
 CHEMBL11311

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.7557   -0.9389    0.6671 C   0  0  0  0  0
    2.2994    0.0643   -0.2389 O   0  0  0  0  0
    3.1351    1.1525   -0.2351 C   0  0  0  0  0
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    3.4676    3.5110    0.1648 C   0  0  0  0  0
    4.7924    3.4101   -0.2894 C   0  0  0  0  0
    5.2741    2.1691   -0.7235 C   0  0  0  0  0
    4.4476    1.0442   -0.6995 C   0  0  0  0  0
    5.6884    4.6266   -0.2864 C   0  0  0  0  0
    6.3372    4.8520    1.0884 C   0  0  0  0  0
    7.2013    6.0399    1.1243 N   0  0  0  0  0
    6.4692    7.2989    0.9679 C   0  0  0  0  0
    7.4941    8.3292    1.4050 C   0  0  0  0  0
    8.3066    7.6279    2.4849 C   0  0  0  0  0
    7.8970    6.1620    2.4100 C   0  0  0  0  0
    1.3336    2.4525    0.6099 O   0  0  0  0  0
    0.5305    3.4586   -0.0213 C   0  0  0  0  0
    0.0822    3.0270   -1.4199 C   0  0  0  0  0
   -0.7065    4.1113   -2.1096 C   0  0  0  0  0
   -0.0532    5.0619   -2.9062 C   0  0  0  0  0
   -0.7746    6.0847   -3.5227 C   0  0  0  0  0
   -2.1546    6.1696   -3.3455 C   0  0  0  0  0
   -2.8132    5.2321   -2.5519 C   0  0  0  0  0
   -2.0932    4.2082   -1.9345 C   0  0  0  0  0
    3.0422   -0.5136    1.6362 H   0  0  0  0  0
    3.5890   -1.5024    0.2352 H   0  0  0  0  0
    1.9308   -1.6375    0.8366 H   0  0  0  0  0
    3.1061    4.4647    0.5387 H   0  0  0  0  0
    6.2962    2.0709   -1.0834 H   0  0  0  0  0
    4.8281    0.0923   -1.0572 H   0  0  0  0  0
    5.0868    5.4935   -0.5844 H   0  0  0  0  0
    6.4633    4.5170   -1.0553 H   0  0  0  0  0
    6.9458    3.9688    1.3273 H   0  0  0  0  0
    5.5624    4.9149    1.8651 H   0  0  0  0  0
    5.5881    7.3409    1.6211 H   0  0  0  0  0
    6.1538    7.4774   -0.0644 H   0  0  0  0  0
    8.1489    8.5959    0.5667 H   0  0  0  0  0
    7.0263    9.2477    1.7715 H   0  0  0  0  0
    9.3788    7.7579    2.3001 H   0  0  0  0  0
    8.0830    8.0414    3.4752 H   0  0  0  0  0
    8.7670    5.5000    2.4614 H   0  0  0  0  0
    7.2360    5.9280    3.2540 H   0  0  0  0  0
    1.0261    4.4357   -0.0355 H   0  0  0  0  0
   -0.3540    3.5880    0.6145 H   0  0  0  0  0
   -0.5136    2.1077   -1.3530 H   0  0  0  0  0
    0.9476    2.7558   -2.0387 H   0  0  0  0  0
    1.0240    5.0089   -3.0520 H   0  0  0  0  0
   -0.2602    6.8152   -4.1418 H   0  0  0  0  0
   -2.7162    6.9656   -3.8265 H   0  0  0  0  0
   -3.8893    5.2987   -2.4136 H   0  0  0  0  0
   -2.6209    3.4848   -1.3161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
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 10 33  1  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL11311

>  <PubChem CID>
10496297

>  <Formula>
C21H27NO2

>  <Molecular Weight>
325.452000

>  <IUPAC Name>
1-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]pyrrolidine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCN2CCCC2)OCCC3=CC=CC=C3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCN2CCCC2)OCCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C21H27NO2/c1-23-20-10-9-19(11-15-22-13-5-6-14-22)17-21(20)24-16-12-18-7-3-2-4-8-18/h2-4,7-10,17H,5-6,11-16H2,1H3

>  <InChI Key>
AFGQADKELTYBPU-UHFFFAOYSA-N

