
 CHEMBL229442

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.9762    0.6024    0.0194 C   0  0  0  0  0
    2.0721    0.4127   -1.0393 C   0  0  0  0  0
    1.4564    0.3532   -2.4595 C   0  0  0  0  0
    0.5196   -0.8076   -2.7061 C   0  0  0  0  0
   -0.8142   -0.5758   -3.0603 C   0  0  0  0  0
   -1.6701   -1.6448   -3.3414 C   0  0  0  0  0
   -1.2020   -2.9597   -3.3198 C   0  0  0  0  0
    0.1081   -3.1941   -2.9001 C   0  0  0  0  0
    0.9717   -2.1301   -2.6212 C   0  0  0  0  0
   -2.0898   -4.0281   -3.4978 N   0  0  0  0  0
    3.0329    1.5322   -0.8901 N   0  0  0  0  0
    4.2619    1.3222   -1.6879 C   0  0  0  0  0
    5.2639    2.4815   -1.4636 C   0  0  0  0  0
    6.4426    2.3679   -2.4044 C   0  0  0  0  0
    7.5752    1.6321   -2.0224 C   0  0  0  0  0
    8.6405    1.4745   -2.9055 C   0  0  0  0  0
    8.6049    2.0343   -4.1769 C   0  0  0  0  0
    7.4851    2.7628   -4.5580 C   0  0  0  0  0
    6.4082    2.9329   -3.6902 C   0  0  0  0  0
    7.4726    3.2993   -5.8125 O   0  0  0  0  0
    9.7131    0.7464   -2.4801 O   0  0  0  0  0
    4.5847    3.7267   -1.6655 O   0  0  0  0  0
    1.4063    0.7249    1.0209 H   0  0  0  0  0
    0.3158   -0.2707    0.0629 H   0  0  0  0  0
    0.3601    1.4839   -0.1933 H   0  0  0  0  0
    2.5910   -0.5261   -0.8089 H   0  0  0  0  0
    2.2417    0.2677   -3.2191 H   0  0  0  0  0
    0.9398    1.2990   -2.6686 H   0  0  0  0  0
   -1.2014    0.4389   -3.1182 H   0  0  0  0  0
   -2.7075   -1.4374   -3.5894 H   0  0  0  0  0
    0.4749   -4.2119   -2.7981 H   0  0  0  0  0
    1.9988   -2.3474   -2.3391 H   0  0  0  0  0
   -1.6331   -4.8886   -3.7835 H   0  0  0  0  0
   -2.8794   -3.8004   -4.0944 H   0  0  0  0  0
    3.2993    1.5943    0.0957 H   0  0  0  0  0
    4.0002    1.3058   -2.7507 H   0  0  0  0  0
    4.7327    0.3653   -1.4343 H   0  0  0  0  0
    5.6149    2.4823   -0.4245 H   0  0  0  0  0
    7.6346    1.1751   -1.0376 H   0  0  0  0  0
    9.4258    1.9158   -4.8754 H   0  0  0  0  0
    5.5336    3.5001   -3.9987 H   0  0  0  0  0
    6.6564    3.8175   -5.9141 H   0  0  0  0  0
   10.3828    0.7512   -3.1846 H   0  0  0  0  0
    3.6701    3.5563   -1.3616 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
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 13 22  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
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 19 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229442

>  <PubChem CID>
16735263

>  <Formula>
C17H22N2O3

>  <Molecular Weight>
302.374000

>  <IUPAC Name>
5-[(1R)-2-[[(2S)-1-(4-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H22N2O3/c1-11(6-12-2-4-14(18)5-3-12)19-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17,19-22H,6,10,18H2,1H3/t11-,17-/m0/s1

>  <InChI Key>
DQBZJEHRQMHGPO-GTNSWQLSSA-N

