-ISIS-  08251614012D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.1958    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    0.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2083    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    1.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    0.0167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2667   -1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375    1.6958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3083   -0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417   -2.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -1.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 16  9  2  0  0  0  0
 17  8  2  0  0  0  0
 18 11  1  0  0  0  0
 19 10  1  0  0  0  0
 20  9  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 15  1  0  0  0  0
 25 22  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
  2  6  2  0  0  0  0
 11 10  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
>  <ID> (STK070238)
STK070238

>  <Rotatable_Bonds> (STK070238)
7

>  <logP> (STK070238)
2.348

>  <PSA> (STK070238)
85.3

>  <H_Donors> (STK070238)
1

>  <H_Acceptors> (STK070238)
6

>  <Number_of_rings> (STK070238)
3

>  <NAME> (STK070238)
dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-cyclopentyl-1,4-dihydropyridine-3,5-dicarboxylate

>  <Mol_Weight> (STK070238)
421.88

>  <Mol_Formula> (STK070238)
C21H24ClNO6

>  <Smiles> (STK070238)
COC(=O)C1=CN(C=C(C1c1cc(Cl)c(c(c1)OC)O)C(=O)OC)C1CCCC1

$$$$