
 CHEMBL1923293

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.2984    4.0785    3.4839 C   0  0  0  0  0
    3.1551    3.0596    2.9841 O   0  0  0  0  0
    3.8333    3.3302    1.8264 C   0  0  0  0  0
    3.8070    4.5120    1.0833 C   0  0  0  0  0
    4.5557    4.6399   -0.0858 C   0  0  0  0  0
    5.3486    3.5812   -0.5268 C   0  0  0  0  0
    5.4009    2.3872    0.2043 C   0  0  0  0  0
    4.6338    2.2738    1.3763 C   0  0  0  0  0
    6.2675    1.2333   -0.2553 C   0  0  0  0  0
    7.6928    1.5822   -0.3807 N   0  0  0  0  0
    8.3097    1.9731    0.9043 C   0  0  0  0  0
    8.4058    0.8529    1.9603 C   0  0  0  0  0
    9.0367   -0.3811    1.4346 N   0  0  0  0  0
    8.6115   -0.7720    0.0684 C   0  0  0  0  0
    8.4700    0.4346   -0.8934 C   0  0  0  0  0
    9.2644   -1.4280    2.3547 C   0  0  0  0  0
    9.0919   -1.2660    3.7441 C   0  0  0  0  0
    9.3482   -2.2987    4.6539 C   0  0  0  0  0
    9.8243   -3.5263    4.2043 C   0  0  0  0  0
   10.0033   -3.7281    2.8449 C   0  0  0  0  0
    9.7369   -2.6893    1.9403 C   0  0  0  0  0
   10.1376   -4.5669    5.0383 O   0  0  0  0  0
   10.2764   -4.1170    6.3910 C   0  0  0  0  0
    9.1177   -3.2110    6.7735 C   0  0  0  0  0
    9.1212   -2.0194    5.9791 O   0  0  0  0  0
    3.0680    5.5649    1.4623 F   0  0  0  0  0
    1.8166    3.6927    4.3878 H   0  0  0  0  0
    1.5071    4.3186    2.7665 H   0  0  0  0  0
    2.8689    4.9684    3.7682 H   0  0  0  0  0
    4.5196    5.5701   -0.6442 H   0  0  0  0  0
    5.9407    3.6903   -1.4337 H   0  0  0  0  0
    4.6577    1.3531    1.9566 H   0  0  0  0  0
    5.8844    0.9271   -1.2381 H   0  0  0  0  0
    6.1135    0.3735    0.4072 H   0  0  0  0  0
    7.7928    2.8373    1.3376 H   0  0  0  0  0
    9.3253    2.3345    0.6910 H   0  0  0  0  0
    9.0072    1.2607    2.7816 H   0  0  0  0  0
    7.4048    0.6244    2.3465 H   0  0  0  0  0
    9.3511   -1.4320   -0.3959 H   0  0  0  0  0
    7.6605   -1.3159    0.1221 H   0  0  0  0  0
    9.4772    0.7966   -1.1415 H   0  0  0  0  0
    8.0455    0.0918   -1.8453 H   0  0  0  0  0
    8.7396   -0.3318    4.1675 H   0  0  0  0  0
   10.3749   -4.6816    2.4809 H   0  0  0  0  0
    9.9410   -2.8989    0.8956 H   0  0  0  0  0
   10.2948   -5.0014    7.0353 H   0  0  0  0  0
   11.2397   -3.6012    6.4908 H   0  0  0  0  0
    9.2032   -2.9098    7.8223 H   0  0  0  0  0
    8.1526   -3.7153    6.6400 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
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  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
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 13 14  1  0  0  0
 13 16  1  0  0  0
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 14 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1923293

>  <PubChem CID>
56926585

>  <Formula>
C20H23FN2O3

>  <Molecular Weight>
358.413000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=CC(=C1)CN2CCN(CC2)C3=CC4=C(C=C3)OCCO4)F

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)CN2CCN(CC2)C3=CC4=C(C=C3)OCCO4)F

>  <InChI Std. ID>
InChI=1S/C20H23FN2O3/c1-24-19-12-15(2-4-17(19)21)14-22-6-8-23(9-7-22)16-3-5-18-20(13-16)26-11-10-25-18/h2-5,12-13H,6-11,14H2,1H3

>  <InChI Key>
OSBMHRHGAFUBCG-UHFFFAOYSA-N

