
 CHEMBL266619

 39 39  0  0  0  0  0  0  0  0999 V2000
    5.6857   -1.2141    3.5450 C   0  0  0  0  0
    4.9853   -0.9931    2.1888 C   0  0  0  0  0
    5.5888   -1.9722    1.1693 C   0  0  0  0  0
    3.4839   -1.2766    2.3674 C   0  0  0  0  0
    5.2405    0.4161    1.8217 N   0  0  0  0  0
    4.6502    0.8591    0.5454 C   0  0  0  0  0
    5.0499    2.3162    0.2212 C   0  0  0  0  0
    4.4992    3.3170    1.2483 C   0  0  0  0  0
    4.5255    4.6347    0.6855 O   0  0  0  0  0
    4.0811    5.6504    1.4885 C   0  0  0  0  0
    3.8696    5.5699    2.8657 C   0  0  0  0  0
    3.4346    6.6960    3.5535 C   0  0  0  0  0
    3.2015    7.8988    2.8916 C   0  0  0  0  0
    3.4082    7.9924    1.5225 C   0  0  0  0  0
    3.8544    6.8648    0.8256 C   0  0  0  0  0
    2.7734    8.9613    3.6351 O   0  0  0  0  0
    3.2402    6.6143    4.9037 O   0  0  0  0  0
    6.4851    2.3911    0.1944 O   0  0  0  0  0
    5.2822   -0.5504    4.3190 H   0  0  0  0  0
    6.7636   -1.0279    3.4734 H   0  0  0  0  0
    5.5519   -2.2441    3.8954 H   0  0  0  0  0
    6.6476   -1.7558    0.9889 H   0  0  0  0  0
    5.0667   -1.9382    0.2078 H   0  0  0  0  0
    5.5217   -3.0041    1.5328 H   0  0  0  0  0
    3.0242   -0.5665    3.0651 H   0  0  0  0  0
    3.3211   -2.2834    2.7690 H   0  0  0  0  0
    2.9405   -1.2177    1.4189 H   0  0  0  0  0
    4.8912    1.0068    2.5776 H   0  0  0  0  0
    3.5580    0.7807    0.5605 H   0  0  0  0  0
    5.0334    0.2319   -0.2673 H   0  0  0  0  0
    4.6996    2.5789   -0.7826 H   0  0  0  0  0
    5.1294    3.2894    2.1457 H   0  0  0  0  0
    3.4604    3.0642    1.4964 H   0  0  0  0  0
    4.0459    4.6644    3.4329 H   0  0  0  0  0
    3.2377    8.9177    0.9825 H   0  0  0  0  0
    4.0278    6.9273   -0.2466 H   0  0  0  0  0
    2.6626    9.7216    3.0387 H   0  0  0  0  0
    2.9618    7.5156    5.1643 H   0  0  0  0  0
    6.7877    1.7853    0.9005 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL266619

>  <PubChem CID>
559926

>  <Formula>
C13H21NO4

>  <Molecular Weight>
255.314000

>  <IUPAC Name>
4-[3-(tert-butylamino)-2-hydroxypropoxy]benzene-1,2-diol

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)NCC(COC1=CC(=C(C=C1)O)O)O

>  <Isomeric SMILES>
CC(C)(C)NCC(COC1=CC(=C(C=C1)O)O)O

>  <InChI Std. ID>
InChI=1S/C13H21NO4/c1-13(2,3)14-7-9(15)8-18-10-4-5-11(16)12(17)6-10/h4-6,9,14-17H,7-8H2,1-3H3

>  <InChI Key>
GWXLUBAMOLHDHG-UHFFFAOYSA-N

