
 CHEMBL383117

 70 71  0  0  0  0  0  0  0  0999 V2000
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    0.9771    7.1101    1.0038 C   0  0  0  0  0
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   12.1133    5.7020    2.3221 C   0  0  0  0  0
   15.8931    8.0383    1.5652 Cl  0  0  0  0  0
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   16.5690   13.0379    1.2939 Br  0  0  0  0  0
   11.7863    9.5731    2.6328 O   0  0  0  0  0
   11.0439    9.8366    3.8155 C   0  0  0  0  0
   -1.0301    6.3210    1.1351 H   0  0  0  0  0
   -0.6039    6.9051   -0.4799 H   0  0  0  0  0
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    1.3213    6.0747    0.9048 H   0  0  0  0  0
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    0.3795    9.4029   -0.3922 H   0  0  0  0  0
    2.0154    9.9271   -0.5941 H   0  0  0  0  0
    0.6121    9.6717    2.1266 H   0  0  0  0  0
    0.9041   11.1585    1.2224 H   0  0  0  0  0
    2.2704   10.2538    1.8748 H   0  0  0  0  0
    3.3435    8.2130    1.6607 H   0  0  0  0  0
    3.8079    8.6775    0.0246 H   0  0  0  0  0
    3.7633    6.2518   -0.6578 H   0  0  0  0  0
    3.4932    5.8140    1.0364 H   0  0  0  0  0
    5.5741    7.1355    1.6506 H   0  0  0  0  0
    5.8619    7.3951   -0.0582 H   0  0  0  0  0
    5.7451    4.7299    1.4204 H   0  0  0  0  0
    6.1838    5.1289   -1.5626 H   0  0  0  0  0
    4.9955    4.1354   -0.7357 H   0  0  0  0  0
    6.7036    3.6881   -0.6772 H   0  0  0  0  0
    7.5230    6.5771   -1.4741 H   0  0  0  0  0
    9.1591    7.0340   -1.3584 H   0  0  0  0  0
    9.6444    5.8078    1.8123 H   0  0  0  0  0
   15.1851    6.3173    3.6058 H   0  0  0  0  0
   13.1658    4.9791    4.0604 H   0  0  0  0  0
   11.2731    5.0531    2.5490 H   0  0  0  0  0
   13.0021    7.7995   -1.1694 H   0  0  0  0  0
   14.4230    8.4801   -0.5321 H   0  0  0  0  0
   11.5936    9.4719    0.1760 H   0  0  0  0  0
   12.6836   10.1964   -0.9720 H   0  0  0  0  0
   13.2761   11.0057    4.4317 H   0  0  0  0  0
   15.1974   12.3950    3.8462 H   0  0  0  0  0
   14.7484   11.3320   -0.2954 H   0  0  0  0  0
   10.1189    9.2538    3.7619 H   0  0  0  0  0
   10.7693   10.8941    3.8879 H   0  0  0  0  0
   11.5922    9.5071    4.7032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
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 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383117

>  <PubChem CID>
10325306

>  <Formula>
C26H36BrClN4O2

>  <Molecular Weight>
551.954000

>  <IUPAC Name>
2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-chloro-N-[N'-[5-(diethylamino)pentan-2-yl]carbamimidoyl]benzamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCCC(C)N=C(N)NC(=O)C1=C(C(=CC=C1)Cl)CCC2=C(C=CC(=C2)Br)OC

>  <Isomeric SMILES>
CCN(CC)CCCC(C)N=C(N)NC(=O)C1=C(C(=CC=C1)Cl)CCC2=C(C=CC(=C2)Br)OC

>  <InChI Std. ID>
InChI=1S/C26H36BrClN4O2/c1-5-32(6-2)16-8-9-18(3)30-26(29)31-25(33)22-10-7-11-23(28)21(22)14-12-19-17-20(27)13-15-24(19)34-4/h7,10-11,13,15,17-18H,5-6,8-9,12,14,16H2,1-4H3,(H3,29,30,31,33)

>  <InChI Key>
AQAXYNVATGCPNT-UHFFFAOYSA-N

