
 CHEMBL292176

 63 66  0  0  0  0  0  0  0  0999 V2000
   10.5082    4.7711   -3.9588 C   0  0  0  0  0
   11.0459    3.5929   -4.4694 C   0  0  0  0  0
   10.9137    2.3963   -3.7599 C   0  0  0  0  0
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    9.8476    4.7542   -2.7341 C   0  0  0  0  0
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    8.8806    0.8431   -0.9504 C   0  0  0  0  0
    8.8879   -0.4123   -0.2179 N   0  0  0  0  0
    8.1777   -0.5231    0.9631 C   0  0  0  0  0
    7.5236    0.4045    1.4360 O   0  0  0  0  0
    8.1822   -1.9254    1.5908 C   0  0  0  0  0
    8.1771   -1.7586    3.1174 C   0  0  0  0  0
    8.2532   -3.0446    3.8839 C   0  0  0  0  0
    9.2204   -4.0242    3.7636 C   0  0  0  0  0
    8.9452   -5.0148    4.6672 N   0  0  0  0  0
    7.8225   -4.6981    5.3946 C   0  0  0  0  0
    7.1934   -5.3971    6.4320 C   0  0  0  0  0
    6.0558   -4.8218    7.0054 C   0  0  0  0  0
    5.5672   -3.5983    6.5555 C   0  0  0  0  0
    6.2085   -2.9135    5.5170 C   0  0  0  0  0
    7.3606   -3.4697    4.9221 C   0  0  0  0  0
    6.9899   -2.6173    1.1040 N   0  0  0  0  0
    7.0000   -3.2698   -0.1073 C   0  0  0  0  0
    8.0070   -3.3594   -0.8094 O   0  0  0  0  0
    5.6312   -3.7972   -0.5531 C   0  0  0  0  0
    5.1390   -2.9087   -1.6105 N   0  0  0  0  0
    3.8033   -3.2869   -2.0677 C   0  0  0  0  0
    3.2489   -2.3580   -3.1210 C   0  0  0  0  0
    2.0272   -2.6599   -3.7209 C   0  0  0  0  0
    1.4259   -1.9009   -4.6666 N   0  0  0  0  0
    2.0691   -0.7736   -5.0358 C   0  0  0  0  0
    3.2807   -0.3717   -4.5028 C   0  0  0  0  0
    3.8718   -1.1731   -3.5295 C   0  0  0  0  0
   10.6117    5.7026   -4.5085 H   0  0  0  0  0
   11.5748    3.6056   -5.4188 H   0  0  0  0  0
   11.3535    1.4910   -4.1732 H   0  0  0  0  0
    9.2189    3.5951   -1.0575 H   0  0  0  0  0
    9.4369    5.6741   -2.3253 H   0  0  0  0  0
   11.0321    0.9873   -1.1146 H   0  0  0  0  0
   10.2400    0.2144   -2.4815 H   0  0  0  0  0
    7.9942    0.8438   -1.5947 H   0  0  0  0  0
    8.7611    1.6547   -0.2258 H   0  0  0  0  0
    9.0290   -1.2793   -0.7349 H   0  0  0  0  0
    9.0787   -2.4661    1.2656 H   0  0  0  0  0
    7.2797   -1.2071    3.4261 H   0  0  0  0  0
    9.0306   -1.1351    3.4168 H   0  0  0  0  0
   10.0837   -4.0998    3.1156 H   0  0  0  0  0
    9.4944   -5.8525    4.7988 H   0  0  0  0  0
    7.5746   -6.3481    6.7889 H   0  0  0  0  0
    5.5481   -5.3361    7.8181 H   0  0  0  0  0
    4.6836   -3.1652    7.0176 H   0  0  0  0  0
    5.8212   -1.9553    5.1839 H   0  0  0  0  0
    6.0963   -2.2746    1.4391 H   0  0  0  0  0
    4.9439   -3.8114    0.3002 H   0  0  0  0  0
    5.7581   -4.8251   -0.9104 H   0  0  0  0  0
    5.7894   -2.9702   -2.3972 H   0  0  0  0  0
    3.1099   -3.2778   -1.2177 H   0  0  0  0  0
    3.8319   -4.3035   -2.4797 H   0  0  0  0  0
    1.4717   -3.5534   -3.4464 H   0  0  0  0  0
    1.5675   -0.1791   -5.7937 H   0  0  0  0  0
    3.7545    0.5466   -4.8306 H   0  0  0  0  0
    4.8153   -0.8570   -3.0916 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
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 15 16  1  0  0  0
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 24 25  2  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL292176

>  <PubChem CID>
44300429

>  <Formula>
C27H29N5O2

>  <Molecular Weight>
455.562000

>  <IUPAC Name>
3-(1H-indol-3-yl)-N-(2-phenylethyl)-2-[[2-(pyridin-3-ylmethylamino)acetyl]amino]propanamide

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNCC4=CN=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNCC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H29N5O2/c33-26(19-29-17-21-9-6-13-28-16-21)32-25(15-22-18-31-24-11-5-4-10-23(22)24)27(34)30-14-12-20-7-2-1-3-8-20/h1-11,13,16,18,25,29,31H,12,14-15,17,19H2,(H,30,34)(H,32,33)

>  <InChI Key>
CERUDGRKJUYCGK-UHFFFAOYSA-N

