
 CHEMBL2204444

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.1556   -3.7576    5.2942 C   0  0  0  0  0
    2.4210   -2.9682    4.9722 C   0  0  0  0  0
    2.1445   -1.5593    4.6714 N   0  0  0  0  0
    1.6066   -0.8327    5.8276 C   0  0  0  0  0
    1.7702    0.6116    5.4116 C   0  0  0  0  0
    3.1200    0.6269    4.7197 C   0  0  0  0  0
    3.3500   -0.8165    4.2361 C   0  0  0  0  0
    3.5230   -0.8930    2.7162 C   0  0  0  0  0
    4.8188   -0.2306    2.2845 C   0  0  0  0  0
    4.8425    0.9644    1.9870 O   0  0  0  0  0
    6.0970   -1.0075    2.2417 C   0  0  0  0  0
    7.2838   -0.3062    1.9698 C   0  0  0  0  0
    8.5092   -0.9751    1.8853 C   0  0  0  0  0
    8.5585   -2.3552    2.0685 C   0  0  0  0  0
    7.3848   -3.0590    2.3517 C   0  0  0  0  0
    6.1580   -2.3902    2.4430 C   0  0  0  0  0
    9.7920   -3.0645    1.9421 C   0  0  0  0  0
   10.7858   -3.7301    1.8123 C   0  0  0  0  0
   11.9008   -4.6051    1.6339 C   0  0  0  0  0
   13.1785   -4.1012    1.3948 C   0  0  0  0  0
   14.2463   -4.9826    1.1982 C   0  0  0  0  0
   14.0421   -6.3651    1.2224 C   0  0  0  0  0
   12.7664   -6.8656    1.4829 C   0  0  0  0  0
   11.6988   -5.9864    1.6860 C   0  0  0  0  0
   15.1589   -7.1247    1.0062 O   0  0  0  0  0
   14.9256   -8.4469    0.5324 C   0  0  0  0  0
    1.4018   -4.8142    5.4425 H   0  0  0  0  0
    0.4305   -3.6928    4.4761 H   0  0  0  0  0
    0.6748   -3.4027    6.2113 H   0  0  0  0  0
    2.8883   -3.4411    4.1005 H   0  0  0  0  0
    3.1289   -3.0625    5.8052 H   0  0  0  0  0
    2.1849   -1.0315    6.7387 H   0  0  0  0  0
    0.5541   -1.0662    6.0146 H   0  0  0  0  0
    0.9837    0.8975    4.7022 H   0  0  0  0  0
    1.7312    1.3016    6.2595 H   0  0  0  0  0
    3.1277    1.3761    3.9226 H   0  0  0  0  0
    3.9004    0.8984    5.4411 H   0  0  0  0  0
    4.2472   -1.2017    4.7396 H   0  0  0  0  0
    2.7000   -0.3779    2.2031 H   0  0  0  0  0
    3.4833   -1.9211    2.3461 H   0  0  0  0  0
    7.2602    0.7717    1.8131 H   0  0  0  0  0
    9.4134   -0.4122    1.6649 H   0  0  0  0  0
    7.4171   -4.1379    2.4912 H   0  0  0  0  0
    5.2747   -2.9825    2.6569 H   0  0  0  0  0
   13.3538   -3.0293    1.3537 H   0  0  0  0  0
   15.2425   -4.5898    1.0094 H   0  0  0  0  0
   12.5716   -7.9306    1.5450 H   0  0  0  0  0
   10.7076   -6.3877    1.8836 H   0  0  0  0  0
   15.8933   -8.8818    0.2649 H   0  0  0  0  0
   14.3014   -8.4397   -0.3680 H   0  0  0  0  0
   14.4851   -9.0765    1.3119 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  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 17 18  3  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204444

>  <PubChem CID>
71450430

>  <Formula>
C23H25NO2

>  <Molecular Weight>
347.458000

>  <IUPAC Name>
2-[(2S)-1-ethylpyrrolidin-2-yl]-1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCCC1CC(=O)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCN1CCC[C@H]1CC(=O)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C23H25NO2/c1-3-24-16-4-5-21(24)17-23(25)20-12-8-18(9-13-20)6-7-19-10-14-22(26-2)15-11-19/h8-15,21H,3-5,16-17H2,1-2H3/t21-/m0/s1

>  <InChI Key>
IADYAKBUQIPXKK-NRFANRHFSA-N

