
 CHEMBL207753

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.6217   -3.1723   -3.9254 C   0  0  0  0  0
    2.7803   -3.2504   -5.1761 C   0  0  0  0  0
    3.7457   -2.0957   -4.9728 C   0  0  0  0  0
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    5.0659   -1.0532   -6.6549 O   0  0  0  0  0
    5.7804   -3.0037   -5.8081 O   0  0  0  0  0
    1.2845   -3.0851   -5.0680 C   0  0  0  0  0
    0.6195   -1.8987   -5.4017 C   0  0  0  0  0
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    0.4857   -4.1603   -4.6542 C   0  0  0  0  0
   -2.9678   -2.8578   -4.9410 N   0  0  0  0  0
   -3.7288   -1.9655   -5.8115 C   0  0  0  0  0
   -3.7678   -2.4745   -7.2346 C   0  0  0  0  0
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   -3.7090   -7.7005  -10.7918 C   0  0  0  0  0
   -3.9884   -6.6214   -9.9510 C   0  0  0  0  0
    3.1409   -2.9048   -2.9898 H   0  0  0  0  0
    4.4259   -3.8904   -3.8104 H   0  0  0  0  0
    3.0917   -4.0006   -5.9034 H   0  0  0  0  0
    3.3421   -1.1294   -4.6883 H   0  0  0  0  0
    6.4600   -2.7772   -6.4768 H   0  0  0  0  0
    1.1875   -1.0263   -5.7178 H   0  0  0  0  0
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   -2.1926   -1.1691   -7.9483 H   0  0  0  0  0
   -7.2071   -6.0330  -10.8854 H   0  0  0  0  0
   -6.7115   -7.9589  -12.3695 H   0  0  0  0  0
   -4.4679   -9.0206  -12.3163 H   0  0  0  0  0
   -2.7302   -8.1740  -10.7591 H   0  0  0  0  0
   -3.2251   -6.2754   -9.2584 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
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 11 35  1  0  0  0
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 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL207753

>  <PubChem CID>
11245322

>  <Formula>
C23H21NO3

>  <Molecular Weight>
359.425000

>  <IUPAC Name>
(1S,2S)-2-[4-[(3-phenoxyphenyl)methylamino]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C(C1C(=O)O)C2=CC=C(C=C2)NCC3=CC(=CC=C3)OC4=CC=CC=C4

>  <Isomeric SMILES>
C1[C@@H]([C@H]1C(=O)O)C2=CC=C(C=C2)NCC3=CC(=CC=C3)OC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H21NO3/c25-23(26)22-14-21(22)17-9-11-18(12-10-17)24-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-13,21-22,24H,14-15H2,(H,25,26)/t21-,22+/m1/s1

>  <InChI Key>
ABFWFUAKPRLLAW-YADHBBJMSA-N

