
 CHEMBL215151

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.6504   -0.9774   -0.7083 C   0  0  0  0  0
    1.8639   -0.3850   -0.4254 O   0  0  0  0  0
    2.0551    0.8624    0.0844 C   0  0  0  0  0
    0.9534    1.7002    0.3318 C   0  0  0  0  0
    1.1320    2.9645    0.8630 C   0  0  0  0  0
    2.4032    3.4279    1.1646 C   0  0  0  0  0
    3.5523    2.6368    0.9337 C   0  0  0  0  0
    3.3794    1.3246    0.3818 C   0  0  0  0  0
    4.4817    0.5340    0.1861 O   0  0  0  0  0
    4.4947   -0.7582   -0.3100 C   0  0  0  0  0
    5.9128   -1.3128   -0.4267 C   0  0  0  0  0
    5.8382   -2.6837   -0.9520 N   0  0  0  0  0
    7.1651   -3.2910   -1.1029 C   0  0  0  0  0
    7.0311   -4.7316   -1.6236 C   0  0  0  0  0
    8.4006   -5.4236   -1.7809 C   0  0  0  0  0
    8.2179   -6.6818   -2.3402 O   0  0  0  0  0
    7.3483   -6.8571   -3.3698 C   0  0  0  0  0
    7.3829   -8.0146   -4.1534 C   0  0  0  0  0
    6.4861   -8.1580   -5.2201 C   0  0  0  0  0
    5.5562   -7.1476   -5.4988 C   0  0  0  0  0
    5.5151   -5.9923   -4.7094 C   0  0  0  0  0
    6.4057   -5.8505   -3.6409 C   0  0  0  0  0
    6.3791   -4.7464   -2.8526 O   0  0  0  0  0
    4.9073    3.2147    1.2900 C   0  0  0  0  0
    6.0939    2.8256    0.6234 C   0  0  0  0  0
    7.3266    3.3900    0.9712 C   0  0  0  0  0
    7.4058    4.3428    1.9851 C   0  0  0  0  0
    6.2524    4.7425    2.6534 C   0  0  0  0  0
    5.0159    4.1910    2.3122 C   0  0  0  0  0
    2.8728   -1.3057   -4.0051 Cl  0  0  0  0  0
    0.8336   -1.9964   -1.1057 H   0  0  0  0  0
    0.1039   -0.3925   -1.4783 H   0  0  0  0  0
    0.0427   -1.0655    0.2181 H   0  0  0  0  0
   -0.0547    1.3766    0.1145 H   0  0  0  0  0
    0.2719    3.5972    1.0434 H   0  0  0  0  0
    2.4791    4.4291    1.5605 H   0  0  0  0  0
    4.0528   -0.7630   -1.3289 H   0  0  0  0  0
    3.9216   -1.4240    0.3727 H   0  0  0  0  0
    6.3896   -1.3154    0.5783 H   0  0  0  0  0
    6.5066   -0.6668   -1.1119 H   0  0  0  0  0
    5.3763   -2.6534   -1.8918 H   0  0  0  0  0
    7.6799   -3.3130   -0.1165 H   0  0  0  0  0
    7.7777   -2.6948   -1.8160 H   0  0  0  0  0
    6.4326   -5.3294   -0.8992 H   0  0  0  0  0
    8.9345   -5.5123   -0.8105 H   0  0  0  0  0
    9.0259   -4.8189   -2.4744 H   0  0  0  0  0
    8.1050   -8.7934   -3.9453 H   0  0  0  0  0
    6.5138   -9.0497   -5.8327 H   0  0  0  0  0
    4.8659   -7.2618   -6.3248 H   0  0  0  0  0
    4.7914   -5.2158   -4.9224 H   0  0  0  0  0
    6.0854    2.1151   -0.1857 H   0  0  0  0  0
    8.2250    3.0893    0.4473 H   0  0  0  0  0
    8.3618    4.7761    2.2508 H   0  0  0  0  0
    6.3144    5.4814    3.4426 H   0  0  0  0  0
    4.1533    4.5220    2.8715 H   0  0  0  0  0
    4.0950   -1.2675   -4.6353 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215151

>  <PubChem CID>
11994664

>  <Formula>
C24H26ClNO4

>  <Molecular Weight>
427.925000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1OCCNCC2COC3=CC=CC=C3O2)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
COC1=CC=CC(=C1OCCNC[C@H]2COC3=CC=CC=C3O2)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C24H25NO4.ClH/c1-26-23-13-7-10-20(18-8-3-2-4-9-18)24(23)27-15-14-25-16-19-17-28-21-11-5-6-12-22(21)29-19;/h2-13,19,25H,14-17H2,1H3;1H/t19-;/m0./s1

>  <InChI Key>
AFUDWLGGLABPSJ-FYZYNONXSA-N

