
 CHEMBL36558

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.8320    4.4586   -1.8785 C   0  0  0  0  0
    3.2230    3.9331   -2.2175 C   0  0  0  0  0
    3.9620    3.3884   -1.0625 N   0  0  0  0  0
    4.1817    4.4009   -0.0195 C   0  0  0  0  0
    4.9941    3.8492    1.1568 C   0  0  0  0  0
    6.3335    3.2542    0.7121 C   0  0  0  0  0
    6.0675    2.2238   -0.3926 C   0  0  0  0  0
    5.2308    2.8034   -1.5346 C   0  0  0  0  0
    7.3127    4.3590    0.2767 C   0  0  0  0  0
    8.5743    3.7697   -0.0496 O   0  0  0  0  0
    9.5144    4.6853   -0.4909 C   0  0  0  0  0
    9.1598    5.9851   -0.5230 N   0  0  0  0  0
   10.0551    6.8730   -0.9571 C   0  0  0  0  0
    9.6675    8.2065   -1.0006 C   0  0  0  0  0
   10.5212    9.2103   -1.4588 C   0  0  0  0  0
   11.7941    8.8765   -1.8914 C   0  0  0  0  0
   12.2022    7.5430   -1.8559 C   0  0  0  0  0
   11.3509    6.5121   -1.3785 C   0  0  0  0  0
   11.7201    5.1297   -1.3223 C   0  0  0  0  0
   10.7669    4.1963   -0.8703 C   0  0  0  0  0
   11.0803    2.7310   -0.7184 C   0  0  0  0  0
   11.3367    2.0180   -2.0427 C   0  0  0  0  0
   12.4240    2.6463   -2.9129 C   0  0  0  0  0
   13.4516    3.4339   -2.1117 C   0  0  0  0  0
   12.9895    4.7769   -1.8003 N   0  0  0  0  0
    1.2921    4.6989   -2.8001 H   0  0  0  0  0
    1.8787    5.3748   -1.2827 H   0  0  0  0  0
    1.2481    3.7127   -1.3309 H   0  0  0  0  0
    3.7979    4.7305   -2.7067 H   0  0  0  0  0
    3.0915    3.1336   -2.9583 H   0  0  0  0  0
    3.2206    4.7312    0.3900 H   0  0  0  0  0
    4.6747    5.2885   -0.4344 H   0  0  0  0  0
    5.1566    4.6428    1.8958 H   0  0  0  0  0
    4.4072    3.0704    1.6617 H   0  0  0  0  0
    6.7882    2.7232    1.5587 H   0  0  0  0  0
    7.0088    1.8265   -0.7895 H   0  0  0  0  0
    5.5315    1.3690    0.0416 H   0  0  0  0  0
    5.8209    3.5455   -2.0864 H   0  0  0  0  0
    5.0134    1.9870   -2.2348 H   0  0  0  0  0
    7.4430    5.0608    1.1107 H   0  0  0  0  0
    6.9202    4.9016   -0.5907 H   0  0  0  0  0
    8.6642    8.4712   -0.6736 H   0  0  0  0  0
   10.1832   10.2428   -1.4837 H   0  0  0  0  0
   12.4668    9.6446   -2.2633 H   0  0  0  0  0
   13.1966    7.3069   -2.2246 H   0  0  0  0  0
   10.2717    2.1953   -0.2079 H   0  0  0  0  0
   11.9348    2.6239   -0.0384 H   0  0  0  0  0
   11.6237    0.9833   -1.8161 H   0  0  0  0  0
   10.4085    1.9556   -2.6240 H   0  0  0  0  0
   12.9272    1.8445   -3.4665 H   0  0  0  0  0
   11.9600    3.2929   -3.6689 H   0  0  0  0  0
   14.3498    3.5455   -2.7312 H   0  0  0  0  0
   13.7740    2.9060   -1.2078 H   0  0  0  0  0
   13.7200    5.3754   -1.4228 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 20  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL36558

>  <PubChem CID>
9881054

>  <Formula>
C21H29N3O

>  <Molecular Weight>
339.483000

>  <IUPAC Name>
6-[(1-ethylpiperidin-4-yl)methoxy]-2,3,4,5-tetrahydro-1H-azepino[3,2-c]quinoline

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCC(CC1)COC2=NC3=CC=CC=C3C4=C2CCCCN4

>  <Isomeric SMILES>
CCN1CCC(CC1)COC2=NC3=CC=CC=C3C4=C2CCCCN4

>  <InChI Std. ID>
InChI=1S/C21H29N3O/c1-2-24-13-10-16(11-14-24)15-25-21-18-8-5-6-12-22-20(18)17-7-3-4-9-19(17)23-21/h3-4,7,9,16,22H,2,5-6,8,10-15H2,1H3

>  <InChI Key>
AMRCESOKVVHRSH-UHFFFAOYSA-N

