
 CHEMBL516804

 60 62  0  0  0  0  0  0  0  0999 V2000
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    6.1748    4.9400   -4.4575 C   0  0  0  0  0
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   11.2444   -4.3027   -4.6100 N   0  0  0  0  0
   11.1174   -4.6520   -6.0439 C   0  0  0  0  0
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   16.5725   -6.9171   -8.0836 F   0  0  0  0  0
   12.1338   -6.7983   -5.5264 O   0  0  0  0  0
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    3.8197    5.1696    0.3799 O   0  0  0  0  0
    3.5756    5.5915   -1.7951 O   0  0  0  0  0
    4.0870    4.7985   -5.0027 H   0  0  0  0  0
    5.1263    5.4240   -6.2994 H   0  0  0  0  0
    4.6783    6.4536   -4.9169 H   0  0  0  0  0
    6.3600    3.9120   -4.7852 H   0  0  0  0  0
    7.2175    6.8462   -4.4948 H   0  0  0  0  0
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    4.4301    2.6523    0.5096 H   0  0  0  0  0
    5.9372    0.7876    0.0285 H   0  0  0  0  0
    7.4950    2.9151   -3.3659 H   0  0  0  0  0
    9.4343    1.8294   -2.5851 H   0  0  0  0  0
   10.9627   -0.0107   -3.0623 H   0  0  0  0  0
    7.9062   -2.8441   -1.9682 H   0  0  0  0  0
    6.3544   -1.0088   -1.5390 H   0  0  0  0  0
   10.3194   -3.5294   -2.1357 H   0  0  0  0  0
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   11.7795   -6.3974   -4.7077 H   0  0  0  0  0
    2.9956    6.2481   -1.3584 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  3 37  1  0  0  0
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  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
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  7 40  1  0  0  0
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  9 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL516804

>  <PubChem CID>
24895192

>  <Formula>
C26H28FNO4

>  <Molecular Weight>
437.511000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CC(=CC=C3)F)O)C(=O)O

>  <Isomeric SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC(=CC=C3)F)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H28FNO4/c1-17(2)32-25-15-20(10-11-23(25)26(30)31)19-8-6-18(7-9-19)12-13-28-16-24(29)21-4-3-5-22(27)14-21/h3-11,14-15,17,24,28-29H,12-13,16H2,1-2H3,(H,30,31)/t24-/m0/s1

>  <InChI Key>
AQZDSTWRVHDELC-DEOSSOPVSA-N

