
 CHEMBL514102

 54 57  0  0  0  0  0  0  0  0999 V2000
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    4.4534   -1.6478   -0.2206 C   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 32  1  0  0  0
  2  3  1  0  0  0
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  2 34  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
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  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL514102

>  <PubChem CID>
24949720

>  <Formula>
C25H24ClNO3

>  <Molecular Weight>
421.921000

>  <IUPAC Name>
4-[(7S)-7-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=C(CC1NCC(C3=CC=C(C=C3)Cl)O)C=C(C=C2)C4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
C1CC2=C(C[C@H]1NC[C@@H](C3=CC=C(C=C3)Cl)O)C=C(C=C2)C4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H24ClNO3/c26-22-10-7-18(8-11-22)24(28)15-27-23-12-9-17-3-6-20(13-21(17)14-23)16-1-4-19(5-2-16)25(29)30/h1-8,10-11,13,23-24,27-28H,9,12,14-15H2,(H,29,30)/t23-,24-/m0/s1

>  <InChI Key>
LZIMXYHEOIMQGS-ZEQRLZLVSA-N

