
 CHEMBL128232

 44 45  0  0  0  0  0  0  0  0999 V2000
    7.3727    4.2798   -7.2988 C   0  0  0  0  0
    7.5264    4.9318   -5.9569 C   0  0  0  0  0
    7.7664    4.1682   -4.8065 C   0  0  0  0  0
    7.9195    4.7719   -3.5523 C   0  0  0  0  0
    7.8527    6.1602   -3.4553 C   0  0  0  0  0
    7.6257    6.9327   -4.5992 C   0  0  0  0  0
    7.4628    6.3233   -5.8429 C   0  0  0  0  0
    8.1805    3.8990   -2.5347 O   0  0  0  0  0
    7.9358    4.2998   -1.1835 C   0  0  0  0  0
    6.5057    3.9235   -0.7711 C   0  0  0  0  0
    6.2469    4.2227    0.6441 N   0  0  0  0  0
    4.9035    3.7874    1.0306 C   0  0  0  0  0
    4.6338    4.1101    2.5004 C   0  0  0  0  0
    3.2220    3.6790    2.8944 C   0  0  0  0  0
    3.0087    4.0045    4.2681 O   0  0  0  0  0
    1.7744    3.7108    4.7845 C   0  0  0  0  0
    0.7057    3.1449    4.0857 C   0  0  0  0  0
   -0.5098    2.9010    4.7326 C   0  0  0  0  0
   -0.6636    3.2187    6.0804 C   0  0  0  0  0
    0.3988    3.7809    6.7840 C   0  0  0  0  0
    1.6119    4.0255    6.1365 C   0  0  0  0  0
    7.3212    3.1895   -7.2117 H   0  0  0  0  0
    8.2245    4.5307   -7.9389 H   0  0  0  0  0
    6.4491    4.6171   -7.7807 H   0  0  0  0  0
    7.8369    3.0849   -4.8787 H   0  0  0  0  0
    8.0027    6.6834   -2.5189 H   0  0  0  0  0
    7.5903    8.0163   -4.5215 H   0  0  0  0  0
    7.2954    6.9396   -6.7236 H   0  0  0  0  0
    8.1529    5.3546   -0.9928 H   0  0  0  0  0
    8.6439    3.7341   -0.5657 H   0  0  0  0  0
    6.3636    2.8522   -0.9616 H   0  0  0  0  0
    5.7903    4.4537   -1.4110 H   0  0  0  0  0
    6.3402    5.2258    0.8047 H   0  0  0  0  0
    4.8063    2.7057    0.8784 H   0  0  0  0  0
    4.1535    4.2860    0.4046 H   0  0  0  0  0
    4.7506    5.1849    2.6898 H   0  0  0  0  0
    5.3639    3.6072    3.1477 H   0  0  0  0  0
    3.1174    2.5971    2.7481 H   0  0  0  0  0
    2.4983    4.2137    2.2674 H   0  0  0  0  0
    0.7821    2.8815    3.0363 H   0  0  0  0  0
   -1.3374    2.4622    4.1816 H   0  0  0  0  0
   -1.6091    3.0280    6.5810 H   0  0  0  0  0
    0.2853    4.0296    7.8360 H   0  0  0  0  0
    2.4380    4.4646    6.6901 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL128232

>  <PubChem CID>
10660814

>  <Formula>
C18H23NO2

>  <Molecular Weight>
285.387000

>  <IUPAC Name>
N-[2-(3-methylphenoxy)ethyl]-3-phenoxypropan-1-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)OCCNCCCOC2=CC=CC=C2

>  <Isomeric SMILES>
CC1=CC(=CC=C1)OCCNCCCOC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C18H23NO2/c1-16-7-5-10-18(15-16)21-14-12-19-11-6-13-20-17-8-3-2-4-9-17/h2-5,7-10,15,19H,6,11-14H2,1H3

>  <InChI Key>
ACVXRXJQYWHUND-UHFFFAOYSA-N

