
 CHEMBL170102

 66 68  0  0  0  0  0  0  0  0999 V2000
    4.0298   -5.1057    1.7944 C   0  0  0  0  0
    4.1110   -3.5877    1.7071 C   0  0  0  0  0
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    4.7037   -1.6703    3.7133 O   0  0  0  0  0
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    1.6753    0.3101    5.8582 C   0  0  0  0  0
    0.5208   -0.4172    6.1453 C   0  0  0  0  0
    0.3404   -1.6862    5.5956 C   0  0  0  0  0
    1.3116   -2.2288    4.7492 C   0  0  0  0  0
    4.1509   -5.4404    2.8312 H   0  0  0  0  0
    4.8128   -5.5854    1.1994 H   0  0  0  0  0
    3.0629   -5.4726    1.4344 H   0  0  0  0  0
    5.1255   -3.2692    1.9753 H   0  0  0  0  0
    5.2825   -4.3301   -0.4939 H   0  0  0  0  0
    4.2693   -2.0151   -2.0617 H   0  0  0  0  0
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    6.7467   -2.2581   -2.0497 H   0  0  0  0  0
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    1.0394   -3.5929   -6.5636 H   0  0  0  0  0
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    3.5541    0.3380    4.8060 H   0  0  0  0  0
    1.8224    1.2938    6.2974 H   0  0  0  0  0
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    1.1674   -3.2343    4.3650 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 27  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
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 30 31  2  0  0  0
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 34 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL170102

>  <PubChem CID>
44384181

>  <Formula>
C26H31N5O4

>  <Molecular Weight>
477.565000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-[[(2R)-1-(dimethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N(C)C)NC(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N(C)C)NC(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C26H31N5O4/c1-16(29-25(34)18-10-6-5-7-11-18)23(32)28-17(2)24(33)30-22(26(35)31(3)4)14-19-15-27-21-13-9-8-12-20(19)21/h5-13,15-17,22,27H,14H2,1-4H3,(H,28,32)(H,29,34)(H,30,33)/t16-,17-,22+/m0/s1

>  <InChI Key>
HBVRVXXQGJFCIK-PNLZDCPESA-N

