
 CHEMBL291082

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.4151   -2.3728    0.8037 C   0  0  0  0  0
   -1.4082   -0.8646    0.7293 C   0  0  0  0  0
   -0.2281   -0.6176   -0.1886 C   0  0  0  0  0
    0.7449   -1.6008    0.1698 O   0  0  0  0  0
    0.0749   -2.7113    0.8032 C   0  0  0  0  0
    0.4429   -4.0252    0.1400 C   0  0  0  0  0
   -0.3778   -5.1588    0.2643 C   0  0  0  0  0
   -0.0245   -6.3709   -0.3368 C   0  0  0  0  0
    1.1652   -6.4672   -1.0531 C   0  0  0  0  0
    2.0091   -5.3670   -1.1652 C   0  0  0  0  0
    1.6512   -4.1566   -0.5656 C   0  0  0  0  0
    1.6395   -8.1033   -1.8721 Br  0  0  0  0  0
   -0.6596   -0.7827   -1.5384 O   0  0  0  0  0
    0.3966   -0.5516   -2.4684 C   0  0  0  0  0
   -0.1367   -0.7265   -3.8895 C   0  0  0  0  0
   -1.3100    0.1959   -4.2378 C   0  0  0  0  0
   -0.9271    1.6469   -4.3353 C   0  0  0  0  0
   -1.0836    2.5067   -3.2522 C   0  0  0  0  0
   -0.7478    3.8166   -3.2655 N   0  0  0  0  0
   -0.2384    4.2982   -4.4192 C   0  0  0  0  0
   -0.0431    3.5304   -5.5547 C   0  0  0  0  0
   -0.3896    2.1831   -5.5081 C   0  0  0  0  0
   -1.9335   -2.7558    1.6883 H   0  0  0  0  0
   -1.9214   -2.7793   -0.0809 H   0  0  0  0  0
   -1.2091   -0.4523    1.7252 H   0  0  0  0  0
   -2.3521   -0.4604    0.3533 H   0  0  0  0  0
    0.1825    0.3885   -0.0504 H   0  0  0  0  0
    0.4453   -2.7438    1.8358 H   0  0  0  0  0
   -1.3069   -5.1123    0.8280 H   0  0  0  0  0
   -0.6830   -7.2297   -0.2384 H   0  0  0  0  0
    2.9445   -5.4361   -1.7135 H   0  0  0  0  0
    2.3249   -3.3063   -0.6574 H   0  0  0  0  0
    1.1992   -1.2789   -2.3032 H   0  0  0  0  0
    0.8087    0.4530   -2.3267 H   0  0  0  0  0
   -0.4890   -1.7603   -3.9978 H   0  0  0  0  0
    0.6840   -0.5873   -4.6032 H   0  0  0  0  0
   -2.1274    0.0726   -3.5169 H   0  0  0  0  0
   -1.7274   -0.1161   -5.2041 H   0  0  0  0  0
   -1.4928    2.1525   -2.3091 H   0  0  0  0  0
    0.0168    5.3538   -4.4070 H   0  0  0  0  0
    0.3677    3.9713   -6.4559 H   0  0  0  0  0
   -0.2452    1.5595   -6.3868 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
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 13 14  1  0  0  0
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 16 17  1  0  0  0
 16 37  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
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 19 20  2  0  0  0
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 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL291082

>  <PubChem CID>
44283766

>  <Formula>
C18H20BrNO2

>  <Molecular Weight>
362.267000

>  <IUPAC Name>
3-[3-[(2S,5S)-5-(4-bromophenyl)oxolan-2-yl]oxypropyl]pyridine

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(OC1C2=CC=C(C=C2)Br)OCCCC3=CN=CC=C3

>  <Isomeric SMILES>
C1C[C@H](O[C@@H]1C2=CC=C(C=C2)Br)OCCCC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H20BrNO2/c19-16-7-5-15(6-8-16)17-9-10-18(22-17)21-12-2-4-14-3-1-11-20-13-14/h1,3,5-8,11,13,17-18H,2,4,9-10,12H2/t17-,18-/m0/s1

>  <InChI Key>
ANJFORKOAZCMIU-ROUUACIJSA-N

