
 CHEMBL2153560

 52 54  0  0  0  0  0  0  0  0999 V2000
    8.0418   -2.4572   -4.1131 C   0  0  0  0  0
    6.7238   -2.1313   -4.5219 O   0  0  0  0  0
    5.7502   -1.9475   -3.5747 C   0  0  0  0  0
    5.8532   -1.9977   -2.1704 C   0  0  0  0  0
    4.7063   -1.7289   -1.3780 C   0  0  0  0  0
    3.4753   -1.4784   -1.9983 C   0  0  0  0  0
    3.3742   -1.4614   -3.3860 C   0  0  0  0  0
    4.5057   -1.6834   -4.1631 C   0  0  0  0  0
    4.8741   -1.6868   -0.0158 O   0  0  0  0  0
    3.7191   -1.5462    0.8014 C   0  0  0  0  0
    7.0916   -2.2498   -1.6237 O   0  0  0  0  0
    7.1012   -3.1377   -0.5003 C   0  0  0  0  0
    8.4106   -3.9433   -0.4996 C   0  0  0  0  0
    8.6531   -4.7315    0.7203 N   0  0  0  0  0
    7.6526   -5.7878    0.9039 C   0  0  0  0  0
    7.8990   -6.6689    2.1404 C   0  0  0  0  0
    9.2091   -7.4437    2.0484 C   0  0  0  0  0
    9.4129   -8.2181    3.2360 O   0  0  0  0  0
    8.2927   -8.9403    3.5722 C   0  0  0  0  0
    7.0257   -8.6286    3.0665 C   0  0  0  0  0
    6.7841   -7.5781    2.2220 O   0  0  0  0  0
    5.9221   -9.4102    3.4024 C   0  0  0  0  0
    6.0727  -10.4898    4.2693 C   0  0  0  0  0
    7.3315  -10.7921    4.7983 C   0  0  0  0  0
    8.4480  -10.0266    4.4446 C   0  0  0  0  0
    9.7070  -10.2528    4.9432 O   0  0  0  0  0
   10.0402  -11.6199    5.1479 C   0  0  0  0  0
    8.6487   -2.5666   -5.0175 H   0  0  0  0  0
    8.0665   -3.4185   -3.5925 H   0  0  0  0  0
    8.4891   -1.6524   -3.5220 H   0  0  0  0  0
    2.5748   -1.2739   -1.4287 H   0  0  0  0  0
    2.4190   -1.2589   -3.8631 H   0  0  0  0  0
    4.4233   -1.6499   -5.2469 H   0  0  0  0  0
    4.0419   -1.6033    1.8458 H   0  0  0  0  0
    3.0093   -2.3624    0.6294 H   0  0  0  0  0
    3.2484   -0.5692    0.6529 H   0  0  0  0  0
    6.2524   -3.8306   -0.5383 H   0  0  0  0  0
    7.0620   -2.5409    0.4171 H   0  0  0  0  0
    9.2513   -3.2487   -0.6240 H   0  0  0  0  0
    8.4482   -4.5936   -1.3822 H   0  0  0  0  0
    8.6417   -4.1048    1.5267 H   0  0  0  0  0
    7.6155   -6.4293    0.0139 H   0  0  0  0  0
    6.6518   -5.3516    1.0088 H   0  0  0  0  0
    7.8829   -6.0477    3.0470 H   0  0  0  0  0
   10.0632   -6.7652    1.9580 H   0  0  0  0  0
    9.2222   -8.1215    1.1853 H   0  0  0  0  0
    4.9417   -9.1686    2.9966 H   0  0  0  0  0
    5.2095  -11.0895    4.5439 H   0  0  0  0  0
    7.4118  -11.6186    5.4963 H   0  0  0  0  0
   11.1211  -11.6785    5.3072 H   0  0  0  0  0
    9.7976  -12.2283    4.2696 H   0  0  0  0  0
    9.5528  -12.0140    6.0447 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 11  1  0  0  0
  5  6  2  0  0  0
  5  9  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 33  1  0  0  0
  9 10  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2153560

>  <PubChem CID>
10764133

>  <Formula>
C20H25NO6

>  <Molecular Weight>
375.421000

>  <IUPAC Name>
2-(2,6-dimethoxyphenoxy)-N-[[(2R)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]ethanamine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=C(O2)C=CC=C3OC

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNC[C@@H]2COC3=C(O2)C=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C20H25NO6/c1-22-15-6-4-7-16(23-2)19(15)25-11-10-21-12-14-13-26-20-17(24-3)8-5-9-18(20)27-14/h4-9,14,21H,10-13H2,1-3H3/t14-/m1/s1

>  <InChI Key>
BPBCIZXGJQIHRC-CQSZACIVSA-N

