
 BRN 0563047

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.7125    1.4262   -0.9304 C   0  0  0  0  0
   -0.6665    1.5726   -1.6102 C   0  0  0  0  0
   -0.9071    0.4935   -2.5955 N   0  0  0  0  0
   -0.5944   -0.8641   -2.0958 C   0  0  0  0  0
    0.7926   -0.9091   -1.4083 C   0  0  0  0  0
    0.9893    0.0988   -0.3333 N   0  0  0  0  0
    0.1131   -0.2086    0.8147 C   0  0  0  0  0
    0.2716    0.7081    2.0129 C   0  0  0  0  0
    1.5386    1.1171    2.4589 C   0  0  0  0  0
    1.6084    1.9186    3.5788 C   0  0  0  0  0
    0.4817    2.3027    4.2675 C   0  0  0  0  0
   -0.7780    1.9091    3.8756 C   0  0  0  0  0
   -0.8803    1.1027    2.7387 C   0  0  0  0  0
    0.7699    3.0836    5.3425 O   0  0  0  0  0
    2.2071    3.1547    5.2459 C   0  0  0  0  0
    2.7471    2.4128    4.1336 O   0  0  0  0  0
   -2.2311    0.5826   -3.0918 C   0  0  0  0  0
   -2.5789    1.6643   -3.9044 C   0  0  0  0  0
   -3.8907    1.8028   -4.3540 C   0  0  0  0  0
   -4.8342    0.8560   -3.9870 C   0  0  0  0  0
   -4.4150   -0.1978   -3.1979 C   0  0  0  0  0
   -3.1470   -0.3524   -2.7556 N   0  0  0  0  0
    1.4908    1.6195   -1.6818 H   0  0  0  0  0
    0.8365    2.2212   -0.1865 H   0  0  0  0  0
   -0.6828    2.5496   -2.1093 H   0  0  0  0  0
   -1.4533    1.5802   -0.8446 H   0  0  0  0  0
   -1.3467   -1.2180   -1.3800 H   0  0  0  0  0
   -0.5840   -1.5668   -2.9387 H   0  0  0  0  0
    0.9705   -1.9157   -1.0099 H   0  0  0  0  0
    1.5695   -0.7520   -2.1684 H   0  0  0  0  0
    0.3395   -1.2213    1.1741 H   0  0  0  0  0
   -0.9417   -0.2141    0.5191 H   0  0  0  0  0
    2.4415    0.8198    1.9345 H   0  0  0  0  0
   -1.6569    2.2106    4.4338 H   0  0  0  0  0
   -1.8671    0.7732    2.4178 H   0  0  0  0  0
    2.4978    4.2061    5.1409 H   0  0  0  0  0
    2.6402    2.7616    6.1727 H   0  0  0  0  0
   -1.8285    2.3916   -4.1952 H   0  0  0  0  0
   -4.1676    2.6428   -4.9833 H   0  0  0  0  0
   -5.8655    0.9322   -4.3107 H   0  0  0  0  0
   -5.1086   -0.9717   -2.8827 H   0  0  0  0  0
  1  6  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 17  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  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
M  END

>  <Chemical Name>
BRN 0563047

>  <PubChem CID>
100984

>  <Formula>
C17H19N3O2

>  <Molecular Weight>
297.358000

>  <IUPAC Name>
1-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=CC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C17H19N3O2/c1-2-6-18-17(3-1)20-9-7-19(8-10-20)12-14-4-5-15-16(11-14)22-13-21-15/h1-6,11H,7-10,12-13H2

>  <InChI Key>
CEGRWSXQLTVGKZ-UHFFFAOYSA-N

