
 CHEMBL2208078

 71 73  0  0  0  0  0  0  0  0999 V2000
    4.4109    3.5559    2.6352 C   0  0  0  0  0
    5.3510    2.5736    2.9354 C   0  0  0  0  0
    5.0719    1.2288    2.6779 C   0  0  0  0  0
    3.8521    0.8491    2.1033 C   0  0  0  0  0
    2.9111    1.8528    1.8149 C   0  0  0  0  0
    3.1876    3.1951    2.0789 C   0  0  0  0  0
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    4.5276   -1.6808    2.0281 C   0  0  0  0  0
    3.8933   -3.0550    1.7375 C   0  0  0  0  0
    2.9942   -3.2431    0.9266 O   0  0  0  0  0
    4.4772   -4.1051    2.3908 N   0  0  0  0  0
    5.6950   -1.5309    1.1513 N   0  0  0  0  0
    6.9213   -2.0856    1.4508 C   0  0  0  0  0
    7.1320   -2.7105    2.4903 O   0  0  0  0  0
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   11.7066    0.4162    0.8944 N   0  0  0  0  0
   12.8608   -0.1242    0.9606 C   0  0  0  0  0
   13.7015   -0.0425   -0.0932 N   0  0  0  0  0
   13.4465   -0.8186    1.9593 N   0  0  0  0  0
    8.7495   -3.0944    0.1681 N   0  0  0  0  0
    8.6965   -3.7581   -1.0369 C   0  0  0  0  0
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   10.7395   -7.4838   -1.4203 C   0  0  0  0  0
    9.5844   -7.2359   -2.1781 C   0  0  0  0  0
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    9.3493   -9.4937   -2.7242 O   0  0  0  0  0
    8.2309   -8.1181   -4.2431 C   0  0  0  0  0
    8.4105   -7.0305   -5.1043 C   0  0  0  0  0
    7.6272   -6.9200   -6.2582 C   0  0  0  0  0
    6.6758   -7.8961   -6.5600 C   0  0  0  0  0
    6.5026   -8.9873   -5.7114 C   0  0  0  0  0
    7.2808   -9.1003   -4.5594 C   0  0  0  0  0
    4.6313    4.6006    2.8363 H   0  0  0  0  0
    6.3066    2.8535    3.3714 H   0  0  0  0  0
    5.8321    0.4962    2.9336 H   0  0  0  0  0
    1.9494    1.5903    1.3768 H   0  0  0  0  0
    2.4484    3.9575    1.8476 H   0  0  0  0  0
    3.1931   -0.6067    0.7115 H   0  0  0  0  0
    2.5773   -0.8256    2.3495 H   0  0  0  0  0
    4.8537   -1.6661    3.0754 H   0  0  0  0  0
    5.4055   -3.9948    2.7922 H   0  0  0  0  0
    4.1791   -5.0356    2.1303 H   0  0  0  0  0
    5.5018   -1.3112    0.1797 H   0  0  0  0  0
    7.4746   -1.6197   -0.5583 H   0  0  0  0  0
    8.3037    0.2386    0.7860 H   0  0  0  0  0
    9.5435   -0.5043   -0.2202 H   0  0  0  0  0
   10.3967   -1.7406    1.8431 H   0  0  0  0  0
    9.2075   -0.8547    2.8006 H   0  0  0  0  0
   11.3256    0.3189    2.9902 H   0  0  0  0  0
   10.2318    1.3122    2.0573 H   0  0  0  0  0
   14.6330    0.2476    0.1788 H   0  0  0  0  0
   13.3213    0.5991   -0.7836 H   0  0  0  0  0
   12.8073   -1.1581    2.6653 H   0  0  0  0  0
   14.0423   -1.5617    1.6135 H   0  0  0  0  0
    9.0757   -3.5771    0.9966 H   0  0  0  0  0
   10.9983   -4.5479    0.2640 H   0  0  0  0  0
   12.1414   -6.7273    0.0293 H   0  0  0  0  0
   11.2532   -8.4403   -1.5110 H   0  0  0  0  0
    8.0058   -5.8043   -2.5789 H   0  0  0  0  0
    9.1675   -6.2753   -4.9119 H   0  0  0  0  0
    7.7669   -6.0785   -6.9324 H   0  0  0  0  0
    6.0765   -7.8127   -7.4640 H   0  0  0  0  0
    5.7723   -9.7562   -5.9506 H   0  0  0  0  0
    7.1536   -9.9652   -3.9108 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
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  7 46  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 27 28  1  0  0  0
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 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
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 38 39  2  0  0  0
 38 70  1  0  0  0
 39 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208078

>  <PubChem CID>
71454334

>  <Formula>
C29H32N6O4

>  <Molecular Weight>
528.613000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzoylbenzamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=CC=CC(=C2)C(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=CC=CC(=C2)C(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C29H32N6O4/c30-26(37)24(17-19-9-3-1-4-10-19)35-28(39)23(15-8-16-33-29(31)32)34-27(38)22-14-7-13-21(18-22)25(36)20-11-5-2-6-12-20/h1-7,9-14,18,23-24H,8,15-17H2,(H2,30,37)(H,34,38)(H,35,39)(H4,31,32,33)/t23-,24-/m0/s1

>  <InChI Key>
ITWUPMKAQLICAA-ZEQRLZLVSA-N

