
 CHEMBL563696

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.4049   -2.1800    3.1163 C   0  0  0  0  0
    2.5858   -1.6698    1.9375 C   0  0  0  0  0
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    1.8459   -6.6364   -6.3800 C   0  0  0  0  0
    2.0296   -7.5734   -7.4070 C   0  0  0  0  0
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    3.6007   -7.6949   -5.1262 C   0  0  0  0  0
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    0.9734   -8.8387   -9.4293 O   0  0  0  0  0
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    1.8250   -6.5465   -9.8984 N   0  0  0  0  0
    1.8282   -5.0821   -9.7997 C   0  0  0  0  0
    2.9931   -4.5587  -10.6412 C   0  0  0  0  0
    0.5182   -4.4975  -10.3180 C   0  0  0  0  0
    3.9037   -3.1231    2.8691 H   0  0  0  0  0
    2.7598   -2.3576    3.9835 H   0  0  0  0  0
    4.1750   -1.4596    3.4146 H   0  0  0  0  0
    1.8253   -2.4192    1.6921 H   0  0  0  0  0
    2.4515    0.2537    2.9620 H   0  0  0  0  0
    0.8782   -0.5220    2.6874 H   0  0  0  0  0
    0.9722   -0.0767    0.3227 H   0  0  0  0  0
    1.6584    1.4122    1.0083 H   0  0  0  0  0
    3.1194    0.0639   -0.8032 H   0  0  0  0  0
    3.9043    0.6594    0.6539 H   0  0  0  0  0
    3.7913   -3.3491    0.2043 H   0  0  0  0  0
    4.2385   -2.1594   -0.9841 H   0  0  0  0  0
    1.7816   -1.7101   -1.4579 H   0  0  0  0  0
    1.3361   -2.9716   -0.3278 H   0  0  0  0  0
    1.8409   -2.3225   -3.7183 H   0  0  0  0  0
    2.0641   -3.9910   -5.4766 H   0  0  0  0  0
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    1.0635   -5.8866   -6.4838 H   0  0  0  0  0
    3.0930   -9.3421   -8.0607 H   0  0  0  0  0
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    4.2514   -7.7597   -4.2558 H   0  0  0  0  0
    1.9630   -6.9809  -10.8102 H   0  0  0  0  0
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    2.8842   -4.8452  -11.6940 H   0  0  0  0  0
    3.9468   -4.9635  -10.2863 H   0  0  0  0  0
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    0.5946   -3.4122  -10.4449 H   0  0  0  0  0
   -0.3027   -4.6764   -9.6183 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL563696

>  <PubChem CID>
56667472

>  <Formula>
C22H30N2O2S

>  <Molecular Weight>
386.554000

>  <IUPAC Name>
3-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN1CCC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)NC(C)C

>  <Isomeric SMILES>
CC1CCCN1CCC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)NC(C)C

>  <InChI Std. ID>
InChI=1S/C22H30N2O2S/c1-17(2)23-27(25,26)22-8-4-7-21(16-22)20-11-9-19(10-12-20)13-15-24-14-5-6-18(24)3/h4,7-12,16-18,23H,5-6,13-15H2,1-3H3

>  <InChI Key>
AJSKKEBQWSIBTH-UHFFFAOYSA-N

