
 CHEMBL543097

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.7828    8.0654   -2.1843 C   0  0  0  0  0
    1.6706    8.2036   -1.0817 O   0  0  0  0  0
    2.5663    7.1878   -0.8895 C   0  0  0  0  0
    3.2211    7.2100    0.3432 C   0  0  0  0  0
    4.1475    6.2190    0.6761 C   0  0  0  0  0
    4.4432    5.1924   -0.2297 C   0  0  0  0  0
    3.8078    5.1935   -1.4789 C   0  0  0  0  0
    2.8715    6.1816   -1.8057 C   0  0  0  0  0
    5.4392    4.1104    0.1238 C   0  0  0  0  0
    6.7744    4.3559   -0.4281 N   0  0  0  0  0
    7.4610    5.5039    0.1925 C   0  0  0  0  0
    8.9378    5.2747   -0.1625 C   0  0  0  0  0
    9.0728    3.7614    0.0307 C   0  0  0  0  0
    7.6736    3.1935   -0.2437 C   0  0  0  0  0
    7.6202    2.3170   -1.4899 C   0  0  0  0  0
    6.9734    1.2864   -1.6085 O   0  0  0  0  0
    8.3020    2.8084   -2.5476 O   0  0  0  0  0
    9.8658    6.0264    0.7955 C   0  0  0  0  0
    9.5841    6.4727    1.8958 O   0  0  0  0  0
   11.1410    6.1036    0.3448 O   0  0  0  0  0
    9.2141    5.6660   -1.5696 N   0  0  0  0  0
    0.0575    8.8828   -2.1328 H   0  0  0  0  0
    0.2266    7.1235   -2.1312 H   0  0  0  0  0
    1.3190    8.1551   -3.1341 H   0  0  0  0  0
    3.0017    8.0026    1.0543 H   0  0  0  0  0
    4.6381    6.2579    1.6457 H   0  0  0  0  0
    4.0422    4.4198   -2.2070 H   0  0  0  0  0
    2.4081    6.1411   -2.7850 H   0  0  0  0  0
    5.0437    3.1650   -0.2715 H   0  0  0  0  0
    5.4763    3.9810    1.2138 H   0  0  0  0  0
    7.3155    5.5073    1.2809 H   0  0  0  0  0
    7.0933    6.4584   -0.2012 H   0  0  0  0  0
    9.8602    3.3261   -0.5958 H   0  0  0  0  0
    9.3501    3.5414    1.0712 H   0  0  0  0  0
    7.3861    2.5707    0.6144 H   0  0  0  0  0
    8.0871    2.1844   -3.2727 H   0  0  0  0  0
   11.6003    6.6301    1.0317 H   0  0  0  0  0
    8.6287    5.0842   -2.1760 H   0  0  0  0  0
   10.1820    5.4248   -1.7847 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 36  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543097

>  <PubChem CID>
44300737

>  <Formula>
C14H18N2O5

>  <Molecular Weight>
294.307000

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

>  <XlogP>
-4.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN2CC(CC2C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN2C[C@](C[C@@H]2C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C14H18N2O5/c1-21-10-4-2-9(3-5-10)7-16-8-14(15,13(19)20)6-11(16)12(17)18/h2-5,11H,6-8,15H2,1H3,(H,17,18)(H,19,20)/t11-,14-/m1/s1

>  <InChI Key>
ANHIKCHPSCZODL-BXUZGUMPSA-N

