
 CHEMBL1159891

 38 38  0  0  0  0  0  0  0  0999 V2000
    9.5002    2.1967    0.7964 C   0  0  0  0  0
    8.5136    3.2393    1.3265 C   0  0  0  0  0
    9.1558    4.6279    1.2771 C   0  0  0  0  0
    7.2681    3.2960    0.5498 N   0  0  0  0  0
    6.4491    2.0793    0.6748 C   0  0  0  0  0
    5.0965    2.2416   -0.0477 C   0  0  0  0  0
    4.2265    3.3259    0.6113 C   0  0  0  0  0
    2.9437    3.3418   -0.0275 O   0  0  0  0  0
    2.0228    4.2491    0.4320 C   0  0  0  0  0
    2.2554    5.1501    1.4786 C   0  0  0  0  0
    1.2525    6.0255    1.9002 C   0  0  0  0  0
    0.0050    6.0024    1.2887 C   0  0  0  0  0
   -0.2379    5.1094    0.2469 C   0  0  0  0  0
    0.7697    4.2399   -0.2109 C   0  0  0  0  0
    0.4739    3.2609   -1.3234 C   0  0  0  0  0
   -0.4759    3.7868   -2.2497 O   0  0  0  0  0
    5.3440    2.5359   -1.4339 O   0  0  0  0  0
    9.1271    1.1788    0.9475 H   0  0  0  0  0
   10.4598    2.2700    1.3203 H   0  0  0  0  0
    9.6931    2.3344   -0.2735 H   0  0  0  0  0
    8.2832    3.0172    2.3756 H   0  0  0  0  0
    9.4169    4.9158    0.2521 H   0  0  0  0  0
   10.0733    4.6518    1.8757 H   0  0  0  0  0
    8.4790    5.3893    1.6813 H   0  0  0  0  0
    7.4940    3.4163   -0.4407 H   0  0  0  0  0
    6.2710    1.8432    1.7303 H   0  0  0  0  0
    6.9790    1.2367    0.2170 H   0  0  0  0  0
    4.5607    1.2858   -0.0296 H   0  0  0  0  0
    4.6973    4.3080    0.4844 H   0  0  0  0  0
    4.1054    3.0913    1.6756 H   0  0  0  0  0
    3.2079    5.1962    1.9961 H   0  0  0  0  0
    1.4452    6.7182    2.7154 H   0  0  0  0  0
   -0.7814    6.6729    1.6255 H   0  0  0  0  0
   -1.2266    5.0879   -0.2088 H   0  0  0  0  0
    0.0705    2.3338   -0.9048 H   0  0  0  0  0
    1.3734    3.0248   -1.9000 H   0  0  0  0  0
   -0.1630    4.6776   -2.4829 H   0  0  0  0  0
    5.3382    3.5045   -1.5243 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1159891

>  <PubChem CID>
10060160

>  <Formula>
C13H21NO3

>  <Molecular Weight>
239.315000

>  <IUPAC Name>
1-[2-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=CC=C1CO)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=CC=C1CO)O

>  <InChI Std. ID>
InChI=1S/C13H21NO3/c1-10(2)14-7-12(16)9-17-13-6-4-3-5-11(13)8-15/h3-6,10,12,14-16H,7-9H2,1-2H3

>  <InChI Key>
WGJVNJGGPWONPI-UHFFFAOYSA-N

