
 CHEMBL1800936

 46 47  0  0  0  0  0  0  0  0999 V2000
    5.4982   -1.3089   -0.0535 C   0  0  0  0  0
    4.8864    0.0484   -0.3789 C   0  0  0  0  0
    3.8524    0.5758    0.6475 C   0  0  0  0  0
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    1.2188   -1.4802   -2.6285 C   0  0  0  0  0
    0.3628   -0.4326   -2.9459 C   0  0  0  0  0
    0.1961    0.6394   -2.0773 C   0  0  0  0  0
    0.9123    0.6688   -0.8786 C   0  0  0  0  0
   -0.3002   -0.4956   -4.1358 O   0  0  0  0  0
    4.5343    0.7500    1.9546 N   0  0  0  0  0
    3.7164    1.5262    2.9126 C   0  0  0  0  0
    4.4810    1.7590    4.2429 C   0  0  0  0  0
    3.5926    2.3821    5.2955 C   0  0  0  0  0
    3.8461    3.6770    5.7714 C   0  0  0  0  0
    2.9957    4.2554    6.7145 C   0  0  0  0  0
    1.8834    3.5739    7.1910 C   0  0  0  0  0
    1.6356    2.2884    6.7285 C   0  0  0  0  0
    2.4802    1.6847    5.7986 C   0  0  0  0  0
    0.5362    1.6376    7.2093 O   0  0  0  0  0
    3.2926    5.5135    7.1479 O   0  0  0  0  0
    4.9635    0.5039    4.7305 O   0  0  0  0  0
    6.1539   -1.6269   -0.8731 H   0  0  0  0  0
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    1.3389   -2.3128   -3.3163 H   0  0  0  0  0
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    0.7812    1.5122   -0.2034 H   0  0  0  0  0
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    5.4067    1.2599    1.7905 H   0  0  0  0  0
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    4.7049    4.2417    5.4177 H   0  0  0  0  0
    1.2088    4.0169    7.9155 H   0  0  0  0  0
    2.2877    0.6714    5.4564 H   0  0  0  0  0
    0.5273    0.7374    6.8415 H   0  0  0  0  0
    2.6595    5.7525    7.8461 H   0  0  0  0  0
    5.1803   -0.0070    3.9261 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
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  3 12  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5  6  2  0  0  0
  5 10  1  0  0  0
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  8  9  1  0  0  0
  8 11  1  0  0  0
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  9 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1800936

>  <PubChem CID>
53380559

>  <Formula>
C18H23NO4

>  <Molecular Weight>
317.385000

>  <IUPAC Name>
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H23NO4/c1-2-14(7-12-3-5-15(20)6-4-12)19-11-18(23)13-8-16(21)10-17(22)9-13/h3-6,8-10,14,18-23H,2,7,11H2,1H3/t14-,18+/m1/s1

>  <InChI Key>
KFRXJKMLZFERKO-KDOFPFPSSA-N

