 H   0  0  0  0  0
    9.5374   -1.6036   -1.5096 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 25  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118328

>  <PubChem CID>
44345938

>  <Formula>
C20H22N4O2

>  <Molecular Weight>
350.422000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)N

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

>  <InChI Std. ID>
InChI=1S/C20H22N4O2/c21-16(11-14-12-23-17-9-5-4-8-15(14)17)20(26)24-18(19(22)25)10-13-6-2-1-3-7-13/h1-9,12,16,18,23H,10-11,21H2,(H2,22,25)(H,24,26)/t16-,18-/m0/s1

>  <InChI Key>
CIZAZGNGSGBRIV-WMZOPIPTSA-N

