
 CHEMBL187296

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.8331   -3.0770   -4.0581 C   0  0  0  0  0
    3.9811   -2.4085   -3.5502 O   0  0  0  0  0
    3.7619   -1.3118   -2.7624 C   0  0  0  0  0
    2.5180   -0.8007   -2.3910 C   0  0  0  0  0
    2.4401    0.3300   -1.5726 C   0  0  0  0  0
    3.6044    0.9610   -1.1331 C   0  0  0  0  0
    4.8560    0.4658   -1.5129 C   0  0  0  0  0
    4.9267   -0.6827   -2.3128 C   0  0  0  0  0
    6.0779    1.1749   -1.0354 C   0  0  0  0  0
    6.0338    1.8633   -0.0219 O   0  0  0  0  0
    7.2052    1.0246   -1.8142 N   0  0  0  0  0
    8.4840    1.6611   -1.5043 C   0  0  0  0  0
    9.5875    0.6132   -1.3617 C   0  0  0  0  0
    9.9802    0.0053   -2.7082 C   0  0  0  0  0
   10.3668    1.0379   -3.6818 N   0  0  0  0  0
    9.2785    2.0092   -3.8879 C   0  0  0  0  0
    8.8597    2.6805   -2.5785 C   0  0  0  0  0
   10.7669    0.4017   -4.9490 C   0  0  0  0  0
   11.4091    1.3841   -5.8839 C   0  0  0  0  0
   10.9400    1.6697   -7.1100 C   0  0  0  0  0
   11.5285    2.6700   -8.0116 C   0  0  0  0  0
   11.4127    2.4889   -9.3960 C   0  0  0  0  0
   11.9202    3.4412  -10.2840 C   0  0  0  0  0
   12.5393    4.5902   -9.7968 C   0  0  0  0  0
   12.6459    4.7907   -8.4227 C   0  0  0  0  0
   12.1373    3.8392   -7.5353 C   0  0  0  0  0
    3.1793   -3.9092   -4.6788 H   0  0  0  0  0
    2.2378   -2.4133   -4.6939 H   0  0  0  0  0
    2.2298   -3.4948   -3.2457 H   0  0  0  0  0
    1.5899   -1.2618   -2.7129 H   0  0  0  0  0
    1.4694    0.7206   -1.2760 H   0  0  0  0  0
    3.5350    1.8413   -0.4966 H   0  0  0  0  0
    5.8822   -1.1231   -2.5808 H   0  0  0  0  0
    7.1222    0.5614   -2.7075 H   0  0  0  0  0
    8.3809    2.1868   -0.5482 H   0  0  0  0  0
    9.2698   -0.1846   -0.6795 H   0  0  0  0  0
   10.4719    1.0832   -0.9120 H   0  0  0  0  0
   10.8253   -0.6726   -2.5354 H   0  0  0  0  0
    9.1547   -0.6058   -3.0961 H   0  0  0  0  0
    9.6020    2.8067   -4.5668 H   0  0  0  0  0
    8.4104    1.5260   -4.3546 H   0  0  0  0  0
    9.6931    3.2951   -2.2134 H   0  0  0  0  0
    8.0220    3.3621   -2.7697 H   0  0  0  0  0
    9.9126   -0.1007   -5.4214 H   0  0  0  0  0
   11.5174   -0.3739   -4.7477 H   0  0  0  0  0
   12.3002    1.8742   -5.5001 H   0  0  0  0  0
   10.0587    1.1556   -7.4865 H   0  0  0  0  0
   10.9301    1.6008   -9.7971 H   0  0  0  0  0
   11.8292    3.2860  -11.3558 H   0  0  0  0  0
   12.9330    5.3318  -10.4867 H   0  0  0  0  0
   13.1182    5.6908   -8.0380 H   0  0  0  0  0
   12.2112    4.0304   -6.4675 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
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 16 41  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL187296

>  <PubChem CID>
44397127

>  <Formula>
C22H26N2O2

>  <Molecular Weight>
350.462000

>  <IUPAC Name>
3-methoxy-N-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]benzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC(=C1)C(=O)NC2CCN(CC2)CC=CC3=CC=CC=C3

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C(=O)NC2CCN(CC2)C/C=C/C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H26N2O2/c1-26-21-11-5-10-19(17-21)22(25)23-20-12-15-24(16-13-20)14-6-9-18-7-3-2-4-8-18/h2-11,17,20H,12-16H2,1H3,(H,23,25)/b9-6+

>  <InChI Key>
IIQHACZKWUUHQU-RMKNXTFCSA-N

