
 CHEMBL387825

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.6169   -0.6617   -0.7907 C   0  0  0  0  0
    3.8085    0.2916   -0.6138 C   0  0  0  0  0
    4.7804    0.1778   -1.8148 C   0  0  0  0  0
    5.5485   -1.1244   -1.8559 C   0  0  0  0  0
    5.1291   -2.1752   -2.6821 C   0  0  0  0  0
    5.8454   -3.3722   -2.7228 C   0  0  0  0  0
    6.9898   -3.5287   -1.9431 C   0  0  0  0  0
    7.4161   -2.4901   -1.1179 C   0  0  0  0  0
    6.6979   -1.2943   -1.0708 C   0  0  0  0  0
    3.2547    1.6592   -0.4701 N   0  0  0  0  0
    4.2541    2.6087    0.0696 C   0  0  0  0  0
    3.6412    4.0283    0.1882 C   0  0  0  0  0
    4.6732    5.0719    0.5491 C   0  0  0  0  0
    5.7475    5.3478   -0.3144 C   0  0  0  0  0
    6.7229    6.2722    0.0449 C   0  0  0  0  0
    6.6454    6.9555    1.2509 C   0  0  0  0  0
    5.5704    6.7060    2.0965 C   0  0  0  0  0
    4.5887    5.7729    1.7623 C   0  0  0  0  0
    5.5147    7.4043    3.2676 O   0  0  0  0  0
    7.7547    6.4753   -0.8238 O   0  0  0  0  0
    3.0309    4.3869   -1.0542 O   0  0  0  0  0
    1.8994   -0.5562    0.0307 H   0  0  0  0  0
    2.9419   -1.7064   -0.7940 H   0  0  0  0  0
    2.0855   -0.4676   -1.7291 H   0  0  0  0  0
    4.3184    0.0118    0.3175 H   0  0  0  0  0
    5.5272    0.9796   -1.7955 H   0  0  0  0  0
    4.2352    0.3177   -2.7576 H   0  0  0  0  0
    4.2410   -2.0672   -3.3007 H   0  0  0  0  0
    5.5128   -4.1815   -3.3673 H   0  0  0  0  0
    7.5509   -4.4586   -1.9817 H   0  0  0  0  0
    8.3123   -2.6095   -0.5149 H   0  0  0  0  0
    7.0485   -0.4901   -0.4279 H   0  0  0  0  0
    2.4684    1.6233    0.1826 H   0  0  0  0  0
    5.1086    2.6500   -0.6112 H   0  0  0  0  0
    4.6174    2.2784    1.0498 H   0  0  0  0  0
    2.8407    4.0118    0.9377 H   0  0  0  0  0
    5.8244    4.8432   -1.2750 H   0  0  0  0  0
    7.3971    7.6803    1.5429 H   0  0  0  0  0
    3.7579    5.5858    2.4366 H   0  0  0  0  0
    4.6768    7.1975    3.7130 H   0  0  0  0  0
    8.3355    7.1608   -0.4551 H   0  0  0  0  0
    2.7365    3.5365   -1.4382 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>
CHEMBL387825

>  <PubChem CID>
16735494

>  <Formula>
C17H21NO3

>  <Molecular Weight>
287.359000

>  <IUPAC Name>
5-[(1S)-1-hydroxy-2-[[(2R)-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-/m1/s1

>  <InChI Key>
GGCAKMLDJKMBIK-SJKOYZFVSA-N

