
 CHEMBL2208332

 59 60  0  0  0  0  0  0  0  0999 V2000
    5.1642   -8.3564    1.4286 C   0  0  0  0  0
    3.8843   -7.8453    1.6331 C   0  0  0  0  0
    3.4941   -6.6629    1.0022 C   0  0  0  0  0
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    4.2918   -3.4230    0.3003 C   0  0  0  0  0
    3.4778   -3.3872    1.6117 C   0  0  0  0  0
    2.2503   -3.4232    1.6465 O   0  0  0  0  0
    4.1902   -3.3319    2.7786 N   0  0  0  0  0
    5.7328   -3.2622    0.5192 N   0  0  0  0  0
    6.4947   -2.3068   -0.1176 C   0  0  0  0  0
    6.0407   -1.5831   -1.0004 O   0  0  0  0  0
    7.9932   -2.2946    0.2978 C   0  0  0  0  0
    8.7123   -1.0703   -0.2983 C   0  0  0  0  0
   10.1869   -0.9861    0.1143 C   0  0  0  0  0
   10.8456    0.3007   -0.3801 C   0  0  0  0  0
   12.2235    0.3514    0.0998 N   0  0  0  0  0
   12.4957    0.8584    1.2417 C   0  0  0  0  0
   11.6909    1.4128    2.1744 N   0  0  0  0  0
   13.7743    0.8681    1.6768 N   0  0  0  0  0
    8.1076   -2.2766    1.7618 N   0  0  0  0  0
    8.0095   -3.4036    2.5403 C   0  0  0  0  0
    7.6934   -4.4965    2.0923 O   0  0  0  0  0
    8.1825   -3.1870    3.9956 C   0  0  0  0  0
    8.9432   -4.0515    4.7931 C   0  0  0  0  0
    9.0480   -3.8138    6.1679 C   0  0  0  0  0
    8.3972   -2.7204    6.7384 C   0  0  0  0  0
    7.6330   -1.8611    5.9532 C   0  0  0  0  0
    7.5176   -2.0972    4.5840 C   0  0  0  0  0
    8.5358   -2.4267    8.4267 Cl  0  0  0  0  0
    9.8206   -5.3934    4.1527 Cl  0  0  0  0  0
    5.4685   -9.2768    1.9197 H   0  0  0  0  0
    3.1881   -8.3680    2.2837 H   0  0  0  0  0
    2.4907   -6.2770    1.1756 H   0  0  0  0  0
    6.3752   -5.9979   -0.6911 H   0  0  0  0  0
    7.0556   -8.0801    0.4367 H   0  0  0  0  0
    2.8883   -4.7293   -0.7186 H   0  0  0  0  0
    4.4547   -4.6268   -1.4922 H   0  0  0  0  0
    3.9427   -2.5535   -0.2709 H   0  0  0  0  0
    5.1478   -3.6534    2.7792 H   0  0  0  0  0
    3.6524   -3.4486    3.6276 H   0  0  0  0  0
    6.2307   -3.9951    1.0259 H   0  0  0  0  0
    8.4470   -3.2192   -0.0805 H   0  0  0  0  0
    8.1969   -0.1553    0.0233 H   0  0  0  0  0
    8.6437   -1.0984   -1.3931 H   0  0  0  0  0
   10.7303   -1.8553   -0.2760 H   0  0  0  0  0
   10.2790   -1.0283    1.2054 H   0  0  0  0  0
   10.2692    1.1844   -0.0838 H   0  0  0  0  0
   10.8638    0.3071   -1.4758 H   0  0  0  0  0
   10.7911    1.7092    1.8219 H   0  0  0  0  0
   12.1529    2.1772    2.6565 H   0  0  0  0  0
   14.3530    0.3250    1.0448 H   0  0  0  0  0
   13.8644    0.5197    2.6244 H   0  0  0  0  0
    8.3083   -1.3849    2.1944 H   0  0  0  0  0
    9.6402   -4.4780    6.7936 H   0  0  0  0  0
    7.1189   -1.0129    6.4000 H   0  0  0  0  0
    6.8882   -1.4382    3.9881 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
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 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208332

>  <PubChem CID>
71454360

>  <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]-2,4-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=C(C=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=C(C=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H26Cl2N6O3/c23-14-8-9-15(16(24)12-14)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>
QVDDXGDCGATLNM-ROUUACIJSA-N

