
 CHEMBL3342856

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8553    1.7388    2.7866 C   0  0  0  0  0
    3.1264    1.2007    1.5009 O   0  0  0  0  0
    3.2969    2.0568    0.4383 C   0  0  0  0  0
    3.2104    3.4545    0.6095 C   0  0  0  0  0
    3.3575    4.3269   -0.4647 C   0  0  0  0  0
    3.5736    3.8131   -1.7282 C   0  0  0  0  0
    3.6552    2.4288   -1.9122 C   0  0  0  0  0
    3.5555    1.4938   -0.8491 C   0  0  0  0  0
    3.6804    0.0935   -1.1195 N   0  0  0  0  0
    4.1126   -0.7686    0.0111 C   0  0  0  0  0
    4.4817   -2.2255   -0.3673 C   0  0  0  0  0
    5.2662   -2.3975   -1.6089 N   0  0  0  0  0
    4.4539   -1.7705   -2.6691 C   0  0  0  0  0
    4.1776   -0.2696   -2.4674 C   0  0  0  0  0
    6.6012   -1.7859   -1.4537 C   0  0  0  0  0
    7.5125   -1.8663   -2.6822 C   0  0  0  0  0
    7.8578   -3.2674   -3.1144 C   0  0  0  0  0
    9.0487   -3.0815   -3.8857 O   0  0  0  0  0
    9.7052   -1.9474   -3.2912 C   0  0  0  0  0
    8.7955   -1.2939   -2.3878 O   0  0  0  0  0
   10.1119   -0.9669   -4.3896 C   0  0  0  0  0
   11.2468   -1.5330   -5.2359 C   0  0  0  0  0
   12.4036   -1.9041   -4.4161 N   0  0  0  0  0
   12.0265   -2.9087   -3.4184 C   0  0  0  0  0
   10.9251   -2.4034   -2.4943 C   0  0  0  0  0
    2.7676    0.9018    3.4854 H   0  0  0  0  0
    1.9036    2.2796    2.7960 H   0  0  0  0  0
    3.6794    2.3712    3.1338 H   0  0  0  0  0
    3.0228    3.9007    1.5792 H   0  0  0  0  0
    3.2907    5.4003   -0.3118 H   0  0  0  0  0
    3.6789    4.4802   -2.5803 H   0  0  0  0  0
    3.8129    2.1096   -2.9363 H   0  0  0  0  0
    3.2922   -0.8711    0.7277 H   0  0  0  0  0
    4.9782   -0.3173    0.5129 H   0  0  0  0  0
    5.0081   -2.6950    0.4742 H   0  0  0  0  0
    3.5516   -2.8022   -0.4719 H   0  0  0  0  0
    4.9213   -1.9292   -3.6480 H   0  0  0  0  0
    3.4944   -2.3017   -2.7325 H   0  0  0  0  0
    5.1064    0.2744   -2.6846 H   0  0  0  0  0
    3.4293    0.0130   -3.2178 H   0  0  0  0  0
    7.1178   -2.2865   -0.6225 H   0  0  0  0  0
    6.5454   -0.7338   -1.1491 H   0  0  0  0  0
    7.1010   -1.2893   -3.5196 H   0  0  0  0  0
    8.1007   -3.9204   -2.2698 H   0  0  0  0  0
    7.0818   -3.7378   -3.7246 H   0  0  0  0  0
    9.2549   -0.7469   -5.0376 H   0  0  0  0  0
   10.4162   -0.0101   -3.9444 H   0  0  0  0  0
   10.9045   -2.4013   -5.8121 H   0  0  0  0  0
   11.5629   -0.7818   -5.9680 H   0  0  0  0  0
   12.7644   -1.0749   -3.9432 H   0  0  0  0  0
   12.9115   -3.1600   -2.8227 H   0  0  0  0  0
   11.7175   -3.8345   -3.9190 H   0  0  0  0  0
   10.6445   -3.2017   -1.7958 H   0  0  0  0  0
   11.3016   -1.5747   -1.8797 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 25  1  0  0  0
 19 20  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
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342856

>  <PubChem CID>
118716703

>  <Formula>
C19H29N3O3

>  <Molecular Weight>
347.459000

>  <IUPAC Name>
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCNCC4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3COC4(O3)CCNCC4

>  <InChI Std. ID>
InChI=1S/C19H29N3O3/c1-23-18-5-3-2-4-17(18)22-12-10-21(11-13-22)14-16-15-24-19(25-16)6-8-20-9-7-19/h2-5,16,20H,6-15H2,1H3

>  <InChI Key>
BQGYIRQTWGRQRL-UHFFFAOYSA-N

