
 CHEMBL2208339

 59 60  0  0  0  0  0  0  0  0999 V2000
   -1.5549   -0.7198    1.1406 C   0  0  0  0  0
   -0.5720    0.1775    1.5555 C   0  0  0  0  0
    0.7481    0.0206    1.1259 C   0  0  0  0  0
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    3.4226   -1.9644    0.7398 C   0  0  0  0  0
    2.9928   -3.4297    0.8983 C   0  0  0  0  0
    2.7074   -4.1628   -0.0459 O   0  0  0  0  0
    3.1237   -3.9504    2.1559 N   0  0  0  0  0
    4.7858   -2.0221    0.2073 N   0  0  0  0  0
    5.8720   -1.4876    0.8662 C   0  0  0  0  0
    5.7529   -0.8445    1.9056 O   0  0  0  0  0
    7.2174   -1.7367    0.1456 C   0  0  0  0  0
    8.3922   -1.1561    0.9432 C   0  0  0  0  0
    9.7220   -1.1999    0.1795 C   0  0  0  0  0
   10.8759   -0.5936    0.9799 C   0  0  0  0  0
   10.6278    0.8304    1.1804 N   0  0  0  0  0
   11.5184    1.5244    1.7790 C   0  0  0  0  0
   12.7131    1.1542    2.2892 N   0  0  0  0  0
   11.3240    2.8464    1.9715 N   0  0  0  0  0
    7.3436   -3.1858   -0.0373 N   0  0  0  0  0
    7.8616   -3.7509   -1.1804 C   0  0  0  0  0
    8.1794   -3.0940   -2.1651 O   0  0  0  0  0
    7.9977   -5.2369   -1.1888 C   0  0  0  0  0
    8.0432   -5.8915   -2.4268 C   0  0  0  0  0
    8.1519   -7.2825   -2.4859 C   0  0  0  0  0
    8.2244   -8.0268   -1.3095 C   0  0  0  0  0
    8.2046   -7.3819   -0.0737 C   0  0  0  0  0
    8.0995   -5.9897   -0.0104 C   0  0  0  0  0
   -2.5834   -0.5923    1.4681 H   0  0  0  0  0
   -0.8368    1.0057    2.2079 H   0  0  0  0  0
    1.4995    0.7367    1.4528 H   0  0  0  0  0
    0.3439   -2.7671   -0.7914 H   0  0  0  0  0
   -1.9819   -2.4804   -0.0252 H   0  0  0  0  0
    2.9335   -0.2005   -0.4069 H   0  0  0  0  0
    2.4975   -1.6845   -1.2106 H   0  0  0  0  0
    3.4222   -1.4787    1.7229 H   0  0  0  0  0
    3.3299   -3.3772    2.9636 H   0  0  0  0  0
    2.8467   -4.9125    2.2988 H   0  0  0  0  0
    4.9577   -2.6128   -0.6026 H   0  0  0  0  0
    7.1575   -1.2463   -0.8338 H   0  0  0  0  0
    8.4996   -1.6944    1.8937 H   0  0  0  0  0
    8.1630   -0.1137    1.1978 H   0  0  0  0  0
    9.6163   -0.6691   -0.7747 H   0  0  0  0  0
    9.9820   -2.2387   -0.0520 H   0  0  0  0  0
   11.8058   -0.7430    0.4179 H   0  0  0  0  0
   10.9641   -1.1111    1.9425 H   0  0  0  0  0
   12.8295    0.1551    2.3948 H   0  0  0  0  0
   12.9265    1.6401    3.1525 H   0  0  0  0  0
   10.5017    3.1458    1.4552 H   0  0  0  0  0
   12.1308    3.3953    1.7021 H   0  0  0  0  0
    7.0093   -3.7727    0.7141 H   0  0  0  0  0
    7.9893   -5.3185   -3.3507 H   0  0  0  0  0
    8.1796   -7.7837   -3.4503 H   0  0  0  0  0
    8.3052   -9.1102   -1.3565 H   0  0  0  0  0
    8.2778   -7.9643    0.8418 H   0  0  0  0  0
    8.1243   -5.5168    0.9660 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
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 24 25  2  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208339

>  <PubChem CID>
9955930

>  <Formula>
C22H28N6O3

>  <Molecular Weight>
424.505000

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

>  <XlogP>
0.500

>  <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=CC=C2

>  <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

>  <InChI Std. ID>
InChI=1S/C22H28N6O3/c23-19(29)18(14-15-8-3-1-4-9-15)28-21(31)17(12-7-13-26-22(24)25)27-20(30)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,23,29)(H,27,30)(H,28,31)(H4,24,25,26)/t17-,18-/m0/s1

>  <InChI Key>
AYCCDRRQDKILDD-ROUUACIJSA-N

