
 CHEMBL214986

 50 51  0  0  0  0  0  0  0  0999 V2000
    1.2203    0.9875    2.8709 C   0  0  0  0  0
    2.3777    0.7670    2.1520 O   0  0  0  0  0
    3.1075    1.7160    1.5054 C   0  0  0  0  0
    4.3016    1.3517    0.8172 C   0  0  0  0  0
    5.0575    2.3439    0.1628 C   0  0  0  0  0
    4.6190    3.6832    0.1779 C   0  0  0  0  0
    3.4502    4.0337    0.8454 C   0  0  0  0  0
    2.7004    3.0666    1.5066 C   0  0  0  0  0
    6.1952    1.9629   -0.4826 O   0  0  0  0  0
    7.2474    2.7748   -0.8669 C   0  0  0  0  0
    4.7725    0.0712    0.7599 O   0  0  0  0  0
    4.2191   -1.0571    1.3339 C   0  0  0  0  0
    5.0773   -2.2786    1.0111 C   0  0  0  0  0
    6.4396   -2.1048    1.5283 N   0  0  0  0  0
    7.2598   -3.2863    1.2348 C   0  0  0  0  0
    8.7009   -3.0795    1.7148 C   0  0  0  0  0
    9.3929   -1.8844    1.0244 C   0  0  0  0  0
   10.7151   -1.8216    1.4436 O   0  0  0  0  0
   11.4569   -2.9532    1.5532 C   0  0  0  0  0
   12.8491   -2.8934    1.6627 C   0  0  0  0  0
   13.5900   -4.0779    1.7551 C   0  0  0  0  0
   12.9391   -5.3188    1.7391 C   0  0  0  0  0
   11.5440   -5.3802    1.6387 C   0  0  0  0  0
   10.8023   -4.1983    1.5555 C   0  0  0  0  0
    9.4476   -4.2275    1.4760 O   0  0  0  0  0
   -1.4270   -0.8151   -2.1012 Cl  0  0  0  0  0
    0.8647    0.0221    3.2856 H   0  0  0  0  0
    0.4284    1.4002    2.2104 H   0  0  0  0  0
    1.4188    1.6806    3.7162 H   0  0  0  0  0
    5.1647    4.4622   -0.3330 H   0  0  0  0  0
    3.1212    5.0651    0.8492 H   0  0  0  0  0
    1.7991    3.3776    2.0165 H   0  0  0  0  0
    8.1918    2.3242   -0.4985 H   0  0  0  0  0
    7.1979    3.7952   -0.4398 H   0  0  0  0  0
    7.2897    2.8294   -1.9740 H   0  0  0  0  0
    3.2009   -1.2304    0.9225 H   0  0  0  0  0
    4.1687   -0.9366    2.4382 H   0  0  0  0  0
    5.1061   -2.4124   -0.0933 H   0  0  0  0  0
    4.6036   -3.1765    1.4687 H   0  0  0  0  0
    6.3963   -1.9783    2.5674 H   0  0  0  0  0
    7.2715   -3.4824    0.1391 H   0  0  0  0  0
    6.8347   -4.1775    1.7498 H   0  0  0  0  0
    8.6993   -2.8869    2.8116 H   0  0  0  0  0
    8.8817   -0.9225    1.2395 H   0  0  0  0  0
    9.3792   -2.0534   -0.0752 H   0  0  0  0  0
   13.3549   -1.9363    1.6673 H   0  0  0  0  0
   14.6685   -4.0351    1.8353 H   0  0  0  0  0
   13.5160   -6.2319    1.8085 H   0  0  0  0  0
   11.0428   -6.3398    1.6346 H   0  0  0  0  0
   -0.6672   -1.4323   -3.0677 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  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 25  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 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL214986

>  <PubChem CID>
49797185

>  <Formula>
C19H24ClNO5

>  <Molecular Weight>
381.853000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2.Cl

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNC[C@@H]2COC3=CC=CC=C3O2.Cl

>  <InChI Std. ID>
InChI=1S/C19H23NO5.ClH/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14;/h3-9,14,20H,10-13H2,1-2H3;1H/t14-;/m1./s1

>  <InChI Key>
KAHMEWANVDFFCQ-PFEQFJNWSA-N

