
 CHEMBL543097

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.3286   -2.1735    1.8759 C   0  0  0  0  0
    2.3043   -1.5386    0.6498 O   0  0  0  0  0
    3.1554   -0.5500    0.2651 C   0  0  0  0  0
    3.0252   -0.0134   -1.0231 C   0  0  0  0  0
    3.8839    1.0007   -1.4619 C   0  0  0  0  0
    4.8866    1.4928   -0.6131 C   0  0  0  0  0
    5.0158    0.9624    0.6799 C   0  0  0  0  0
    4.1613   -0.0510    1.1177 C   0  0  0  0  0
    5.8235    2.5820   -1.0786 C   0  0  0  0  0
    6.6166    2.1601   -2.2524 N   0  0  0  0  0
    7.5142    3.2462   -2.7128 C   0  0  0  0  0
    8.7949    2.5651   -3.2035 C   0  0  0  0  0
    8.9237    1.4936   -2.1263 C   0  0  0  0  0
    7.4857    0.9838   -1.9958 C   0  0  0  0  0
    7.1930   -0.1247   -2.9958 C   0  0  0  0  0
    7.8418   -1.1570   -2.9457 O   0  0  0  0  0
    6.2238   -0.0077   -3.9347 O   0  0  0  0  0
    9.9822    3.5163   -3.2755 C   0  0  0  0  0
   10.9692    3.3228   -2.5813 O   0  0  0  0  0
    9.9599    4.5855   -4.1004 O   0  0  0  0  0
    8.5729    1.9390   -4.5138 N   0  0  0  0  0
   -0.4492   -5.7892    1.0502 Cl  0  0  0  0  0
    0.2763    3.2687   -1.5103 Cl  0  0  0  0  0
    2.1544   -1.4417    2.6937 H   0  0  0  0  0
    3.3030   -2.6869    2.0241 H   0  0  0  0  0
    1.5223   -2.9345    1.9073 H   0  0  0  0  0
    2.2557   -0.3866   -1.6872 H   0  0  0  0  0
    3.7688    1.4020   -2.4609 H   0  0  0  0  0
    5.7839    1.3306    1.3486 H   0  0  0  0  0
    4.2904   -0.4409    2.1181 H   0  0  0  0  0
    6.5075    2.8753   -0.2498 H   0  0  0  0  0
    5.2134    3.4732   -1.3446 H   0  0  0  0  0
    7.7945    3.8972   -1.8494 H   0  0  0  0  0
    7.0348    3.8939   -3.4777 H   0  0  0  0  0
    9.6953    0.7117   -2.2966 H   0  0  0  0  0
    9.1727    2.0055   -1.1665 H   0  0  0  0  0
    7.3451    0.5338   -0.9876 H   0  0  0  0  0
    5.6735    0.7804   -4.0278 H   0  0  0  0  0
    9.1925    4.7839   -4.6538 H   0  0  0  0  0
    8.3593    2.6618   -5.2384 H   0  0  0  0  0
    9.4309    1.4163   -4.8069 H   0  0  0  0  0
    0.1158   -5.2776   -0.0948 H   0  0  0  0  0
    0.9361    2.4801   -2.4238 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  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 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 38  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543097

>  <PubChem CID>
45260489

>  <Formula>
C14H20Cl2N2O5

>  <Molecular Weight>
367.223000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C14H18N2O5.2ClH/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);2*1H/t11-,14-;;/m1../s1

>  <InChI Key>
HJILFVYUDDEKCN-WGSPLUPMSA-N

