
 CHEMBL159281

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.2515    4.7477   -1.0147 C   0  0  0  0  0
    1.0143    4.0198   -1.1453 N   0  0  0  0  0
    1.7253    4.5002   -2.3342 C   0  0  0  0  0
    1.8433    4.1523    0.0676 C   0  0  0  0  0
    1.2136    3.5670    1.3295 C   0  0  0  0  0
    2.3979    3.5176    2.2780 C   0  0  0  0  0
    3.5281    3.0758    1.4492 N   0  0  0  0  0
    3.1944    3.4038    0.0468 C   0  0  0  0  0
    4.8103    3.6602    1.8653 C   0  0  0  0  0
    5.2195    3.2711    3.2945 C   0  0  0  0  0
    6.5348    3.8644    3.6487 C   0  0  0  0  0
    7.8336    3.4083    3.5638 C   0  0  0  0  0
    8.6605    4.4541    4.0507 C   0  0  0  0  0
    7.8013    5.4844    4.4016 C   0  0  0  0  0
    6.5103    5.1282    4.1607 O   0  0  0  0  0
    8.2212    6.7023    4.9194 C   0  0  0  0  0
    9.6060    6.8718    5.0706 C   0  0  0  0  0
   10.5403    5.8659    4.7417 C   0  0  0  0  0
   10.0442    4.6425    4.2330 C   0  0  0  0  0
   11.9988    6.0817    4.9202 C   0  0  0  0  0
   12.9390    5.5102    4.0412 C   0  0  0  0  0
   14.3159    5.7015    4.2117 C   0  0  0  0  0
   14.7887    6.4866    5.2628 C   0  0  0  0  0
   13.8791    7.0727    6.1427 C   0  0  0  0  0
   12.5040    6.8648    5.9753 C   0  0  0  0  0
   16.1979    6.6882    5.4381 C   0  0  0  0  0
   17.3366    6.8503    5.5801 N   0  0  0  0  0
   -0.8444    4.3764   -0.1731 H   0  0  0  0  0
   -0.8714    4.5995   -1.9064 H   0  0  0  0  0
   -0.0943    5.8243   -0.8806 H   0  0  0  0  0
    1.0932    4.4087   -3.2251 H   0  0  0  0  0
    2.6176    3.8982   -2.5334 H   0  0  0  0  0
    2.0280    5.5492   -2.2359 H   0  0  0  0  0
    2.0519    5.2176    0.2507 H   0  0  0  0  0
    0.8220    2.5578    1.1480 H   0  0  0  0  0
    0.4079    4.1872    1.7336 H   0  0  0  0  0
    2.5652    4.5218    2.6890 H   0  0  0  0  0
    2.2186    2.8285    3.1091 H   0  0  0  0  0
    3.9634    4.0009   -0.4580 H   0  0  0  0  0
    3.1026    2.4570   -0.4998 H   0  0  0  0  0
    4.7824    4.7543    1.7691 H   0  0  0  0  0
    5.5917    3.3061    1.1790 H   0  0  0  0  0
    5.2741    2.1794    3.3843 H   0  0  0  0  0
    4.4722    3.6138    4.0199 H   0  0  0  0  0
    8.1450    2.4434    3.1896 H   0  0  0  0  0
    7.5139    7.4798    5.1804 H   0  0  0  0  0
    9.9488    7.8341    5.4480 H   0  0  0  0  0
   10.7157    3.8270    3.9814 H   0  0  0  0  0
   12.6102    4.9098    3.1947 H   0  0  0  0  0
   15.0091    5.2348    3.5140 H   0  0  0  0  0
   14.2278    7.6902    6.9687 H   0  0  0  0  0
   11.8290    7.3192    6.6984 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  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 26 27  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL159281

>  <PubChem CID>
10067030

>  <Formula>
C23H25N3O

>  <Molecular Weight>
359.473000

>  <IUPAC Name>
4-[2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C)C1CCN(C1)CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
CN(C)[C@H]1CCN(C1)CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C23H25N3O/c1-25(2)21-9-11-26(16-21)12-10-22-14-20-13-19(7-8-23(20)27-22)18-5-3-17(15-24)4-6-18/h3-8,13-14,21H,9-12,16H2,1-2H3/t21-/m0/s1

>  <InChI Key>
ARDRZCADVURIHZ-NRFANRHFSA-N

