
 CHEMBL1917339

 56 58  0  0  0  0  0  0  0  0999 V2000
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   -3.7772   -4.5825    3.4739 C   0  0  0  0  0
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   -5.8563   -1.0399    1.8182 C   0  0  0  0  0
   -6.0467    0.3378    1.2480 N   0  0  0  0  0
   -6.5791    1.3678    2.1918 C   0  0  0  0  0
   -7.9704    1.0435    2.7330 C   0  0  0  0  0
   -8.3905    2.0844    3.7694 C   0  0  0  0  0
   -9.6793    1.7351    4.3542 N   0  0  0  0  0
   -6.7644    0.3862   -0.3137 S   0  0  0  0  0
   -7.8156   -0.6098   -0.3395 O   0  0  0  0  0
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   -0.1838   -1.9808    1.5307 H   0  0  0  0  0
    1.4837   -3.4671    0.4785 H   0  0  0  0  0
    1.0907   -5.9135    0.3855 H   0  0  0  0  0
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   -3.8372    0.0516   -0.0702 H   0  0  0  0  0
  1  2  1  0  0  0
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  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
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
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  8 36  1  0  0  0
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  9 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1917339

>  <PubChem CID>
57390335

>  <Formula>
C21H29N3O2S

>  <Molecular Weight>
387.542000

>  <IUPAC Name>
N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CC2=CC=CC=C21)CCCN(CCCN)S(=O)(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CC2=CC=CC=C21)CCCN(CCCN)S(=O)(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H29N3O2S/c22-13-6-15-24(27(25,26)21-10-2-1-3-11-21)16-7-14-23-17-12-19-8-4-5-9-20(19)18-23/h1-5,8-11H,6-7,12-18,22H2

>  <InChI Key>
AUUJDSNHSKQDHS-UHFFFAOYSA-N

