
 CHEMBL304034

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.7811    2.3303    0.8693 C   0  0  0  0  0
   -0.2522    2.3218    0.8596 C   0  0  0  0  0
    0.1162    1.2085   -0.0571 N   0  0  0  0  0
   -0.8907    0.1554    0.2035 C   0  0  0  0  0
   -2.1750    0.8568    0.6924 C   0  0  0  0  0
   -2.6324    0.2864    2.0524 C   0  0  0  0  0
   -1.9364   -0.2154    2.9216 O   0  0  0  0  0
   -3.9557    0.4748    2.2814 O   0  0  0  0  0
   -3.2790    0.7093   -0.2924 N   0  0  0  0  0
    0.1088    1.6065   -1.4738 C   0  0  0  0  0
    1.2171    2.5769   -1.8220 C   0  0  0  0  0
    2.5588    2.2108   -1.6579 C   0  0  0  0  0
    3.5854    3.1052   -1.9765 C   0  0  0  0  0
    3.3017    4.3903   -2.4644 C   0  0  0  0  0
    1.9535    4.7464   -2.6305 C   0  0  0  0  0
    0.9238    3.8530   -2.3171 C   0  0  0  0  0
    4.3822    5.3386   -2.7847 C   0  0  0  0  0
    5.4386    4.9757   -3.6368 C   0  0  0  0  0
    6.4639    5.8766   -3.9386 C   0  0  0  0  0
    6.4505    7.1573   -3.3921 C   0  0  0  0  0
    5.4136    7.5378   -2.5445 C   0  0  0  0  0
    4.3892    6.6358   -2.2443 C   0  0  0  0  0
    0.2919    2.1321    2.2823 C   0  0  0  0  0
   -0.0429    2.8055    3.2482 O   0  0  0  0  0
    1.1982    1.1497    2.4361 O   0  0  0  0  0
   -2.2009    2.7704    1.7810 H   0  0  0  0  0
   -2.1370    2.9408    0.0292 H   0  0  0  0  0
    0.1526    3.2844    0.5286 H   0  0  0  0  0
   -1.0640   -0.4748   -0.6782 H   0  0  0  0  0
   -0.4844   -0.5253    0.9606 H   0  0  0  0  0
   -4.0949    0.0816    3.1688 H   0  0  0  0  0
   -3.1154    1.3087   -1.0979 H   0  0  0  0  0
   -4.1383    1.0432    0.1537 H   0  0  0  0  0
   -0.8619    2.0204   -1.7736 H   0  0  0  0  0
    0.2667    0.7203   -2.1033 H   0  0  0  0  0
    2.8085    1.2265   -1.2654 H   0  0  0  0  0
    4.6165    2.7940   -1.8212 H   0  0  0  0  0
    1.6949    5.7298   -3.0183 H   0  0  0  0  0
   -0.1071    4.1670   -2.4607 H   0  0  0  0  0
    5.4633    3.9836   -4.0832 H   0  0  0  0  0
    7.2708    5.5765   -4.6019 H   0  0  0  0  0
    7.2480    7.8577   -3.6255 H   0  0  0  0  0
    5.4016    8.5348   -2.1121 H   0  0  0  0  0
    3.5961    6.9492   -1.5683 H   0  0  0  0  0
    1.3853    1.1368    3.3960 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL304034

>  <PubChem CID>
44302913

>  <Formula>
C19H20N2O4

>  <Molecular Weight>
340.379000

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

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H20N2O4/c20-19(18(24)25)10-16(17(22)23)21(12-19)11-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12,20H2,(H,22,23)(H,24,25)/t16-,19-/m1/s1

>  <InChI Key>
LBELXPGEJHKDMP-VQIMIIECSA-N

