
 CHEMBL491221

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.3580   -0.5456   -3.3724 C   0  0  0  0  0
    3.4367   -0.3237   -2.3077 C   0  0  0  0  0
    2.8680   -0.8209   -0.9580 C   0  0  0  0  0
    2.4662    0.0224   -0.1448 O   0  0  0  0  0
    2.6419   -2.1787   -0.7416 N   0  0  0  0  0
    1.7322   -2.5353    0.3557 C   0  0  0  0  0
    0.2489   -2.2403    0.0228 C   0  0  0  0  0
   -0.2445   -2.9847   -1.2224 C   0  0  0  0  0
   -1.6901   -3.3046   -0.9030 C   0  0  0  0  0
   -1.6255   -3.6032    0.5790 C   0  0  0  0  0
   -0.6907   -2.6104    1.1012 N   0  0  0  0  0
    3.3557   -3.2774   -1.4002 C   0  0  0  0  0
    4.4577   -3.8569   -0.5373 C   0  0  0  0  0
    4.2295   -5.0030    0.2416 C   0  0  0  0  0
    5.2318   -5.5184    1.0667 C   0  0  0  0  0
    6.4801   -4.9045    1.1135 C   0  0  0  0  0
    6.7258   -3.7728    0.3391 C   0  0  0  0  0
    5.7194   -3.2496   -0.4767 C   0  0  0  0  0
    4.6799   -0.9233   -2.6697 O   0  0  0  0  0
    5.3671   -0.2121   -3.6189 C   0  0  0  0  0
    5.3622   -0.7224   -4.9201 C   0  0  0  0  0
    6.0544   -0.0607   -5.9345 C   0  0  0  0  0
    6.7712    1.1000   -5.6459 C   0  0  0  0  0
    6.8142    1.5876   -4.3378 C   0  0  0  0  0
    6.1263    0.9241   -3.3185 C   0  0  0  0  0
    6.2797    1.5181   -1.7060 Cl  0  0  0  0  0
    2.6021   -0.0109   -4.2955 H   0  0  0  0  0
    1.3830   -0.1851   -3.0265 H   0  0  0  0  0
    2.2604   -1.6045   -3.6314 H   0  0  0  0  0
    3.5673    0.7593   -2.1793 H   0  0  0  0  0
    2.0293   -1.9764    1.2515 H   0  0  0  0  0
    1.8394   -3.5980    0.5955 H   0  0  0  0  0
    0.1250   -1.1643   -0.1480 H   0  0  0  0  0
    0.3027   -3.9229   -1.3711 H   0  0  0  0  0
   -0.1512   -2.3843   -2.1327 H   0  0  0  0  0
   -2.3266   -2.4333   -1.0985 H   0  0  0  0  0
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   -0.2116   -2.9488    1.9335 H   0  0  0  0  0
    3.7715   -2.9776   -2.3617 H   0  0  0  0  0
    2.6239   -4.0580   -1.6405 H   0  0  0  0  0
    3.2619   -5.4986    0.2231 H   0  0  0  0  0
    5.0364   -6.3965    1.6768 H   0  0  0  0  0
    7.2609   -5.3028    1.7558 H   0  0  0  0  0
    7.6986   -3.2909    0.3731 H   0  0  0  0  0
    5.9352   -2.3596   -1.0619 H   0  0  0  0  0
    4.8136   -1.6333   -5.1460 H   0  0  0  0  0
    6.0390   -0.4529   -6.9489 H   0  0  0  0  0
    7.3109    1.6167   -6.4362 H   0  0  0  0  0
    7.3965    2.4789   -4.1174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
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 12 13  1  0  0  0
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 12 42  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 17 46  1  0  0  0
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 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL491221

>  <PubChem CID>
44579805

>  <Formula>
C21H25ClN2O2

>  <Molecular Weight>
372.893000

>  <IUPAC Name>
N-benzyl-2-(2-chlorophenoxy)-N-[[(2R)-pyrrolidin-2-yl]methyl]propanamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C(=O)N(CC1CCCN1)CC2=CC=CC=C2)OC3=CC=CC=C3Cl

>  <Isomeric SMILES>
CC(C(=O)N(C[C@H]1CCCN1)CC2=CC=CC=C2)OC3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C21H25ClN2O2/c1-16(26-20-12-6-5-11-19(20)22)21(25)24(15-18-10-7-13-23-18)14-17-8-3-2-4-9-17/h2-6,8-9,11-12,16,18,23H,7,10,13-15H2,1H3/t16?,18-/m1/s1

>  <InChI Key>
BETCEOCHSYZOAW-UHUGOGIASA-N

