
 CHEMBL357517

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.9397    1.0038   -0.7097 C   0  0  0  0  0
   -0.5989    1.1013   -0.8346 C   0  0  0  0  0
   -1.1941   -0.2096   -1.1211 N   0  0  0  0  0
   -0.7108   -1.3354   -0.3117 C   0  0  0  0  0
    0.8319   -1.3282   -0.2037 C   0  0  0  0  0
    1.4383   -0.0424    0.2184 N   0  0  0  0  0
    1.1513    0.3095    1.6167 C   0  0  0  0  0
    1.8736   -0.5861    2.6440 C   0  0  0  0  0
    3.4075   -0.6015    2.4100 C   0  0  0  0  0
    4.0460   -1.2552    3.5736 C   0  0  0  0  0
    3.5357   -1.4255    4.8386 C   0  0  0  0  0
    4.5286   -2.1182    5.5675 C   0  0  0  0  0
    5.5760   -2.3114    4.6914 C   0  0  0  0  0
    5.2871   -1.7848    3.4673 O   0  0  0  0  0
    2.2189   -0.9292    5.1729 C   0  0  0  0  0
    1.7244   -1.0784    6.2871 O   0  0  0  0  0
    1.5165   -0.1183    4.0828 C   0  0  0  0  0
   -2.5827   -0.1796   -1.2716 C   0  0  0  0  0
   -3.2786   -1.3207   -1.1159 N   0  0  0  0  0
   -4.6139   -1.2733   -1.2836 C   0  0  0  0  0
   -5.2974   -0.1292   -1.5996 C   0  0  0  0  0
   -4.5168    0.9872   -1.7401 C   0  0  0  0  0
   -3.1795    0.9856   -1.5826 N   0  0  0  0  0
    1.3573    0.7941   -1.7039 H   0  0  0  0  0
    1.3468    1.9820   -0.4247 H   0  0  0  0  0
   -0.8145    1.8090   -1.6449 H   0  0  0  0  0
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   -1.1479   -1.2980    0.6946 H   0  0  0  0  0
   -0.9994   -2.2909   -0.7683 H   0  0  0  0  0
    1.1564   -2.1440    0.4507 H   0  0  0  0  0
    1.2457   -1.5777   -1.1905 H   0  0  0  0  0
    0.0744    0.3011    1.8223 H   0  0  0  0  0
    1.4867    1.3409    1.7919 H   0  0  0  0  0
    1.5065   -1.6176    2.5519 H   0  0  0  0  0
    3.7918    0.4207    2.3149 H   0  0  0  0  0
    3.6517   -1.1432    1.4900 H   0  0  0  0  0
    4.4872   -2.4335    6.6014 H   0  0  0  0  0
    6.5464   -2.7807    4.7768 H   0  0  0  0  0
    0.4348   -0.2114    4.2375 H   0  0  0  0  0
    1.7918    0.9338    4.2234 H   0  0  0  0  0
   -5.1295   -2.2197   -1.1511 H   0  0  0  0  0
   -6.3691   -0.1101   -1.7307 H   0  0  0  0  0
   -4.9507    1.9496   -1.9925 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL357517

>  <PubChem CID>
10710246

>  <Formula>
C17H20N4O2

>  <Molecular Weight>
312.373000

>  <IUPAC Name>
6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-6,7-dihydro-5H-1-benzofuran-4-one

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2CC3=C(C=CO3)C(=O)C2)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CC2CC3=C(C=CO3)C(=O)C2)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C17H20N4O2/c22-15-10-13(11-16-14(15)2-9-23-16)12-20-5-7-21(8-6-20)17-18-3-1-4-19-17/h1-4,9,13H,5-8,10-12H2

>  <InChI Key>
FLXRQZHNCDCQLM-UHFFFAOYSA-N

