
 CHEMBL538489

 42 41  0  0  0  0  0  0  0  0999 V2000
   -0.8481   -1.5359    1.0811 C   0  0  0  0  0
   -1.1045   -0.0377    0.8868 C   0  0  0  0  0
   -0.1014    0.4242   -0.1039 N   0  0  0  0  0
    0.8806   -0.6870   -0.2381 C   0  0  0  0  0
    0.6642   -1.6552    0.9355 C   0  0  0  0  0
    1.4462   -1.2548    2.1819 C   0  0  0  0  0
    0.8770   -1.0357    3.2411 O   0  0  0  0  0
    2.7947   -1.2298    2.1359 O   0  0  0  0  0
    1.0435   -3.0215    0.5597 N   0  0  0  0  0
   -0.6932    0.7957   -1.4190 C   0  0  0  0  0
   -1.8020    1.8306   -1.2872 C   0  0  0  0  0
   -3.0940    1.5297   -1.7613 C   0  0  0  0  0
   -4.1245    2.4662   -1.6515 C   0  0  0  0  0
   -3.8802    3.7102   -1.0673 C   0  0  0  0  0
   -2.6044    4.0192   -0.5884 C   0  0  0  0  0
   -1.5674    3.0858   -0.6949 C   0  0  0  0  0
    0.3767    1.3196   -2.3509 C   0  0  0  0  0
    0.6035    0.7425   -3.4020 O   0  0  0  0  0
    1.0882    2.4202   -2.0222 O   0  0  0  0  0
   -0.9527    0.7685    2.1560 C   0  0  0  0  0
   -1.6768    0.5338    3.1131 O   0  0  0  0  0
   -0.0326    1.7558    2.2353 O   0  0  0  0  0
    3.1794   -1.5522   -3.5079 Cl  0  0  0  0  0
    5.2021    0.8300    1.2040 Cl  0  0  0  0  0
   -1.3008   -1.9981    1.9849 H   0  0  0  0  0
   -1.3013   -2.0394    0.1950 H   0  0  0  0  0
   -2.1595    0.1059    0.5675 H   0  0  0  0  0
    0.6559   -1.2647   -1.1658 H   0  0  0  0  0
    1.9279   -0.3273   -0.3356 H   0  0  0  0  0
    3.3190   -1.0317    2.9246 H   0  0  0  0  0
    2.0662   -3.0715    0.3439 H   0  0  0  0  0
    0.8248   -3.6836    1.3398 H   0  0  0  0  0
   -1.1331   -0.1180   -1.8854 H   0  0  0  0  0
   -3.3023    0.5697   -2.2177 H   0  0  0  0  0
   -5.1137    2.2261   -2.0208 H   0  0  0  0  0
   -4.6810    4.4337   -0.9845 H   0  0  0  0  0
   -2.4191    4.9837   -0.1337 H   0  0  0  0  0
   -0.5870    3.3394   -0.3143 H   0  0  0  0  0
    1.7713    2.7679   -2.6125 H   0  0  0  0  0
    0.0720    2.2806    3.0418 H   0  0  0  0  0
    3.6820   -1.0228   -2.3424 H   0  0  0  0  0
    4.8357   -0.2962    0.5035 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  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 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 13 35  1  0  0  0
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 16 38  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 39  1  0  0  0
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 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538489

>  <PubChem CID>
10091202

>  <Formula>
C14H18Cl2N2O6

>  <Molecular Weight>
381.206000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)C(C2=CC=CC=C2)C(=O)O)C(=O)O.Cl.Cl

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

>  <InChI Std. ID>
InChI=1S/C14H16N2O6.2ClH/c15-14(13(21)22)6-9(11(17)18)16(7-14)10(12(19)20)8-4-2-1-3-5-8;;/h1-5,9-10H,6-7,15H2,(H,17,18)(H,19,20)(H,21,22);2*1H/t9-,10?,14-;;/m1../s1

>  <InChI Key>
FMDWFRCTYAUEII-XIQBYQNJSA-N

