
 CHEMBL175205

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.1305    0.9287   -0.0585 C   0  0  0  0  0
    3.5846   -0.4936    0.0645 C   0  0  0  0  0
    3.8084   -1.2646   -1.2542 C   0  0  0  0  0
    3.1880   -2.6458   -1.2711 C   0  0  0  0  0
    3.9261   -3.7871   -0.9402 C   0  0  0  0  0
    3.3424   -5.0510   -0.9642 C   0  0  0  0  0
    1.9994   -5.1809   -1.3196 C   0  0  0  0  0
    1.2361   -4.0586   -1.6453 C   0  0  0  0  0
    1.8312   -2.7945   -1.6177 C   0  0  0  0  0
   -0.0640   -4.3302   -1.9706 O   0  0  0  0  0
   -0.8912   -3.2230   -2.3030 C   0  0  0  0  0
    5.2366   -3.6476   -0.5791 O   0  0  0  0  0
    4.2334   -1.1333    1.2179 N   0  0  0  0  0
    3.9637    1.4969    0.8642 H   0  0  0  0  0
    3.6296    1.4659   -0.8714 H   0  0  0  0  0
    5.2066    0.9307   -0.2667 H   0  0  0  0  0
    2.5100   -0.4320    0.2757 H   0  0  0  0  0
    4.8801   -1.3321   -1.4810 H   0  0  0  0  0
    3.3809   -0.6895   -2.0864 H   0  0  0  0  0
    3.9079   -5.9416   -0.7094 H   0  0  0  0  0
    1.5402   -6.1666   -1.3406 H   0  0  0  0  0
    1.2628   -1.9041   -1.8655 H   0  0  0  0  0
   -1.8894   -3.6083   -2.5323 H   0  0  0  0  0
   -0.5208   -2.7072   -3.1953 H   0  0  0  0  0
   -0.9866   -2.5335   -1.4575 H   0  0  0  0  0
    5.6154   -4.5307   -0.4356 H   0  0  0  0  0
    5.2110   -1.3147    0.9812 H   0  0  0  0  0
    3.8348   -2.0683    1.3279 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL175205

>  <PubChem CID>
12611598

>  <Formula>
C10H15NO2

>  <Molecular Weight>
181.235000

>  <IUPAC Name>
2-(2-aminopropyl)-4-methoxyphenol

>  <XlogP>
1.400

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=C(C=CC(=C1)OC)O)N

>  <Isomeric SMILES>
CC(CC1=C(C=CC(=C1)OC)O)N

>  <InChI Std. ID>
InChI=1S/C10H15NO2/c1-7(11)5-8-6-9(13-2)3-4-10(8)12/h3-4,6-7,12H,5,11H2,1-2H3

>  <InChI Key>
GPZMNNPIQBORLJ-UHFFFAOYSA-N

