
 CHEMBL2204439

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.8692   -0.6954    1.3274 C   0  0  0  0  0
    2.0454   -0.6106    0.5304 O   0  0  0  0  0
    2.6044    0.6329    0.4197 C   0  0  0  0  0
    1.9317    1.8408    0.6073 C   0  0  0  0  0
    2.6137    3.0529    0.4575 C   0  0  0  0  0
    3.9681    3.0636    0.1173 C   0  0  0  0  0
    4.6395    1.8579   -0.0850 C   0  0  0  0  0
    3.9542    0.6477    0.0588 C   0  0  0  0  0
    4.6480    4.3117   -0.0328 C   0  0  0  0  0
    5.1823    5.3818   -0.1658 C   0  0  0  0  0
    5.7858    6.6653   -0.3443 C   0  0  0  0  0
    5.6679    7.6447    0.6473 C   0  0  0  0  0
    6.2563    8.9027    0.4693 C   0  0  0  0  0
    6.9370    9.1934   -0.7182 C   0  0  0  0  0
    7.0732    8.2011   -1.6987 C   0  0  0  0  0
    6.4959    6.9423   -1.5140 C   0  0  0  0  0
    7.6348   10.4873   -0.9329 C   0  0  0  0  0
    8.7594   10.4363   -1.4315 O   0  0  0  0  0
    7.0288   11.6993   -0.5663 N   0  0  0  0  0
    5.5769   11.8978   -0.6066 C   0  0  0  0  0
    5.1402   13.0620    0.2800 C   0  0  0  0  0
    5.8892   14.3388   -0.0822 C   0  0  0  0  0
    7.3976   14.1168   -0.0015 C   0  0  0  0  0
    7.8283   12.8990   -0.8292 C   0  0  0  0  0
    8.0670   15.2964   -0.4436 O   0  0  0  0  0
    0.6188   -1.7545    1.4416 H   0  0  0  0  0
    0.0211   -0.2065    0.8379 H   0  0  0  0  0
    1.0396   -0.2821    2.3276 H   0  0  0  0  0
    0.8762    1.8745    0.8543 H   0  0  0  0  0
    2.0783    3.9883    0.6023 H   0  0  0  0  0
    5.6923    1.8479   -0.3555 H   0  0  0  0  0
    4.4781   -0.2915   -0.1021 H   0  0  0  0  0
    5.1304    7.4291    1.5682 H   0  0  0  0  0
    6.1936    9.6404    1.2649 H   0  0  0  0  0
    7.6457    8.4029   -2.6021 H   0  0  0  0  0
    6.6139    6.1812   -2.2820 H   0  0  0  0  0
    5.0355   10.9980   -0.3137 H   0  0  0  0  0
    5.3081   12.0949   -1.6520 H   0  0  0  0  0
    4.0616   13.2241    0.1784 H   0  0  0  0  0
    5.3341   12.8151    1.3314 H   0  0  0  0  0
    5.6109   14.6657   -1.0924 H   0  0  0  0  0
    5.5974   15.1564    0.5879 H   0  0  0  0  0
    7.6791   13.9555    1.0458 H   0  0  0  0  0
    7.7526   13.1190   -1.9025 H   0  0  0  0  0
    8.8894   12.6987   -0.6370 H   0  0  0  0  0
    7.8747   15.4204   -1.3892 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204439

>  <PubChem CID>
53393854

>  <Formula>
C21H21NO3

>  <Molecular Weight>
335.403000

>  <IUPAC Name>
(3-hydroxypiperidin-1-yl)-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCCC(C3)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCCC(C3)O

>  <InChI Std. ID>
InChI=1S/C21H21NO3/c1-25-20-12-8-17(9-13-20)5-4-16-6-10-18(11-7-16)21(24)22-14-2-3-19(23)15-22/h6-13,19,23H,2-3,14-15H2,1H3

>  <InChI Key>
HHMDBQHJJWKOJO-UHFFFAOYSA-N

