
 CHEMBL2312373

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4754    0.8250    3.4057 C   0  0  0  0  0
    2.0427    1.0386    2.0063 C   0  0  0  0  0
    2.6535    2.3635    1.8060 N   0  0  0  0  0
    1.6852    3.4584    1.9247 C   0  0  0  0  0
    2.3973    4.8126    1.8120 C   0  0  0  0  0
    3.2975    4.9029    0.6003 C   0  0  0  0  0
    3.7141    3.7784   -0.0270 C   0  0  0  0  0
    3.3099    2.4046    0.4768 C   0  0  0  0  0
    4.5578    3.6816   -1.2582 C   0  0  0  0  0
    4.7881    2.6156   -1.8168 O   0  0  0  0  0
    5.0287    4.8766   -1.6674 O   0  0  0  0  0
    5.8664    4.8835   -2.8329 C   0  0  0  0  0
    7.3034    4.4757   -2.4976 C   0  0  0  0  0
    7.9580    5.3656   -1.4649 C   0  0  0  0  0
    8.1824    6.7258   -1.7238 C   0  0  0  0  0
    8.7829    7.5407   -0.7629 C   0  0  0  0  0
    9.1684    6.9987    0.4604 C   0  0  0  0  0
    8.9599    5.6485    0.7321 C   0  0  0  0  0
    8.3558    4.8356   -0.2286 C   0  0  0  0  0
    9.9802    8.1031    1.7621 Br  0  0  0  0  0
    3.5962    6.2857    0.1982 C   0  0  0  0  0
    4.6945    6.9601    0.7445 C   0  0  0  0  0
    4.9561    8.2828    0.3839 C   0  0  0  0  0
    4.1228    8.9384   -0.5226 C   0  0  0  0  0
    3.0294    8.2704   -1.0740 C   0  0  0  0  0
    2.7662    6.9479   -0.7155 C   0  0  0  0  0
    1.1775   -0.2216    3.5292 H   0  0  0  0  0
    0.5859    1.4365    3.5826 H   0  0  0  0  0
    2.2186    1.0562    4.1759 H   0  0  0  0  0
    1.2524    0.8547    1.2673 H   0  0  0  0  0
    2.8115    0.2705    1.8515 H   0  0  0  0  0
    1.1868    3.4406    2.8996 H   0  0  0  0  0
    0.9042    3.3764    1.1570 H   0  0  0  0  0
    3.0009    4.9881    2.7128 H   0  0  0  0  0
    1.6285    5.5952    1.7824 H   0  0  0  0  0
    2.6467    1.9607   -0.2789 H   0  0  0  0  0
    4.2067    1.7749    0.5447 H   0  0  0  0  0
    5.8344    5.9002   -3.2392 H   0  0  0  0  0
    5.4480    4.2266   -3.6052 H   0  0  0  0  0
    7.9122    4.4953   -3.4096 H   0  0  0  0  0
    7.3152    3.4392   -2.1406 H   0  0  0  0  0
    7.8855    7.1622   -2.6749 H   0  0  0  0  0
    8.9434    8.5939   -0.9787 H   0  0  0  0  0
    9.2618    5.2197    1.6832 H   0  0  0  0  0
    8.1937    3.7829   -0.0038 H   0  0  0  0  0
    5.3546    6.4580    1.4476 H   0  0  0  0  0
    5.8117    8.8002    0.8101 H   0  0  0  0  0
    4.3258    9.9694   -0.7995 H   0  0  0  0  0
    2.3814    8.7803   -1.7819 H   0  0  0  0  0
    1.9113    6.4364   -1.1508 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  4  1  0  0  0
  3  8  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  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2312373

>  <PubChem CID>
71575119

>  <Formula>
C22H24BrNO2

>  <Molecular Weight>
414.343000

>  <IUPAC Name>
2-(4-bromophenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCC(=C(C1)C(=O)OCCC2=CC=C(C=C2)Br)C3=CC=CC=C3

>  <Isomeric SMILES>
CCN1CCC(=C(C1)C(=O)OCCC2=CC=C(C=C2)Br)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C22H24BrNO2/c1-2-24-14-12-20(18-6-4-3-5-7-18)21(16-24)22(25)26-15-13-17-8-10-19(23)11-9-17/h3-11H,2,12-16H2,1H3

>  <InChI Key>
ATALOGFLLWJSLP-UHFFFAOYSA-N

