-ISIS-  08251614012D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    0.8542    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.7583    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0042   -0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    0.8542    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0042    5.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0208   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -5.7500    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  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  1  0  0  0  0
 14 20  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  2  0  0  0  0
 17  9  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  2  0  0  0  0
 20 17  2  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 12  1  0  0  0  0
 24 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  2  0  0  0  0
 28 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 30  1  0  0  0  0
  2  6  2  0  0  0  0
 26 28  2  0  0  0  0
  8 14  2  0  0  0  0
M  CHG  2   7   1  15  -1
M  END
>  <ID> (STK404329)
STK404329

>  <Rotatable_Bonds> (STK404329)
6

>  <logP> (STK404329)
3.23

>  <PSA> (STK404329)
110.89

>  <H_Donors> (STK404329)
0

>  <H_Acceptors> (STK404329)
7

>  <Number_of_rings> (STK404329)
3

>  <NAME> (STK404329)
dimethyl 4-(4-chloro-3-nitrophenyl)-1-(4-ethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

>  <Mol_Weight> (STK404329)
472.88

>  <Mol_Formula> (STK404329)
C23H21ClN2O7

>  <Smiles> (STK404329)
CCOc1ccc(cc1)N1C=C(C(=O)OC)C(C(=C1)C(=O)OC)c1ccc(c(c1)[N+](=O)[O-])Cl

$$$$