
 CHEMBL37547

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.2771   -3.5228    2.0776 C   0  0  0  0  0
    0.3970   -2.0196    2.0427 C   0  0  0  0  0
    0.4878   -1.7535    0.5525 C   0  0  0  0  0
    1.2109   -2.8541   -0.0063 O   0  0  0  0  0
    1.1943   -3.9446    0.9348 C   0  0  0  0  0
    0.7889   -5.2588    0.3020 C   0  0  0  0  0
    0.3979   -5.3460   -1.0426 C   0  0  0  0  0
    0.0234   -6.5703   -1.6023 C   0  0  0  0  0
    0.0409   -7.7218   -0.8202 C   0  0  0  0  0
    0.4335   -7.6611    0.5141 C   0  0  0  0  0
    0.8082   -6.4356    1.0708 C   0  0  0  0  0
   -0.4689   -9.3780   -1.5744 Br  0  0  0  0  0
   -0.8326   -1.6894    0.0163 O   0  0  0  0  0
   -0.8268   -1.2971   -1.3543 C   0  0  0  0  0
   -2.2616   -1.2094   -1.8626 C   0  0  0  0  0
   -2.9734   -2.5643   -1.8195 C   0  0  0  0  0
   -4.3549   -2.4771   -2.4107 C   0  0  0  0  0
   -4.5764   -2.7141   -3.7641 C   0  0  0  0  0
   -5.7856   -2.6278   -4.3640 N   0  0  0  0  0
   -6.8274   -2.2873   -3.5770 C   0  0  0  0  0
   -6.7161   -2.0253   -2.2216 C   0  0  0  0  0
   -5.4583   -2.1200   -1.6326 C   0  0  0  0  0
    0.5719   -3.9553    3.0393 H   0  0  0  0  0
   -0.7627   -3.8172    1.8845 H   0  0  0  0  0
    1.3276   -1.7195    2.5371 H   0  0  0  0  0
   -0.4447   -1.5201    2.5296 H   0  0  0  0  0
    1.0186   -0.8161    0.3532 H   0  0  0  0  0
    2.2262   -4.0422    1.2969 H   0  0  0  0  0
    0.3815   -4.4563   -1.6680 H   0  0  0  0  0
   -0.2781   -6.6119   -2.6455 H   0  0  0  0  0
    0.4516   -8.5575    1.1281 H   0  0  0  0  0
    1.1156   -6.4049    2.1142 H   0  0  0  0  0
   -0.2601   -2.0191   -1.9526 H   0  0  0  0  0
   -0.3521   -0.3142   -1.4490 H   0  0  0  0  0
   -2.2510   -0.8220   -2.8884 H   0  0  0  0  0
   -2.8195   -0.4905   -1.2494 H   0  0  0  0  0
   -3.0439   -2.9307   -0.7876 H   0  0  0  0  0
   -2.3904   -3.3156   -2.3678 H   0  0  0  0  0
   -3.7612   -2.9861   -4.4295 H   0  0  0  0  0
   -7.7877   -2.2259   -4.0812 H   0  0  0  0  0
   -7.5876   -1.7526   -1.6379 H   0  0  0  0  0
   -5.3426   -1.9141   -0.5716 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
 11 32  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL37547

>  <PubChem CID>
44283767

>  <Formula>
C18H20BrNO2

>  <Molecular Weight>
362.267000

>  <IUPAC Name>
3-[3-[(2S,5R)-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+/m1/s1

>  <InChI Key>
ANJFORKOAZCMIU-MSOLQXFVSA-N

