
 CHEMBL2208326

 69 71  0  0  0  0  0  0  0  0999 V2000
   -0.3368   -1.6032    4.5662 C   0  0  0  0  0
   -0.2878   -0.4897    3.7312 C   0  0  0  0  0
    0.8819   -0.1931    3.0299 C   0  0  0  0  0
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    1.9757    0.3964    0.0303 O   0  0  0  0  0
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    0.7464   -3.2897    5.3523 H   0  0  0  0  0
    4.1379   -0.9982    2.9987 H   0  0  0  0  0
    3.3788    0.3965    2.2812 H   0  0  0  0  0
    3.0942   -2.4444    1.1074 H   0  0  0  0  0
    2.8324   -2.3049   -1.3553 H   0  0  0  0  0
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    6.7584   -1.3965   -1.1343 H   0  0  0  0  0
    8.8866   -1.0066    0.2162 H   0  0  0  0  0
    8.0376   -1.5645    1.6504 H   0  0  0  0  0
    6.4974    0.3643    1.5286 H   0  0  0  0  0
    7.1618    0.8423   -0.0382 H   0  0  0  0  0
    8.0601    2.2577    1.7312 H   0  0  0  0  0
    9.3641    1.3326    1.0281 H   0  0  0  0  0
   10.6182   -0.2148    1.4586 H   0  0  0  0  0
   11.0963   -1.2605    2.6618 H   0  0  0  0  0
    9.2444   -0.0220    5.1176 H   0  0  0  0  0
   10.8703   -0.2656    4.8262 H   0  0  0  0  0
    7.4334   -3.9572    0.1084 H   0  0  0  0  0
   11.1597   -3.6104   -2.2247 H   0  0  0  0  0
   12.3943   -5.7047   -2.5010 H   0  0  0  0  0
    8.8879   -7.9175   -1.2922 H   0  0  0  0  0
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   14.6226   -9.5919   -1.5170 H   0  0  0  0  0
   13.3688   -7.5032   -1.2326 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
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  4  5  1  0  0  0
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  8 12  1  0  0  0
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  9 10  2  0  0  0
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 31 64  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
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 37 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208326

>  <PubChem CID>
71454359

>  <Formula>
C28H32N6O3

>  <Molecular Weight>
500.603000

>  <IUPAC Name>
N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-phenylbenzamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

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

>  <InChI Std. ID>
InChI=1S/C28H32N6O3/c29-25(35)24(18-19-8-3-1-4-9-19)34-27(37)23(12-7-17-32-28(30)31)33-26(36)22-15-13-21(14-16-22)20-10-5-2-6-11-20/h1-6,8-11,13-16,23-24H,7,12,17-18H2,(H2,29,35)(H,33,36)(H,34,37)(H4,30,31,32)/t23-,24-/m1/s1

>  <InChI Key>
RFUZKBXHAYBHOX-DNQXCXABSA-N

