
 CHEMBL2312348

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.8510   -0.0422   -0.4506 C   0  0  0  0  0
    2.1822   -0.0177    0.1542 N   0  0  0  0  0
    2.8633    1.2670   -0.0455 C   0  0  0  0  0
    3.2431    1.5540   -1.5068 C   0  0  0  0  0
    3.7610    0.3357   -2.2441 C   0  0  0  0  0
    3.6701   -0.9014   -1.7040 C   0  0  0  0  0
    3.0273   -1.1188   -0.3482 C   0  0  0  0  0
    4.1564   -2.1366   -2.3926 C   0  0  0  0  0
    4.3561   -2.2670   -3.5896 O   0  0  0  0  0
    4.3458   -3.1114   -1.4683 O   0  0  0  0  0
    4.7907   -4.3851   -1.9665 C   0  0  0  0  0
    6.2976   -4.4161   -2.2840 C   0  0  0  0  0
    7.1153   -4.1486   -1.0271 C   0  0  0  0  0
    7.4715   -5.1825   -0.1472 C   0  0  0  0  0
    8.1959   -4.9102    1.0148 C   0  0  0  0  0
    8.5628   -3.6008    1.3186 C   0  0  0  0  0
    8.2091   -2.5625    0.4597 C   0  0  0  0  0
    7.4923   -2.8339   -0.7070 C   0  0  0  0  0
    6.5914   -5.7157   -2.8261 O   0  0  0  0  0
    7.7483   -5.7157   -3.6528 C   0  0  0  0  0
    4.3465    0.6403   -3.5583 C   0  0  0  0  0
    3.5309    0.6764   -4.6955 C   0  0  0  0  0
    4.0762    0.9852   -5.9425 C   0  0  0  0  0
    5.4373    1.2632   -6.0586 C   0  0  0  0  0
    6.2550    1.2313   -4.9292 C   0  0  0  0  0
    5.7123    0.9203   -3.6806 C   0  0  0  0  0
    0.2320    0.7658   -0.0453 H   0  0  0  0  0
    0.3393   -0.9789   -0.2017 H   0  0  0  0  0
    0.8670    0.0523   -1.5414 H   0  0  0  0  0
    3.7750    1.2728    0.5674 H   0  0  0  0  0
    2.2485    2.0879    0.3444 H   0  0  0  0  0
    3.9974    2.3510   -1.5125 H   0  0  0  0  0
    2.3640    1.9407   -2.0385 H   0  0  0  0  0
    2.4310   -2.0403   -0.3458 H   0  0  0  0  0
    3.8303   -1.2796    0.3842 H   0  0  0  0  0
    4.2029   -4.6713   -2.8486 H   0  0  0  0  0
    4.5465   -5.1316   -1.2007 H   0  0  0  0  0
    6.5289   -3.6500   -3.0346 H   0  0  0  0  0
    7.1862   -6.2096   -0.3668 H   0  0  0  0  0
    8.4706   -5.7210    1.6846 H   0  0  0  0  0
    9.1218   -3.3897    2.2263 H   0  0  0  0  0
    8.4889   -1.5402    0.7001 H   0  0  0  0  0
    7.2198   -2.0100   -1.3631 H   0  0  0  0  0
    7.9027   -6.7340   -4.0202 H   0  0  0  0  0
    8.6349   -5.4126   -3.0888 H   0  0  0  0  0
    7.6026   -5.0564   -4.5137 H   0  0  0  0  0
    2.4700    0.4523   -4.6179 H   0  0  0  0  0
    3.4397    1.0009   -6.8231 H   0  0  0  0  0
    5.8614    1.4984   -7.0312 H   0  0  0  0  0
    7.3163    1.4455   -5.0225 H   0  0  0  0  0
    6.3597    0.8999   -2.8081 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  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2312348

>  <PubChem CID>
71575554

>  <Formula>
C22H25NO3

>  <Molecular Weight>
351.446000

>  <IUPAC Name>
(2-methoxy-2-phenylethyl) 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC(=C(C1)C(=O)OCC(C2=CC=CC=C2)OC)C3=CC=CC=C3

>  <Isomeric SMILES>
CN1CCC(=C(C1)C(=O)OCC(C2=CC=CC=C2)OC)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H25NO3/c1-23-14-13-19(17-9-5-3-6-10-17)20(15-23)22(24)26-16-21(25-2)18-11-7-4-8-12-18/h3-12,21H,13-16H2,1-2H3

>  <InChI Key>
AEJZEJNDBGAPHB-UHFFFAOYSA-N

