
 CHEMBL3718857

 69 73  0  0  0  0  0  0  0  0999 V2000
    8.2705    0.8583    3.6156 C   0  0  0  0  0
    7.3450   -0.0304    4.1605 C   0  0  0  0  0
    6.6407   -0.9021    3.3278 C   0  0  0  0  0
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    8.8191    1.5366    4.2642 H   0  0  0  0  0
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    0.4122   -4.3810   -2.5283 H   0  0  0  0  0
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    0.7004   -0.3071    0.6094 H   0  0  0  0  0
    1.8140    0.6151   -0.1930 H   0  0  0  0  0
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    2.9943  -15.4983    0.0706 H   0  0  0  0  0
    4.9955  -15.0087    1.7860 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  2  0  0  0
  3 44  1  0  0  0
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 33 66  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
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 37 38  2  0  0  0
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 39 68  1  0  0  0
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 40 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718857

>  <PubChem CID>
24779707

>  <Formula>
C29H28N8O3S

>  <Molecular Weight>
568.656000

>  <IUPAC Name>
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=NC4=C(N3C(CCCN=C(N)N)C(=O)N)C=CC(=C4)C(=O)NC5=NC=CS5

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=NC4=C(N3[C@@H](CCCN=C(N)N)C(=O)N)C=CC(=C4)C(=O)NC5=NC=CS5

>  <InChI Std. ID>
InChI=1S/C29H28N8O3S/c30-25(38)24(10-5-13-33-28(31)32)37-23-12-11-19(27(39)36-29-34-14-15-41-29)17-22(23)35-26(37)18-6-4-9-21(16-18)40-20-7-2-1-3-8-20/h1-4,6-9,11-12,14-17,24H,5,10,13H2,(H2,30,38)(H4,31,32,33)(H,34,36,39)/t24-/m0/s1

>  <InChI Key>
DCTNXOXLHAANJR-DEOSSOPVSA-N

