
 CHEMBL1923416

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.8205    0.9699   -0.5217 C   0  0  0  0  0
   -0.7276    1.0506   -0.5558 C   0  0  0  0  0
   -1.3735   -0.2472   -0.8747 N   0  0  0  0  0
   -0.7509   -1.4334   -0.2427 C   0  0  0  0  0
    0.7893   -1.3892   -0.2782 C   0  0  0  0  0
    1.3925   -0.1496    0.2586 N   0  0  0  0  0
    1.1507    0.0410    1.7004 C   0  0  0  0  0
    1.7340   -1.0525    2.5615 C   0  0  0  0  0
    0.9269   -1.7870    3.4275 C   0  0  0  0  0
    1.3682   -2.7969    4.2088 N   0  0  0  0  0
    2.6829   -3.0855    4.1283 C   0  0  0  0  0
    3.5767   -2.4115    3.3145 C   0  0  0  0  0
    3.0941   -1.3749    2.5216 C   0  0  0  0  0
    3.1428   -4.0932    4.8833 F   0  0  0  0  0
   -2.7875   -0.2255   -0.9189 C   0  0  0  0  0
   -3.5801   -1.2893   -0.4466 C   0  0  0  0  0
   -4.9777   -1.2426   -0.4732 C   0  0  0  0  0
   -5.6330   -0.1467   -1.0275 C   0  0  0  0  0
   -4.8860    0.9095   -1.5268 C   0  0  0  0  0
   -3.4849    0.8624   -1.4806 C   0  0  0  0  0
   -6.9965   -0.0433   -1.1088 O   0  0  0  0  0
   -7.6309   -1.3066   -0.8762 C   0  0  0  0  0
   -7.0116   -2.0097    0.3204 C   0  0  0  0  0
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    0.0836    0.1513    1.9243 H   0  0  0  0  0
    1.6229    0.9795    2.0205 H   0  0  0  0  0
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    4.6201   -2.6987    3.2984 H   0  0  0  0  0
    3.7674   -0.8340    1.8599 H   0  0  0  0  0
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   -8.6932   -1.1157   -0.6934 H   0  0  0  0  0
   -7.5436   -1.9126   -1.7862 H   0  0  0  0  0
   -7.5323   -2.9514    0.5188 H   0  0  0  0  0
   -7.0682   -1.3908    1.2250 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
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  3 15  1  0  0  0
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  5 32  1  0  0  0
  6  7  1  0  0  0
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  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1923416

>  <PubChem CID>
56926587

>  <Formula>
C18H20FN3O2

>  <Molecular Weight>
329.375000

>  <IUPAC Name>
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(6-fluoropyridin-3-yl)methyl]piperazine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2=CN=C(C=C2)F)C3=CC4=C(C=C3)OCCO4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CN=C(C=C2)F)C3=CC4=C(C=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C18H20FN3O2/c19-18-4-1-14(12-20-18)13-21-5-7-22(8-6-21)15-2-3-16-17(11-15)24-10-9-23-16/h1-4,11-12H,5-10,13H2

>  <InChI Key>
NAIGOHVHPOGNLZ-UHFFFAOYSA-N

