
 CHEMBL543338

 79 81  0  0  0  0  0  0  0  0999 V2000
    7.8151    0.1871   -1.7233 C   0  0  0  0  0
    7.7194    0.1861   -0.2678 N   0  0  0  0  0
    8.7673   -0.4734    0.5117 C   0  0  0  0  0
    9.4722    0.5169    1.4093 C   0  0  0  0  0
    9.4538    0.3522    2.8053 C   0  0  0  0  0
   10.0992    1.2768    3.6315 C   0  0  0  0  0
   10.7678    2.3694    3.0723 C   0  0  0  0  0
   10.7923    2.5390    1.6850 C   0  0  0  0  0
   10.1475    1.6168    0.8543 C   0  0  0  0  0
    6.6557    0.7774    0.3779 C   0  0  0  0  0
    6.5905    0.7262    1.6000 O   0  0  0  0  0
    5.5466    1.5267   -0.3607 C   0  0  0  0  0
    4.1883    0.7864   -0.2073 C   0  0  0  0  0
    3.7076    0.5693    1.2155 C   0  0  0  0  0
    3.0281    1.5821    1.9191 C   0  0  0  0  0
    2.5905    1.3599    3.2281 C   0  0  0  0  0
    2.8243    0.1292    3.8459 C   0  0  0  0  0
    3.4858   -0.8862    3.1519 C   0  0  0  0  0
    3.9198   -0.6722    1.8415 C   0  0  0  0  0
    5.4959    2.9008    0.1190 N   0  0  0  0  0
    6.5470    3.7630   -0.0325 C   0  0  0  0  0
    7.5529    3.4046   -0.6287 O   0  0  0  0  0
    6.4847    5.1924    0.4920 C   0  0  0  0  0
    6.4222    6.1794   -0.6960 C   0  0  0  0  0
    5.2010    5.9722   -1.6143 C   0  0  0  0  0
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    4.0384    6.7470   -3.7265 C   0  0  0  0  0
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    5.3880    5.4000    1.4357 N   0  0  0  0  0
    5.3427    4.7376    2.6321 C   0  0  0  0  0
    6.2386    3.9604    2.9300 O   0  0  0  0  0
    4.2122    4.9340    3.5786 C   0  0  0  0  0
    3.1057    5.7668    3.4029 C   0  0  0  0  0
    2.2801    5.6677    4.4688 N   0  0  0  0  0
    2.8417    4.7880    5.3138 C   0  0  0  0  0
    2.3409    4.3667    6.5439 C   0  0  0  0  0
    3.0906    3.4288    7.2755 C   0  0  0  0  0
    4.3135    2.9405    6.7645 C   0  0  0  0  0
    4.7923    3.3839    5.5177 C   0  0  0  0  0
    4.0263    4.3169    4.8090 C   0  0  0  0  0
   -0.6413   -2.1770    0.7182 Cl  0  0  0  0  0
    6.9332   -0.3280   -2.1597 H   0  0  0  0  0
    8.7197   -0.3451   -2.0838 H   0  0  0  0  0
    7.8767    1.2263   -2.1067 H   0  0  0  0  0
    9.5346   -0.9385   -0.1424 H   0  0  0  0  0
    8.3100   -1.2959    1.1059 H   0  0  0  0  0
    8.9368   -0.4884    3.2515 H   0  0  0  0  0
   10.0804    1.1470    4.7058 H   0  0  0  0  0
   11.2663    3.0840    3.7140 H   0  0  0  0  0
   11.3101    3.3858    1.2539 H   0  0  0  0  0
   10.1708    1.7586   -0.2195 H   0  0  0  0  0
    5.7273    1.5664   -1.4528 H   0  0  0  0  0
    4.3298   -0.2093   -0.6852 H   0  0  0  0  0
    3.3887    1.2883   -0.7942 H   0  0  0  0  0
    2.8184    2.5365    1.4580 H   0  0  0  0  0
    2.0668    2.1411    3.7629 H   0  0  0  0  0
    2.4868   -0.0391    4.8604 H   0  0  0  0  0
    3.6635   -1.8408    3.6306 H   0  0  0  0  0
    4.4338   -1.4689    1.3171 H   0  0  0  0  0
    4.6366    3.2403    0.5578 H   0  0  0  0  0
    7.4274    5.4015    1.0464 H   0  0  0  0  0
    7.3457    6.0508   -1.3037 H   0  0  0  0  0
    6.4187    7.2185   -0.3008 H   0  0  0  0  0
    5.2054    4.9361   -2.0171 H   0  0  0  0  0
    4.2609    6.1243   -1.0438 H   0  0  0  0  0
    6.1772    6.7880   -3.3711 H   0  0  0  0  0
    5.2330    7.9933   -2.4085 H   0  0  0  0  0
    3.0937    6.9135   -3.1647 H   0  0  0  0  0
    4.0340    5.7049   -4.1149 H   0  0  0  0  0
    4.9632    7.5073   -5.4066 H   0  0  0  0  0
    4.0867    8.6570   -4.5058 H   0  0  0  0  0
    4.6499    6.0780    1.2044 H   0  0  0  0  0
    2.9037    6.4054    2.5548 H   0  0  0  0  0
    1.3780    6.1760    4.6031 H   0  0  0  0  0
    1.4024    4.7473    6.9250 H   0  0  0  0  0
    2.7290    3.0803    8.2345 H   0  0  0  0  0
    4.8848    2.2192    7.3347 H   0  0  0  0  0
    5.7279    3.0052    5.1327 H   0  0  0  0  0
    0.5797   -2.7517    0.4523 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
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  2 10  1  0  0  0
  2  3  1  0  0  0
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  3 45  1  0  0  0
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  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8  9  2  0  0  0
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  9 51  1  0  0  0
 10 12  1  0  0  0
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 23 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543338

>  <PubChem CID>
45260546

>  <Formula>
C32H38ClN5O3

>  <Molecular Weight>
576.138000

>  <IUPAC Name>
N-[6-amino-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CC1=CC=CC=C1)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C3=CNC4=CC=CC=C43.Cl

>  <Isomeric SMILES>
CN(CC1=CC=CC=C1)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C3=CNC4=CC=CC=C43.Cl

>  <InChI Std. ID>
InChI=1S/C32H37N5O3.ClH/c1-37(22-24-14-6-3-7-15-24)32(40)29(20-23-12-4-2-5-13-23)36-31(39)28(18-10-11-19-33)35-30(38)26-21-34-27-17-9-8-16-25(26)27;/h2-9,12-17,21,28-29,34H,10-11,18-20,22,33H2,1H3,(H,35,38)(H,36,39);1H/t28?,29-;/m1./s1

>  <InChI Key>
CCGKPZCLJBGZEN-CUZOEGLCSA-N

