
 CHEMBL229075

 43 43  0  0  0  0  0  0  0  0999 V2000
    4.5997   -2.0021    0.3544 C   0  0  0  0  0
    5.0607   -1.5420    1.6777 N   0  0  0  0  0
    5.5180   -2.7008    2.4624 C   0  0  0  0  0
    6.1501   -0.5434    1.5756 C   0  0  0  0  0
    5.6618    0.7861    0.9778 C   0  0  0  0  0
    6.7781    1.8300    0.9260 C   0  0  0  0  0
    6.2795    2.9799    0.3453 O   0  0  0  0  0
    6.9854    4.1116    0.0861 C   0  0  0  0  0
    6.3298    5.1725   -0.5477 C   0  0  0  0  0
    7.0116    6.3547   -0.8480 C   0  0  0  0  0
    8.3712    6.4974   -0.5054 C   0  0  0  0  0
    9.0299    5.4307    0.1193 C   0  0  0  0  0
    8.3479    4.2472    0.4186 C   0  0  0  0  0
    9.0841    7.6211   -0.7935 O   0  0  0  0  0
    8.6326    8.8935   -0.9699 C   0  0  0  0  0
    9.3960    9.7688   -1.7553 C   0  0  0  0  0
    8.9822   11.0897   -1.9535 C   0  0  0  0  0
    7.8047   11.5509   -1.3612 C   0  0  0  0  0
    7.0417   10.6936   -0.5645 C   0  0  0  0  0
    7.4514    9.3714   -0.3629 C   0  0  0  0  0
   -2.2134    0.4021    1.1638 Cl  0  0  0  0  0
    4.1004   -1.1824   -0.1986 H   0  0  0  0  0
    3.8305   -2.7967    0.4668 H   0  0  0  0  0
    5.4428   -2.4018   -0.2516 H   0  0  0  0  0
    5.8110   -2.3827    3.4858 H   0  0  0  0  0
    4.6941   -3.4383    2.5776 H   0  0  0  0  0
    6.3846   -3.2011    1.9748 H   0  0  0  0  0
    6.9954   -0.9465    0.9725 H   0  0  0  0  0
    6.5339   -0.3185    2.5965 H   0  0  0  0  0
    4.8226    1.1794    1.5920 H   0  0  0  0  0
    5.3065    0.6327   -0.0613 H   0  0  0  0  0
    7.6163    1.4351    0.3101 H   0  0  0  0  0
    7.1411    2.0486    1.9545 H   0  0  0  0  0
    5.2857    5.0758   -0.8176 H   0  0  0  0  0
    6.4791    7.1435   -1.3596 H   0  0  0  0  0
   10.0782    5.5223    0.3755 H   0  0  0  0  0
    8.8859    3.4434    0.9037 H   0  0  0  0  0
   10.3117    9.4211   -2.2167 H   0  0  0  0  0
    9.5763   11.7562   -2.5653 H   0  0  0  0  0
    7.4866   12.5741   -1.5141 H   0  0  0  0  0
    6.1348   11.0556   -0.0980 H   0  0  0  0  0
    6.8543    8.7344    0.2744 H   0  0  0  0  0
   -1.4423   -0.4046    1.9682 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  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229075

>  <PubChem CID>
16736714

>  <Formula>
C17H22ClNO2

>  <Molecular Weight>
307.818000

>  <IUPAC Name>
N,N-dimethyl-3-(4-phenoxyphenoxy)propan-1-amine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(C)CCCOC1=CC=C(C=C1)OC2=CC=CC=C2.Cl

>  <Isomeric SMILES>
CN(C)CCCOC1=CC=C(C=C1)OC2=CC=CC=C2.Cl

>  <InChI Std. ID>
InChI=1S/C17H21NO2.ClH/c1-18(2)13-6-14-19-15-9-11-17(12-10-15)20-16-7-4-3-5-8-16;/h3-5,7-12H,6,13-14H2,1-2H3;1H

>  <InChI Key>
AVVMRCDRNBRCJJ-UHFFFAOYSA-N

