
 CHEMBL277551

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.0685    0.9267   -0.9861 C   0  0  0  0  0
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    0.4969   -5.5218   -2.4141 N   0  0  0  0  0
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   -3.3020    0.9821    1.6183 O   0  0  0  0  0
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   -1.7646    3.5999    0.6902 C   0  0  0  0  0
    2.5796    0.4033   -1.8040 H   0  0  0  0  0
    2.7584    1.6971   -0.6240 H   0  0  0  0  0
    1.0532    2.1834   -2.4132 H   0  0  0  0  0
    0.4183    2.2827   -0.7800 H   0  0  0  0  0
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    0.0770   -0.0219   -2.7557 H   0  0  0  0  0
   -1.3008   -1.1693   -1.0850 H   0  0  0  0  0
    1.1567   -1.5842   -1.2064 H   0  0  0  0  0
    1.4259    0.4686    1.0286 H   0  0  0  0  0
    2.7003   -0.5757    0.4217 H   0  0  0  0  0
    0.0342   -1.8253    1.5778 H   0  0  0  0  0
   -1.8116   -5.6331    2.8771 H   0  0  0  0  0
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   -2.0161   -8.9838    0.2006 H   0  0  0  0  0
   -0.7989   -7.6751   -1.5067 H   0  0  0  0  0
    1.0296   -4.7644   -2.8353 H   0  0  0  0  0
    1.0540   -6.3671   -2.3480 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL277551

>  <PubChem CID>
44271562

>  <Formula>
C24H25N5O2S

>  <Molecular Weight>
447.557000

>  <IUPAC Name>
N-[(1R,2S)-2-[(4-aminoquinazolin-2-yl)amino]cyclohexyl]naphthalene-1-sulfonamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(C(C1)NC2=NC3=CC=CC=C3C(=N2)N)NS(=O)(=O)C4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
C1CC[C@H]([C@H](C1)NC2=NC3=CC=CC=C3C(=N2)N)NS(=O)(=O)C4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C24H25N5O2S/c25-23-18-11-3-4-12-19(18)26-24(28-23)27-20-13-5-6-14-21(20)29-32(30,31)22-15-7-9-16-8-1-2-10-17(16)22/h1-4,7-12,15,20-21,29H,5-6,13-14H2,(H3,25,26,27,28)/t20-,21+/m0/s1

>  <InChI Key>
BZOQBKLUIVOIDA-LEWJYISDSA-N

