
 BDBM50059399

 66 69  0  0  0  0  0  0  0  0999 V2000
    2.3124    4.4911   -0.7099 C   0  0  0  0  0
    2.4848    3.1816   -1.4671 C   0  0  0  0  0
    2.9522    2.0496   -0.5580 C   0  0  0  0  0
    4.2319    2.3654    0.0137 O   0  0  0  0  0
    5.3246    1.9448   -0.6838 C   0  0  0  0  0
    5.2910    1.3192   -1.7328 O   0  0  0  0  0
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    6.9924    3.7738   -0.5086 C   0  0  0  0  0
    7.9581    3.6462   -1.6424 C   0  0  0  0  0
    8.6740    2.5270   -1.8479 C   0  0  0  0  0
    8.6510    1.4533   -0.9894 N   0  0  0  0  0
    7.6955    1.3820   -0.1150 C   0  0  0  0  0
    7.6612    0.1804    0.7982 C   0  0  0  0  0
    9.5379    2.3725   -3.0331 C   0  0  0  0  0
    9.0193    1.7949   -4.2001 C   0  0  0  0  0
    9.8299    1.6307   -5.3242 C   0  0  0  0  0
   11.1627    2.0384   -5.2864 C   0  0  0  0  0
   11.6861    2.6112   -4.1270 C   0  0  0  0  0
   10.8763    2.7790   -3.0018 C   0  0  0  0  0
    7.9976    4.7701   -2.5918 C   0  0  0  0  0
    8.7479    5.7238   -2.4925 O   0  0  0  0  0
    7.0103    4.5857   -3.4996 O   0  0  0  0  0
    6.8330    5.6509   -4.4376 C   0  0  0  0  0
    5.6323    6.4615   -4.0227 C   0  0  0  0  0
    5.7744    7.5268   -3.1223 C   0  0  0  0  0
    4.6609    8.2651   -2.7187 C   0  0  0  0  0
    3.3957    7.9425   -3.2061 C   0  0  0  0  0
    3.2413    6.8775   -4.0917 C   0  0  0  0  0
    4.3532    6.1357   -4.4941 C   0  0  0  0  0
    7.5636    4.5555    0.5627 C   0  0  0  0  0
    8.0344    5.1998    1.4457 C   0  0  0  0  0
    8.5935    5.9841    2.5026 C   0  0  0  0  0
    8.2744    7.3399    2.6093 C   0  0  0  0  0
    8.8163    8.1063    3.6429 C   0  0  0  0  0
    9.6774    7.5184    4.5694 C   0  0  0  0  0
    9.9987    6.1651    4.4632 C   0  0  0  0  0
    9.4575    5.3974    3.4299 C   0  0  0  0  0
    1.9491    5.2725   -1.3842 H   0  0  0  0  0
    3.2596    4.8310   -0.2795 H   0  0  0  0  0
    1.5862    4.3798    0.1020 H   0  0  0  0  0
    3.2129    3.3389   -2.2708 H   0  0  0  0  0
    1.5317    2.9038   -1.9300 H   0  0  0  0  0
    2.9823    1.0974   -1.1005 H   0  0  0  0  0
    2.2522    1.9165    0.2740 H   0  0  0  0  0
    6.3385    2.4439    1.0951 H   0  0  0  0  0
    6.0958    4.2994   -0.8668 H   0  0  0  0  0
    7.5800    0.5128    1.8367 H   0  0  0  0  0
    8.5722   -0.4142    0.6874 H   0  0  0  0  0
    6.7961   -0.4393    0.5490 H   0  0  0  0  0
    7.9841    1.4611   -4.2301 H   0  0  0  0  0
    9.4237    1.1766   -6.2240 H   0  0  0  0  0
   11.7968    1.9031   -6.1588 H   0  0  0  0  0
   12.7270    2.9221   -4.0956 H   0  0  0  0  0
   11.2935    3.2187   -2.0990 H   0  0  0  0  0
    6.6609    5.1989   -5.4214 H   0  0  0  0  0
    7.7206    6.2859   -4.5465 H   0  0  0  0  0
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    2.2541    6.6236   -4.4689 H   0  0  0  0  0
    4.2166    5.3014   -5.1786 H   0  0  0  0  0
    7.6074    7.8061    1.8882 H   0  0  0  0  0
    8.5691    9.1616    3.7230 H   0  0  0  0  0
   10.1010    8.1161    5.3726 H   0  0  0  0  0
   10.6730    5.7084    5.1829 H   0  0  0  0  0
    9.7168    4.3446    3.3516 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
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  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
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 37 66  1  0  0  0
M  END

>  <Chemical Name>
BDBM50059399

>  <PubChem CID>
53795186

>  <Formula>
C32H29NO4

>  <Molecular Weight>
491.587000

>  <IUPAC Name>
5-O-benzyl 3-O-propyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCOC(=O)C1C(C(=C(N=C1C)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C#CC4=CC=CC=C4

>  <Isomeric SMILES>
CCCOC(=O)C1C(C(=C(N=C1C)C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C#CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C32H29NO4/c1-3-21-36-31(34)28-23(2)33-30(26-17-11-6-12-18-26)29(27(28)20-19-24-13-7-4-8-14-24)32(35)37-22-25-15-9-5-10-16-25/h4-18,27-28H,3,21-22H2,1-2H3

>  <InChI Key>
FEOSNNOOLPCQIR-UHFFFAOYSA-N

