
 Pranlukast

 59 63  0  0  0  0  0  0  0  0999 V2000
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    5.3323   -3.3745    0.4660 C   0  0  0  0  0
    6.1081   -3.2625   -0.7318 O   0  0  0  0  0
    7.0930   -4.2107   -0.8400 C   0  0  0  0  0
    8.2540   -3.8227   -1.5045 C   0  0  0  0  0
    9.3243   -4.7164   -1.6325 C   0  0  0  0  0
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    6.9829   -5.5167   -0.3613 C   0  0  0  0  0
   10.4231   -6.9266   -1.2675 C   0  0  0  0  0
   11.3168   -6.5903   -2.0368 O   0  0  0  0  0
   10.4108   -8.0817   -0.5058 N   0  0  0  0  0
   11.3527   -9.1381   -0.5082 C   0  0  0  0  0
   12.5049   -9.1520   -1.2988 C   0  0  0  0  0
   13.3864  -10.2386   -1.2546 C   0  0  0  0  0
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    9.9522  -10.1959    1.1015 O   0  0  0  0  0
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   10.4122  -12.3757    2.0097 C   0  0  0  0  0
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   12.3675  -13.4544    1.2961 O   0  0  0  0  0
    8.4383  -11.1059    2.6674 C   0  0  0  0  0
    7.7909  -12.0343    3.3925 N   0  0  0  0  0
    6.7636  -11.3022    3.8513 N   0  0  0  0  0
    6.7428  -10.0192    3.4704 N   0  0  0  0  0
    7.8148   -9.8800    2.7037 N   0  0  0  0  0
    1.0915   -2.5911    7.4650 H   0  0  0  0  0
    1.5063   -0.3679    6.4466 H   0  0  0  0  0
    2.9735   -0.1586    4.4706 H   0  0  0  0  0
    3.6138   -4.4252    4.5182 H   0  0  0  0  0
    2.1456   -4.6157    6.4938 H   0  0  0  0  0
    5.0626   -2.9445    3.2097 H   0  0  0  0  0
    4.8576   -1.2069    3.2000 H   0  0  0  0  0
    2.7938   -1.4188    1.7951 H   0  0  0  0  0
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  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
Pranlukast

>  <PubChem CID>
4887

>  <Formula>
C27H23N5O4

>  <Molecular Weight>
481.512000

>  <IUPAC Name>
N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)

>  <InChI Key>
NBQKINXMPLXUET-UHFFFAOYSA-N

