
 CHEMBL2204441

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.0701   -1.2871    0.5905 C   0  0  0  0  0
    2.3323   -0.0820    0.4300 O   0  0  0  0  0
    3.0553    1.0554    0.1978 C   0  0  0  0  0
    2.3163    2.2395    0.2641 C   0  0  0  0  0
    2.9301    3.4756    0.0445 C   0  0  0  0  0
    4.2912    3.5332   -0.2527 C   0  0  0  0  0
    5.0334    2.3534   -0.3263 C   0  0  0  0  0
    4.4167    1.1157   -0.1016 C   0  0  0  0  0
    4.9154    4.7967   -0.5041 C   0  0  0  0  0
    5.4203    5.8596   -0.7472 C   0  0  0  0  0
    6.0091    7.1188   -1.0780 C   0  0  0  0  0
    5.2074    8.2573   -1.2081 C   0  0  0  0  0
    5.7768    9.4819   -1.5761 C   0  0  0  0  0
    7.1593    9.5799   -1.7710 C   0  0  0  0  0
    7.9553    8.4316   -1.6592 C   0  0  0  0  0
    7.3823    7.2054   -1.3108 C   0  0  0  0  0
    7.8154   10.8369   -2.2118 C   0  0  0  0  0
    8.6469   10.7350   -3.1158 O   0  0  0  0  0
    7.4848   12.0641   -1.6332 N   0  0  0  0  0
    8.1764   13.2525   -2.1308 C   0  0  0  0  0
    7.2306   14.4460   -2.2084 C   0  0  0  0  0
    6.4918   14.6750   -0.8909 C   0  0  0  0  0
    5.8014   13.3893   -0.4102 C   0  0  0  0  0
    6.8218   12.2478   -0.3351 C   0  0  0  0  0
    5.1311   13.5557    0.9332 C   0  0  0  0  0
    4.9957   12.6909    1.7832 O   0  0  0  0  0
    4.5696   14.7661    1.1114 O   0  0  0  0  0
    2.3611   -2.0805    0.8461 H   0  0  0  0  0
    3.7882   -1.2037    1.4132 H   0  0  0  0  0
    3.5674   -1.5737   -0.3417 H   0  0  0  0  0
    1.2538    2.1989    0.4902 H   0  0  0  0  0
    2.3375    4.3847    0.1024 H   0  0  0  0  0
    6.0938    2.3866   -0.5657 H   0  0  0  0  0
    5.0253    0.2203   -0.1803 H   0  0  0  0  0
    4.1342    8.1917   -1.0445 H   0  0  0  0  0
    5.1331   10.3446   -1.7215 H   0  0  0  0  0
    9.0235    8.4880   -1.8647 H   0  0  0  0  0
    8.0125    6.3211   -1.2416 H   0  0  0  0  0
    8.6110   13.0740   -3.1196 H   0  0  0  0  0
    9.0055   13.4620   -1.4438 H   0  0  0  0  0
    7.7907   15.3468   -2.4830 H   0  0  0  0  0
    6.4945   14.2695   -3.0027 H   0  0  0  0  0
    7.1984   15.0286   -0.1289 H   0  0  0  0  0
    5.7569   15.4766   -1.0318 H   0  0  0  0  0
    5.0140   13.1204   -1.1266 H   0  0  0  0  0
    7.6080   12.4815    0.3958 H   0  0  0  0  0
    6.3599   11.3273    0.0223 H   0  0  0  0  0
    4.1345   14.7105    1.9887 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  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 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  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 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2204441

>  <PubChem CID>
56587980

>  <Formula>
C22H21NO4

>  <Molecular Weight>
363.413000

>  <IUPAC Name>
(3R)-1-[4-[2-(4-methoxyphenyl)ethynyl]benzoyl]piperidine-3-carboxylic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCC[C@H](C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21NO4/c1-27-20-12-8-17(9-13-20)5-4-16-6-10-18(11-7-16)21(24)23-14-2-3-19(15-23)22(25)26/h6-13,19H,2-3,14-15H2,1H3,(H,25,26)/t19-/m1/s1

>  <InChI Key>
IVBZEDXONVQDIV-LJQANCHMSA-N

