
 CHEMBL2208331

 59 60  0  0  0  0  0  0  0  0999 V2000
    5.6945   -1.8883   -4.8643 C   0  0  0  0  0
    6.3268   -1.3154   -3.7636 C   0  0  0  0  0
    5.8144   -1.5166   -2.4824 C   0  0  0  0  0
    4.6689   -2.3010   -2.2879 C   0  0  0  0  0
    4.0394   -2.8705   -3.4022 C   0  0  0  0  0
    4.5501   -2.6628   -4.6843 C   0  0  0  0  0
    4.1385   -2.5411   -0.8932 C   0  0  0  0  0
    4.7670   -3.7429   -0.1637 C   0  0  0  0  0
    4.4219   -5.0937   -0.8202 C   0  0  0  0  0
    5.2650   -5.8984   -1.2121 O   0  0  0  0  0
    3.0936   -5.4014   -0.9156 N   0  0  0  0  0
    6.2156   -3.6462   -0.0311 N   0  0  0  0  0
    6.8290   -2.7874    0.8462 C   0  0  0  0  0
    6.1816   -2.0097    1.5450 O   0  0  0  0  0
    8.3784   -2.7875    0.7904 C   0  0  0  0  0
    8.9381   -2.0785    2.0306 C   0  0  0  0  0
   10.4656   -1.9985    2.0510 C   0  0  0  0  0
   10.9472   -1.2740    3.3080 C   0  0  0  0  0
   12.4052   -1.2595    3.3018 N   0  0  0  0  0
   13.0073   -0.8349    4.3490 C   0  0  0  0  0
   12.5009   -0.3680    5.5118 N   0  0  0  0  0
   14.3556   -0.8237    4.3929 N   0  0  0  0  0
    8.8832   -4.1605    0.6995 N   0  0  0  0  0
    9.1321   -4.7624   -0.5137 C   0  0  0  0  0
    8.9635   -4.1963   -1.5864 O   0  0  0  0  0
    9.5445   -6.1909   -0.4693 C   0  0  0  0  0
   10.2459   -6.7236    0.6192 C   0  0  0  0  0
   10.5950   -8.0791    0.6294 C   0  0  0  0  0
   10.2557   -8.9019   -0.4520 C   0  0  0  0  0
    9.5747   -8.3631   -1.5468 C   0  0  0  0  0
    9.2225   -7.0111   -1.5570 C   0  0  0  0  0
   10.6487  -10.5834   -0.4960 Cl  0  0  0  0  0
   11.4439   -8.6742    2.0129 Cl  0  0  0  0  0
    6.0971   -1.7347   -5.8618 H   0  0  0  0  0
    7.2241   -0.7178   -3.9006 H   0  0  0  0  0
    6.3209   -1.0620   -1.6339 H   0  0  0  0  0
    3.1498   -3.4837   -3.2833 H   0  0  0  0  0
    4.0590   -3.1115   -5.5435 H   0  0  0  0  0
    3.0486   -2.6589   -0.9457 H   0  0  0  0  0
    4.2960   -1.6282   -0.3041 H   0  0  0  0  0
    4.3561   -3.7776    0.8542 H   0  0  0  0  0
    2.3637   -4.8616   -0.4723 H   0  0  0  0  0
    2.8583   -6.3106   -1.2938 H   0  0  0  0  0
    6.7756   -4.0931   -0.7557 H   0  0  0  0  0
    8.6674   -2.2341   -0.1115 H   0  0  0  0  0
    8.5915   -2.5956    2.9351 H   0  0  0  0  0
    8.5308   -1.0601    2.0791 H   0  0  0  0  0
   10.8265   -1.4745    1.1575 H   0  0  0  0  0
   10.9009   -3.0048    2.0263 H   0  0  0  0  0
   10.5669   -1.7983    4.1933 H   0  0  0  0  0
   10.5585   -0.2487    3.3120 H   0  0  0  0  0
   13.0584    0.3863    5.8955 H   0  0  0  0  0
   11.5237   -0.1083    5.4679 H   0  0  0  0  0
   14.7271   -1.3124    3.5834 H   0  0  0  0  0
   14.7154   -1.2279    5.2484 H   0  0  0  0  0
    8.7620   -4.7425    1.5177 H   0  0  0  0  0
   10.5433   -6.0903    1.4508 H   0  0  0  0  0
    9.3086   -8.9896   -2.3952 H   0  0  0  0  0
    8.6839   -6.6011   -2.4109 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  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 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 32  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>
CHEMBL2208331

>  <PubChem CID>
10143123

>  <Formula>
C22H26Cl2N6O3

>  <Molecular Weight>
493.389000

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

>  <XlogP>
1.9

>  <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)Cl)Cl

>  <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)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H26Cl2N6O3/c23-15-9-8-14(12-16(15)24)20(32)29-17(7-4-10-28-22(26)27)21(33)30-18(19(25)31)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,17-18H,4,7,10-11H2,(H2,25,31)(H,29,32)(H,30,33)(H4,26,27,28)/t17-,18-/m0/s1

>  <InChI Key>
JIKAORMZYVXNRV-ROUUACIJSA-N

