
 CHEMBL3719296

 74 78  0  0  0  0  0  0  0  0999 V2000
    3.0776   -1.0375    4.0130 C   0  0  0  0  0
    4.3286   -1.8896    4.2715 C   0  0  0  0  0
    4.1048   -3.2594    3.8892 O   0  0  0  0  0
    3.7452   -3.3588    2.4971 C   0  0  0  0  0
    2.4844   -2.5413    2.1915 C   0  0  0  0  0
    2.7010   -1.1515    2.5992 N   0  0  0  0  0
    2.6343   -0.1517    1.6374 C   0  0  0  0  0
    2.2057   -0.3635    0.5017 O   0  0  0  0  0
    3.0928    1.2308    1.9279 C   0  0  0  0  0
    4.2886    1.4854    2.6120 C   0  0  0  0  0
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    3.9247    3.8524    2.2893 C   0  0  0  0  0
    2.7639    3.6229    1.5421 C   0  0  0  0  0
    2.3502    2.2933    1.3959 C   0  0  0  0  0
    4.6583    4.9783    2.6034 N   0  0  0  0  0
    5.5878    4.6120    3.5715 C   0  0  0  0  0
    5.6934    3.2962    3.6064 N   0  0  0  0  0
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    7.6791    5.2289    4.7711 C   0  0  0  0  0
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    7.8313    7.3034    6.0214 C   0  0  0  0  0
    6.5050    7.5859    5.7192 C   0  0  0  0  0
    5.7655    6.6831    4.9555 C   0  0  0  0  0
    9.6535    5.7050    6.0018 O   0  0  0  0  0
    9.9344    5.7680    7.3535 C   0  0  0  0  0
   11.2519    6.0650    7.7036 C   0  0  0  0  0
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   10.6541    5.9716   10.0457 C   0  0  0  0  0
    9.3444    5.6431    9.7004 C   0  0  0  0  0
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    4.6742    6.2460    1.8586 C   0  0  0  0  0
    4.9398    6.0212    0.3567 C   0  0  0  0  0
    5.4468    7.2955   -0.3242 C   0  0  0  0  0
    5.7714    7.0513   -1.7957 C   0  0  0  0  0
    6.2395    8.2930   -2.3996 N   0  0  0  0  0
    7.4809    8.5906   -2.3912 C   0  0  0  0  0
    8.5410    7.9330   -1.8764 N   0  0  0  0  0
    7.8906    9.7499   -2.9500 N   0  0  0  0  0
    3.4087    7.0654    2.0908 C   0  0  0  0  0
    2.3044    6.7902    1.6324 O   0  0  0  0  0
    3.5485    8.1864    2.8622 N   0  0  0  0  0
    2.2378   -1.4412    4.5913 H   0  0  0  0  0
    3.2132   -0.0045    4.3314 H   0  0  0  0  0
    4.5806   -1.8777    5.3364 H   0  0  0  0  0
    5.1946   -1.5113    3.7162 H   0  0  0  0  0
    4.5916   -3.0172    1.8891 H   0  0  0  0  0
    3.5721   -4.4154    2.2729 H   0  0  0  0  0
    2.2285   -2.6233    1.1318 H   0  0  0  0  0
    1.6391   -2.9190    2.7788 H   0  0  0  0  0
    4.9301    0.6932    2.9706 H   0  0  0  0  0
    2.1840    4.4275    1.1013 H   0  0  0  0  0
    1.4410    2.0852    0.8312 H   0  0  0  0  0
    8.1390    4.3032    4.4312 H   0  0  0  0  0
    8.4059    7.9959    6.6313 H   0  0  0  0  0
    6.0386    8.4871    6.1081 H   0  0  0  0  0
    4.7065    6.8743    4.8080 H   0  0  0  0  0
   11.9975    6.2243    6.9295 H   0  0  0  0  0
   12.6352    6.4090    9.3210 H   0  0  0  0  0
   10.9313    6.0638   11.0932 H   0  0  0  0  0
    8.6002    5.4781   10.4746 H   0  0  0  0  0
    7.9670    5.2470    8.1066 H   0  0  0  0  0
    5.5272    6.8157    2.2436 H   0  0  0  0  0
    4.0330    5.6769   -0.1543 H   0  0  0  0  0
    5.6953    5.2345    0.2299 H   0  0  0  0  0
    6.3432    7.6572    0.1946 H   0  0  0  0  0
    4.6950    8.0900   -0.2434 H   0  0  0  0  0
    4.8635    6.7379   -2.3242 H   0  0  0  0  0
    6.4857    6.2290   -1.9162 H   0  0  0  0  0
    8.3739    6.9587   -1.6609 H   0  0  0  0  0
    9.3687    8.0334   -2.4542 H   0  0  0  0  0
    7.0837   10.3141   -3.1991 H   0  0  0  0  0
    8.5204   10.2691   -2.3509 H   0  0  0  0  0
    4.4455    8.6041    3.0712 H   0  0  0  0  0
    2.7253    8.7695    2.9594 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  6  7  1  0  0  0
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 41 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3719296

>  <PubChem CID>
89224504

>  <Formula>
C30H33N7O4

>  <Molecular Weight>
555.639000

>  <IUPAC Name>
(2R)-5-(diaminomethylideneamino)-2-[5-(morpholine-4-carbonyl)-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1C(=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>
C1COCCN1C(=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/C30H33N7O4/c31-27(38)26(10-5-13-34-30(32)33)37-25-12-11-21(29(39)36-14-16-40-17-15-36)19-24(25)35-28(37)20-6-4-9-23(18-20)41-22-7-2-1-3-8-22/h1-4,6-9,11-12,18-19,26H,5,10,13-17H2,(H2,31,38)(H4,32,33,34)/t26-/m1/s1

>  <InChI Key>
HEACHFYTODVTGR-AREMUKBSSA-N

