
 CHEMBL3716921

 77 81  0  0  0  0  0  0  0  0999 V2000
   13.6274    5.8069    2.7788 C   0  0  0  0  0
   13.4041    4.6274    2.0170 O   0  0  0  0  0
   12.1340    4.4288    1.5518 C   0  0  0  0  0
   11.9054    3.1714    0.9912 C   0  0  0  0  0
   10.6579    2.8466    0.4516 C   0  0  0  0  0
    9.6330    3.7941    0.4282 C   0  0  0  0  0
    9.8449    5.0320    1.0392 C   0  0  0  0  0
   11.0940    5.3553    1.5851 C   0  0  0  0  0
    8.4344    3.4320   -0.2120 N   0  0  0  0  0
    7.4346    4.1948   -0.7748 C   0  0  0  0  0
    6.3480    3.6753   -1.0382 O   0  0  0  0  0
    7.6593    5.6090   -1.1679 C   0  0  0  0  0
    8.8819    6.0257   -1.7177 C   0  0  0  0  0
    9.0692    7.3889   -1.9778 C   0  0  0  0  0
    8.0105    8.2755   -1.8225 C   0  0  0  0  0
    6.7534    7.8641   -1.3590 C   0  0  0  0  0
    6.6047    6.5157   -1.0147 C   0  0  0  0  0
    8.5246    9.4833   -2.2543 N   0  0  0  0  0
    9.9013    9.3296   -2.3943 C   0  0  0  0  0
   10.2067    8.0444   -2.3629 N   0  0  0  0  0
   10.8858   10.4054   -2.5864 C   0  0  0  0  0
   12.0148   10.1915   -3.3893 C   0  0  0  0  0
   12.9579   11.2083   -3.5651 C   0  0  0  0  0
   12.7374   12.4753   -3.0175 C   0  0  0  0  0
   11.6565   12.6796   -2.1683 C   0  0  0  0  0
   10.7639   11.6362   -1.9237 C   0  0  0  0  0
   14.0825   10.9115   -4.3049 O   0  0  0  0  0
   15.2986   11.3608   -3.8287 C   0  0  0  0  0
   16.2442   11.7337   -4.7848 C   0  0  0  0  0
   17.4886   12.2244   -4.3832 C   0  0  0  0  0
   17.7916   12.3361   -3.0257 C   0  0  0  0  0
   16.8630   11.9303   -2.0686 C   0  0  0  0  0
   15.6259   11.4228   -2.4689 C   0  0  0  0  0
    7.7498   10.6516   -2.6879 C   0  0  0  0  0
    6.6629   10.2939   -3.7194 C   0  0  0  0  0
    6.2185   11.5191   -4.5228 C   0  0  0  0  0
    5.1808   11.1483   -5.5789 C   0  0  0  0  0
    4.7683   12.3516   -6.2909 N   0  0  0  0  0
    5.3982   12.7350   -7.3329 C   0  0  0  0  0
    6.4753   12.2079   -7.9546 N   0  0  0  0  0
    5.0055   13.8570   -7.9727 N   0  0  0  0  0
    7.1662   11.4183   -1.5033 C   0  0  0  0  0
    6.4079   10.9420   -0.6657 O   0  0  0  0  0
    7.5208   12.7371   -1.4115 N   0  0  0  0  0
   14.6725    5.8014    3.1028 H   0  0  0  0  0
   12.9990    5.8161    3.6756 H   0  0  0  0  0
   13.4724    6.7085    2.1770 H   0  0  0  0  0
   12.7100    2.4413    0.9635 H   0  0  0  0  0
   10.5211    1.8661    0.0042 H   0  0  0  0  0
    9.0522    5.7714    1.1118 H   0  0  0  0  0
   11.2190    6.3443    2.0131 H   0  0  0  0  0
    8.2434    2.4403   -0.2932 H   0  0  0  0  0
    9.7013    5.3372   -1.8874 H   0  0  0  0  0
    5.9280    8.5561   -1.2246 H   0  0  0  0  0
    5.6501    6.1729   -0.6179 H   0  0  0  0  0
   12.1773    9.2200   -3.8537 H   0  0  0  0  0
   13.4361   13.2871   -3.2025 H   0  0  0  0  0
   11.5277   13.6390   -1.6748 H   0  0  0  0  0
    9.9799   11.7911   -1.1896 H   0  0  0  0  0
   16.0092   11.6517   -5.8425 H   0  0  0  0  0
   18.2211   12.5224   -5.1287 H   0  0  0  0  0
   18.7559   12.7296   -2.7136 H   0  0  0  0  0
   17.1015   12.0054   -1.0111 H   0  0  0  0  0
   14.9220   11.0914   -1.7102 H   0  0  0  0  0
    8.4589   11.3051   -3.2074 H   0  0  0  0  0
    5.7869    9.8559   -3.2276 H   0  0  0  0  0
    7.0505    9.5395   -4.4168 H   0  0  0  0  0
    7.0896   11.9775   -5.0068 H   0  0  0  0  0
    5.7971   12.2767   -3.8511 H   0  0  0  0  0
    4.2960   10.7239   -5.0902 H   0  0  0  0  0
    5.5550   10.3677   -6.2504 H   0  0  0  0  0
    6.6869   11.2520   -7.7021 H   0  0  0  0  0
    6.4188   12.3068   -8.9622 H   0  0  0  0  0
    4.2989   14.3368   -7.4228 H   0  0  0  0  0
    5.7780   14.4758   -8.1841 H   0  0  0  0  0
    8.0140   13.2401   -2.1374 H   0  0  0  0  0
    7.0993   13.2737   -0.6621 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3716921

>  <PubChem CID>
25026047

>  <Formula>
C33H33N7O4

>  <Molecular Weight>
591.672000

>  <IUPAC Name>
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)NC(=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>
COC1=CC=C(C=C1)NC(=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/C33H33N7O4/c1-43-24-15-13-23(14-16-24)38-32(42)22-12-17-28-27(20-22)39-31(40(28)29(30(34)41)11-6-18-37-33(35)36)21-7-5-10-26(19-21)44-25-8-3-2-4-9-25/h2-5,7-10,12-17,19-20,29H,6,11,18H2,1H3,(H2,34,41)(H,38,42)(H4,35,36,37)/t29-/m0/s1

>  <InChI Key>
VYMPYDJQKTVXPX-LJAQVGFWSA-N

