
 CHEMBL2420779

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.9639    1.9125   -2.9128 C   0  0  0  0  0
    2.5937    0.7404   -2.1792 C   0  0  0  0  0
    4.0234    0.7605   -2.3132 O   0  0  0  0  0
    4.6390    1.1616   -1.1501 C   0  0  0  0  0
    4.6741    2.5495   -0.9247 C   0  0  0  0  0
    5.2496    3.0710    0.2264 C   0  0  0  0  0
    5.8373    2.2078    1.1390 C   0  0  0  0  0
    5.8471    0.8316    0.8884 C   0  0  0  0  0
    5.2429    0.2514   -0.2496 C   0  0  0  0  0
    5.3246   -1.1521   -0.4002 N   0  0  0  0  0
    5.0193   -1.7446   -1.7182 C   0  0  0  0  0
    5.2317   -3.2777   -1.7443 C   0  0  0  0  0
    4.5554   -4.0222   -0.6534 N   0  0  0  0  0
    5.0564   -3.4413    0.6143 C   0  0  0  0  0
    4.8329   -1.9174    0.7708 C   0  0  0  0  0
    3.0865   -3.9209   -0.7042 C   0  0  0  0  0
    2.4443   -4.6586   -1.8478 C   0  0  0  0  0
    2.2459   -6.0339   -1.7874 C   0  0  0  0  0
    1.6073   -6.7520   -2.7405 N   0  0  0  0  0
    1.1627   -6.0700   -3.8173 C   0  0  0  0  0
    1.3306   -4.7063   -3.9885 C   0  0  0  0  0
    1.9807   -3.9920   -2.9865 C   0  0  0  0  0
    0.8820    1.7763   -2.9987 H   0  0  0  0  0
    2.3907    2.0233   -3.9146 H   0  0  0  0  0
    2.1398    2.8511   -2.3801 H   0  0  0  0  0
    2.2489   -0.1841   -2.6563 H   0  0  0  0  0
    2.2638    0.7012   -1.1331 H   0  0  0  0  0
    4.2539    3.2299   -1.6597 H   0  0  0  0  0
    5.2561    4.1434    0.3986 H   0  0  0  0  0
    6.3101    2.6005    2.0340 H   0  0  0  0  0
    6.3839    0.2049    1.5988 H   0  0  0  0  0
    5.6651   -1.2994   -2.4848 H   0  0  0  0  0
    3.9781   -1.5650   -1.9884 H   0  0  0  0  0
    4.9279   -3.6736   -2.7201 H   0  0  0  0  0
    6.3094   -3.4825   -1.6779 H   0  0  0  0  0
    4.6061   -3.9654    1.4665 H   0  0  0  0  0
    6.1335   -3.6482    0.6843 H   0  0  0  0  0
    3.7666   -1.7090    0.9228 H   0  0  0  0  0
    5.3508   -1.6255    1.6902 H   0  0  0  0  0
    2.7335   -2.8830   -0.7101 H   0  0  0  0  0
    2.6699   -4.3517    0.2175 H   0  0  0  0  0
    2.5907   -6.6129   -0.9347 H   0  0  0  0  0
    0.6498   -6.6684   -4.5636 H   0  0  0  0  0
    0.9573   -4.2108   -4.8772 H   0  0  0  0  0
    2.1137   -2.9193   -3.0940 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  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
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2420779

>  <PubChem CID>
792584

>  <Formula>
C18H23N3O

>  <Molecular Weight>
297.402000

>  <IUPAC Name>
1-(2-ethoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC1=CC=CC=C1N2CCN(CC2)CC3=CN=CC=C3

>  <Isomeric SMILES>
CCOC1=CC=CC=C1N2CCN(CC2)CC3=CN=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H23N3O/c1-2-22-18-8-4-3-7-17(18)21-12-10-20(11-13-21)15-16-6-5-9-19-14-16/h3-9,14H,2,10-13,15H2,1H3

>  <InChI Key>
CNFWITKOFBJCHE-UHFFFAOYSA-N

