
 BDBM50059386

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.6626    1.5621   -3.7541 C   0  0  0  0  0
    3.1538    0.8407   -2.5134 C   0  0  0  0  0
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    4.4484    5.4264    0.5041 C   0  0  0  0  0
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    6.0481    5.1767   -1.2709 N   0  0  0  0  0
    6.0321    3.8845   -1.1715 C   0  0  0  0  0
    7.0084    3.1095   -2.0211 C   0  0  0  0  0
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    6.0005    8.2694   -0.3797 C   0  0  0  0  0
    5.9372    9.6172   -0.7399 C   0  0  0  0  0
    4.9735   10.0522   -1.6493 C   0  0  0  0  0
    4.0782    9.1404   -2.2072 C   0  0  0  0  0
    4.1433    7.7914   -1.8533 C   0  0  0  0  0
    3.4735    6.2481    1.2842 C   0  0  0  0  0
    2.8919    7.2359    0.8716 O   0  0  0  0  0
    3.3212    5.7172    2.5232 O   0  0  0  0  0
    2.4925    6.3695    3.5204 C   0  0  0  0  0
    2.5189    5.4233    4.7307 C   0  0  0  0  0
    3.1057    7.7122    3.9316 C   0  0  0  0  0
    1.0393    6.5208    3.0560 C   0  0  0  0  0
    5.4169    3.7890    2.0107 C   0  0  0  0  0
    6.1138    3.6442    2.9646 C   0  0  0  0  0
    6.9675    3.4536    4.0956 C   0  0  0  0  0
    7.6877    4.5296    4.6184 C   0  0  0  0  0
    8.5333    4.3375    5.7128 C   0  0  0  0  0
    8.6589    3.0712    6.2845 C   0  0  0  0  0
    7.9385    1.9960    5.7647 C   0  0  0  0  0
    7.0925    2.1865    4.6705 C   0  0  0  0  0
    1.8803    0.9802   -4.2510 H   0  0  0  0  0
    3.4858    1.7249   -4.4560 H   0  0  0  0  0
    2.2530    2.5461   -3.5080 H   0  0  0  0  0
    3.5381   -0.1463   -2.7915 H   0  0  0  0  0
    2.3408    0.6750   -1.7961 H   0  0  0  0  0
    5.5660    2.2205    0.0707 H   0  0  0  0  0
    3.5761    3.6043    1.1502 H   0  0  0  0  0
    7.2060    2.1279   -1.5836 H   0  0  0  0  0
    7.9524    3.6574   -2.0959 H   0  0  0  0  0
    6.5888    2.9816   -3.0228 H   0  0  0  0  0
    6.7568    7.9380    0.3270 H   0  0  0  0  0
    6.6370   10.3277   -0.3086 H   0  0  0  0  0
    4.9176   11.1028   -1.9216 H   0  0  0  0  0
    3.3220    9.4792   -2.9101 H   0  0  0  0  0
    3.4330    7.0897   -2.2832 H   0  0  0  0  0
    2.1116    4.4410    4.4647 H   0  0  0  0  0
    1.9395    5.8214    5.5706 H   0  0  0  0  0
    3.5467    5.2502    5.0703 H   0  0  0  0  0
    3.1052    8.4297    3.1053 H   0  0  0  0  0
    4.1520    7.5846    4.2325 H   0  0  0  0  0
    2.5573    8.1631    4.7656 H   0  0  0  0  0
    0.9344    7.2733    2.2688 H   0  0  0  0  0
    0.3885    6.8293    3.8814 H   0  0  0  0  0
    0.6611    5.5778    2.6463 H   0  0  0  0  0
    7.5973    5.5191    4.1766 H   0  0  0  0  0
    9.0954    5.1751    6.1179 H   0  0  0  0  0
    9.3189    2.9223    7.1354 H   0  0  0  0  0
    8.0365    1.0094    6.2103 H   0  0  0  0  0
    6.5359    1.3428    4.2706 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  2  3  1  0  0  0
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  6 39  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
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 33 62  1  0  0  0
M  END

>  <Chemical Name>
BDBM50059386

>  <PubChem CID>
53631962

>  <Formula>
C28H29NO4

>  <Molecular Weight>
443.543000

>  <IUPAC Name>
5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1C(C(=C(N=C1C)C2=CC=CC=C2)C(=O)OC(C)(C)C)C#CC3=CC=CC=C3

>  <Isomeric SMILES>
CCOC(=O)C1C(C(=C(N=C1C)C2=CC=CC=C2)C(=O)OC(C)(C)C)C#CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H29NO4/c1-6-32-26(30)23-19(2)29-25(21-15-11-8-12-16-21)24(27(31)33-28(3,4)5)22(23)18-17-20-13-9-7-10-14-20/h7-16,22-23H,6H2,1-5H3

>  <InChI Key>
AABPBNJVYVWAJE-UHFFFAOYSA-N

