
 CHEMBL539516

 47 49  0  0  0  0  0  0  0  0999 V2000
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   -0.7875    0.1488    0.2992 C   0  0  0  0  0
    0.3224    1.0780   -0.0542 N   0  0  0  0  0
    1.5424    0.2416    0.0226 C   0  0  0  0  0
    1.1361   -1.2127   -0.2900 C   0  0  0  0  0
    1.6094   -2.1719    0.8231 C   0  0  0  0  0
    1.8852   -1.8942    1.9792 O   0  0  0  0  0
    1.6413   -3.4668    0.4179 O   0  0  0  0  0
    1.7035   -1.6690   -1.5850 N   0  0  0  0  0
    0.0985    1.6617   -1.3909 C   0  0  0  0  0
    1.1956    2.6032   -1.8558 C   0  0  0  0  0
    1.5456    3.6988   -1.0453 C   0  0  0  0  0
    2.5449    4.5899   -1.4382 C   0  0  0  0  0
    3.2093    4.4024   -2.6473 C   0  0  0  0  0
    2.8703    3.3271   -3.4690 C   0  0  0  0  0
    1.8652    2.4317   -3.0846 C   0  0  0  0  0
    1.5321    1.3543   -3.9710 C   0  0  0  0  0
    1.1702    0.4385   -4.6570 C   0  0  0  0  0
    0.6362   -0.6649   -5.3939 C   0  0  0  0  0
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   -1.0985   -1.5826   -6.8088 C   0  0  0  0  0
   -0.4900   -2.8355   -6.7412 C   0  0  0  0  0
    0.6831   -3.0038   -6.0049 C   0  0  0  0  0
    1.2483   -1.9183   -5.3316 C   0  0  0  0  0
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   -0.7317    1.1478    2.5093 O   0  0  0  0  0
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    1.9394    0.3400    1.0400 H   0  0  0  0  0
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    1.2730   -1.1547   -2.3514 H   0  0  0  0  0
    1.4525   -2.6525   -1.7086 H   0  0  0  0  0
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    1.0393    3.8497   -0.0930 H   0  0  0  0  0
    2.8060    5.4275   -0.7963 H   0  0  0  0  0
    3.9909    5.0936   -2.9513 H   0  0  0  0  0
    3.3942    3.1924   -4.4127 H   0  0  0  0  0
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   -2.0124   -1.4507   -7.3823 H   0  0  0  0  0
   -0.9305   -3.6813   -7.2634 H   0  0  0  0  0
    1.1562   -3.9812   -5.9533 H   0  0  0  0  0
    2.1599   -2.0609   -4.7553 H   0  0  0  0  0
   -0.8722    0.8931    3.4434 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
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  2 25  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
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  4 32  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
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  9 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL539516

>  <PubChem CID>
10250423

>  <Formula>
C21H20N2O4

>  <Molecular Weight>
364.401000

>  <IUPAC Name>
(2R,4R)-4-amino-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2,4-dicarboxylic acid

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC=CC=C2C#CC3=CC=CC=C3)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=CC=C2C#CC3=CC=CC=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H20N2O4/c22-21(20(26)27)12-18(19(24)25)23(14-21)13-17-9-5-4-8-16(17)11-10-15-6-2-1-3-7-15/h1-9,18H,12-14,22H2,(H,24,25)(H,26,27)/t18-,21-/m1/s1

>  <InChI Key>
DLMCYSYJJKBPGP-WIYYLYMNSA-N

