
 CHEMBL1092629

 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.7856    0.0634    0.5286 C   0  0  0  0  0
   -3.4058   -1.3536    0.9381 C   0  0  0  0  0
   -1.8890   -1.5827    0.7677 C   0  0  0  0  0
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   -1.6727    0.7537    1.7676 C   0  0  0  0  0
   -3.0994    1.0906    1.4242 C   0  0  0  0  0
   -0.8701    1.7181    2.3871 C   0  0  0  0  0
    0.4374    1.4094    2.7408 C   0  0  0  0  0
    0.8999    0.1330    2.4815 C   0  0  0  0  0
    0.1558   -0.8319    1.8954 N   0  0  0  0  0
   -1.5052   -1.7229   -0.6719 N   0  0  0  0  0
   -0.5332   -0.7919   -1.2717 C   0  0  0  0  0
    0.8457   -1.3813   -1.3034 C   0  0  0  0  0
    1.7822   -1.1518   -2.2053 N   0  0  0  0  0
    2.8677   -1.9004   -1.8142 C   0  0  0  0  0
    4.1425   -2.0076   -2.3893 C   0  0  0  0  0
    5.0819   -2.8594   -1.7919 C   0  0  0  0  0
    4.7559   -3.5952   -0.6501 C   0  0  0  0  0
    3.4918   -3.4952   -0.0570 C   0  0  0  0  0
    2.5818   -2.6287   -0.6665 C   0  0  0  0  0
    1.3035   -2.2586   -0.3474 N   0  0  0  0  0
   -1.9309   -2.8769   -1.3292 C   0  0  0  0  0
   -2.5649   -3.7510   -0.7317 O   0  0  0  0  0
   -1.6494   -3.0393   -2.8177 C   0  0  0  0  0
   -1.1942   -4.4682   -3.1189 C   0  0  0  0  0
   -0.7706   -4.6571   -4.5737 C   0  0  0  0  0
   -1.8947   -4.4823   -5.4866 N   0  0  0  0  0
   -4.8718    0.1945    0.5900 H   0  0  0  0  0
   -3.5070    0.2334   -0.5178 H   0  0  0  0  0
   -3.9944   -2.0682    0.3542 H   0  0  0  0  0
   -3.6823   -1.5108    1.9904 H   0  0  0  0  0
   -1.6521   -2.5450    1.2421 H   0  0  0  0  0
   -3.6592    1.1705    2.3651 H   0  0  0  0  0
   -3.1433    2.0701    0.9324 H   0  0  0  0  0
   -1.2611    2.7124    2.5913 H   0  0  0  0  0
    1.0791    2.1473    3.2108 H   0  0  0  0  0
    1.9155   -0.1547    2.7387 H   0  0  0  0  0
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   -0.8559   -0.5568   -2.2907 H   0  0  0  0  0
    4.3892   -1.4330   -3.2752 H   0  0  0  0  0
    6.0753   -2.9468   -2.2241 H   0  0  0  0  0
    5.4993   -4.2556   -0.2093 H   0  0  0  0  0
    3.2381   -4.0611    0.8336 H   0  0  0  0  0
    0.7874   -2.5287    0.4799 H   0  0  0  0  0
   -0.8914   -2.3538   -3.1921 H   0  0  0  0  0
   -2.5825   -2.8076   -3.3455 H   0  0  0  0  0
   -1.9889   -5.1808   -2.8651 H   0  0  0  0  0
   -0.3417   -4.7140   -2.4734 H   0  0  0  0  0
   -0.3580   -5.6634   -4.7021 H   0  0  0  0  0
    0.0193   -3.9438   -4.8327 H   0  0  0  0  0
   -2.6165   -5.1697   -5.2702 H   0  0  0  0  0
   -1.5872   -4.6855   -6.4372 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 32  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 12 39  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 21 44  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1092629

>  <PubChem CID>
46204212

>  <Formula>
C21H25N5O

>  <Molecular Weight>
363.465000

>  <IUPAC Name>
4-amino-N-(1H-benzimidazol-2-ylmethyl)-N-(5,6,7,8-tetrahydroquinolin-8-yl)butanamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C2=C(C1)C=CC=N2)N(CC3=NC4=CC=CC=C4N3)C(=O)CCCN

>  <Isomeric SMILES>
C1CC(C2=C(C1)C=CC=N2)N(CC3=NC4=CC=CC=C4N3)C(=O)CCCN

>  <InChI Std. ID>
InChI=1S/C21H25N5O/c22-12-4-11-20(27)26(14-19-24-16-8-1-2-9-17(16)25-19)18-10-3-6-15-7-5-13-23-21(15)18/h1-2,5,7-9,13,18H,3-4,6,10-12,14,22H2,(H,24,25)

>  <InChI Key>
CQYBSHWVZIXIKN-UHFFFAOYSA-N

