
 CHEMBL3719266

 81 85  0  0  0  0  0  0  0  0999 V2000
    3.1073   -0.3041    2.5526 C   0  0  0  0  0
    2.3973   -0.0370    1.3090 N   0  0  0  0  0
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    9.3852    2.1173   -1.0311 C   0  0  0  0  0
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   11.3149    1.7324   -6.3789 N   0  0  0  0  0
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    9.6737    3.3734   -0.2144 C   0  0  0  0  0
    8.8191    4.0716    0.3193 O   0  0  0  0  0
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    4.0489    0.2439    2.6155 H   0  0  0  0  0
    3.2979   -1.3792    2.6127 H   0  0  0  0  0
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    0.7079   -1.0797    1.9623 H   0  0  0  0  0
    0.5985   -0.4725    0.3150 H   0  0  0  0  0
    0.4773    1.8962    1.1731 H   0  0  0  0  0
    0.5558    1.3156    2.8205 H   0  0  0  0  0
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    4.1025    2.7914   -0.5702 H   0  0  0  0  0
   10.0479   -2.3652   -0.2349 H   0  0  0  0  0
   13.9372   -1.3758    1.3309 H   0  0  0  0  0
   13.0943    0.8373    2.0422 H   0  0  0  0  0
   10.7420    1.4533    1.6428 H   0  0  0  0  0
   14.3681   -4.8354   -0.4919 H   0  0  0  0  0
   15.7770   -6.1919    1.0370 H   0  0  0  0  0
   15.3595   -6.1407    3.4836 H   0  0  0  0  0
   13.5074   -4.7645    4.3986 H   0  0  0  0  0
   12.0811   -3.4369    2.8819 H   0  0  0  0  0
   10.3232    1.5668   -1.1599 H   0  0  0  0  0
    8.1128    3.2416   -2.4049 H   0  0  0  0  0
    8.4407    1.5848   -2.9148 H   0  0  0  0  0
   10.8077    2.2186   -3.4180 H   0  0  0  0  0
   10.4780    3.8729   -2.9148 H   0  0  0  0  0
    8.7283    4.0851   -4.6779 H   0  0  0  0  0
    9.0215    2.4480   -5.2165 H   0  0  0  0  0
   10.4611    1.2861   -6.0716 H   0  0  0  0  0
   11.5494    1.4422   -7.3218 H   0  0  0  0  0
   12.4556    4.5800   -6.7568 H   0  0  0  0  0
   13.2143    3.0951   -6.8500 H   0  0  0  0  0
   11.7396    3.2655   -0.6162 H   0  0  0  0  0
   11.2059    4.5846    0.3791 H   0  0  0  0  0
  1  2  1  0  0  0
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  5 10  1  0  0  0
  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3719266

>  <PubChem CID>
59819672

>  <Formula>
C34H36N8O3

>  <Molecular Weight>
604.715000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CCC1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC(=CC=C4)OC5=CC=CC=C5)C(CCCN=C(N)N)C(=O)N

>  <Isomeric SMILES>
CN(CCC1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC(=CC=C4)OC5=CC=CC=C5)[C@@H](CCCN=C(N)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C34H36N8O3/c1-41(20-17-25-10-5-6-18-38-25)33(44)24-15-16-29-28(22-24)40-32(42(29)30(31(35)43)14-8-19-39-34(36)37)23-9-7-13-27(21-23)45-26-11-3-2-4-12-26/h2-7,9-13,15-16,18,21-22,30H,8,14,17,19-20H2,1H3,(H2,35,43)(H4,36,37,39)/t30-/m0/s1

>  <InChI Key>
BRYPYUOISATLPO-PMERELPUSA-N

