
 BDBM85775

 58 60  0  0  0  0  0  0  0  0999 V2000
    3.3730    1.2206   -3.8444 C   0  0  0  0  0
    3.0491    2.6591   -3.4877 C   0  0  0  0  0
    4.1785    3.2585   -2.8347 O   0  0  0  0  0
    4.2491    3.1083   -1.4831 C   0  0  0  0  0
    3.4234    2.5039   -0.8114 O   0  0  0  0  0
    5.5480    3.6704   -0.9389 C   0  0  0  0  0
    5.4110    4.0655    0.5453 C   0  0  0  0  0
    4.6681    5.3899    0.6268 C   0  0  0  0  0
    4.8195    6.3006   -0.3607 C   0  0  0  0  0
    5.6581    6.0962   -1.4377 N   0  0  0  0  0
    6.0325    4.8821   -1.7060 C   0  0  0  0  0
    7.0022    4.6663   -2.8411 C   0  0  0  0  0
    4.2171    7.6475   -0.3108 C   0  0  0  0  0
    4.9244    8.7087    0.2691 C   0  0  0  0  0
    4.3660    9.9875    0.3111 C   0  0  0  0  0
    3.0985   10.2131   -0.2249 C   0  0  0  0  0
    2.3918    9.1648   -0.8130 C   0  0  0  0  0
    2.9529    7.8873   -0.8655 C   0  0  0  0  0
    3.8462    5.5646    1.8537 C   0  0  0  0  0
    4.1729    5.1001    2.9373 O   0  0  0  0  0
    2.6844    6.2047    1.5949 O   0  0  0  0  0
    1.8339    6.4589    2.7216 C   0  0  0  0  0
    0.7898    5.3656    2.8251 C   0  0  0  0  0
    6.7297    4.1511    1.3147 C   0  0  0  0  0
    7.8742    3.4893    1.0708 C   0  0  0  0  0
    9.1040    3.6350    1.8707 C   0  0  0  0  0
    9.0935    3.9856    3.2280 C   0  0  0  0  0
   10.2873    4.1014    3.9455 C   0  0  0  0  0
   11.5057    3.8507    3.3197 C   0  0  0  0  0
   11.5308    3.4775    1.9783 C   0  0  0  0  0
   10.3371    3.3663    1.2599 C   0  0  0  0  0
    2.5561    0.7657   -4.4114 H   0  0  0  0  0
    3.5485    0.6242   -2.9435 H   0  0  0  0  0
    4.2897    1.1700   -4.4416 H   0  0  0  0  0
    2.1449    2.7293   -2.8728 H   0  0  0  0  0
    2.8653    3.2336   -4.4015 H   0  0  0  0  0
    6.2739    2.8607   -1.0702 H   0  0  0  0  0
    4.8133    3.3019    1.0622 H   0  0  0  0  0
    6.6280    3.8954   -3.5184 H   0  0  0  0  0
    7.9624    4.3431   -2.4296 H   0  0  0  0  0
    7.1491    5.5928   -3.4030 H   0  0  0  0  0
    5.9192    8.5434    0.6764 H   0  0  0  0  0
    4.9234   10.8076    0.7558 H   0  0  0  0  0
    2.6646   11.2091   -0.1910 H   0  0  0  0  0
    1.4055    9.3414   -1.2336 H   0  0  0  0  0
    2.3966    7.0757   -1.3274 H   0  0  0  0  0
    1.3464    7.4232    2.5456 H   0  0  0  0  0
    2.4040    6.5532    3.6530 H   0  0  0  0  0
    0.2237    5.2865    1.8909 H   0  0  0  0  0
    0.0934    5.5692    3.6433 H   0  0  0  0  0
    1.2604    4.3924    2.9966 H   0  0  0  0  0
    6.6986    4.8247    2.1717 H   0  0  0  0  0
    7.9551    2.7885    0.2461 H   0  0  0  0  0
    8.1581    4.1673    3.7515 H   0  0  0  0  0
   10.2616    4.3844    4.9948 H   0  0  0  0  0
   12.4332    3.9412    3.8785 H   0  0  0  0  0
   12.4795    3.2738    1.4890 H   0  0  0  0  0
   10.3836    3.0762    0.2129 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
BDBM85775

>  <PubChem CID>
91898990

>  <Formula>
C26H27NO4

>  <Molecular Weight>
417.505000

>  <IUPAC Name>
diethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-3,4-dihydropyridine-3,5-dicarboxylate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CCOC(=O)C1C(C(=C(N=C1C)C2=CC=CC=C2)C(=O)OCC)/C=C/C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C26H27NO4/c1-4-30-25(28)22-18(3)27-24(20-14-10-7-11-15-20)23(26(29)31-5-2)21(22)17-16-19-12-8-6-9-13-19/h6-17,21-22H,4-5H2,1-3H3/b17-16+

>  <InChI Key>
VYXYBKWIYQGIEA-WUKNDPDISA-N

