
 CHEMBL229388

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.5962   -1.1437   -0.4741 C   0  0  0  0  0
    2.8409   -0.0130    0.2334 C   0  0  0  0  0
    2.8737   -0.2288    1.7681 C   0  0  0  0  0
    2.0603    0.7672    2.5647 C   0  0  0  0  0
    2.6914    1.6721    3.4292 C   0  0  0  0  0
    1.9376    2.5745    4.1837 C   0  0  0  0  0
    0.5489    2.5800    4.0836 C   0  0  0  0  0
   -0.0894    1.6852    3.2271 C   0  0  0  0  0
    0.6620    0.7829    2.4714 C   0  0  0  0  0
    3.2881    1.3197   -0.2271 N   0  0  0  0  0
    4.6985    1.6254    0.0874 C   0  0  0  0  0
    5.0671    3.0448   -0.4188 C   0  0  0  0  0
    6.5116    3.3874   -0.1145 C   0  0  0  0  0
    6.9251    3.5017    1.2244 C   0  0  0  0  0
    8.2541    3.7730    1.5343 C   0  0  0  0  0
    9.1958    3.9588    0.5312 C   0  0  0  0  0
    8.7884    3.8704   -0.7941 C   0  0  0  0  0
    7.4639    3.5857   -1.1264 C   0  0  0  0  0
    9.7318    4.0680   -1.7606 O   0  0  0  0  0
    8.5930    3.8416    2.8538 O   0  0  0  0  0
    4.7953    3.1052   -1.8244 O   0  0  0  0  0
    3.6000   -0.9970   -1.5597 H   0  0  0  0  0
    3.1129   -2.1066   -0.2745 H   0  0  0  0  0
    4.6338   -1.2218   -0.1330 H   0  0  0  0  0
    1.7958   -0.0946   -0.0926 H   0  0  0  0  0
    3.9104   -0.2348    2.1280 H   0  0  0  0  0
    2.4855   -1.2300    2.0003 H   0  0  0  0  0
    3.7738    1.6760    3.5332 H   0  0  0  0  0
    2.4359    3.2676    4.8581 H   0  0  0  0  0
   -0.0373    3.2761    4.6777 H   0  0  0  0  0
   -1.1735    1.6841    3.1532 H   0  0  0  0  0
    0.1453    0.0837    1.8173 H   0  0  0  0  0
    2.6976    2.0169    0.2372 H   0  0  0  0  0
    5.3493    0.9031   -0.4183 H   0  0  0  0  0
    4.8796    1.5574    1.1635 H   0  0  0  0  0
    4.4244    3.7959    0.0571 H   0  0  0  0  0
    6.2148    3.3726    2.0372 H   0  0  0  0  0
   10.2344    4.1730    0.7570 H   0  0  0  0  0
    7.1622    3.5135   -2.1682 H   0  0  0  0  0
    9.2950    4.0120   -2.6271 H   0  0  0  0  0
    9.5459    4.0230    2.9142 H   0  0  0  0  0
    4.0008    2.5444   -1.9394 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 10  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 37  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 19  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229388

>  <PubChem CID>
16737412

>  <Formula>
C17H21NO3

>  <Molecular Weight>
287.359000

>  <IUPAC Name>
5-[(1R)-1-hydroxy-2-[[(2S)-1-phenylpropan-2-yl]amino]ethyl]benzene-1,3-diol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)NCC(C2=CC(=CC(=C2)O)O)O

>  <Isomeric SMILES>
C[C@@H](CC1=CC=CC=C1)NC[C@@H](C2=CC(=CC(=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H21NO3/c1-12(7-13-5-3-2-4-6-13)18-11-17(21)14-8-15(19)10-16(20)9-14/h2-6,8-10,12,17-21H,7,11H2,1H3/t12-,17-/m0/s1

>  <InChI Key>
GGCAKMLDJKMBIK-SJCJKPOMSA-N

