
 CHEMBL544272

 43 42  0  0  0  0  0  0  0  0999 V2000
   -0.3414   -1.6957    2.7383 C   0  0  0  0  0
   -0.7608   -0.4079    2.0261 C   0  0  0  0  0
    0.0721   -0.3561    0.8062 N   0  0  0  0  0
    1.3205   -1.1014    1.1377 C   0  0  0  0  0
    1.1771   -1.7177    2.5490 C   0  0  0  0  0
    1.9407   -0.9010    3.5876 C   0  0  0  0  0
    1.3662   -0.4051    4.5439 O   0  0  0  0  0
    3.2832   -0.7775    3.4953 O   0  0  0  0  0
    1.7024   -3.0890    2.5867 N   0  0  0  0  0
   -0.6479   -0.9787   -0.3335 C   0  0  0  0  0
    0.1843   -0.9638   -1.5936 C   0  0  0  0  0
    0.5875   -2.1727   -2.1809 C   0  0  0  0  0
    1.3795   -2.1776   -3.3398 C   0  0  0  0  0
    1.7540   -0.9493   -3.9168 C   0  0  0  0  0
    1.3498    0.2706   -3.3429 C   0  0  0  0  0
    0.5663    0.2520   -2.1736 C   0  0  0  0  0
    1.7333    1.5098   -3.9406 N   0  0  0  0  0
    1.3879    2.5466   -3.4586 O   0  0  0  0  0
    2.4654    1.5228   -5.0347 O   0  0  0  0  0
    1.8005   -3.4134   -3.9171 N   0  0  0  0  0
    2.4812   -3.4222   -4.9003 O   0  0  0  0  0
    1.4590   -4.5587   -3.3643 O   0  0  0  0  0
   -0.5477    0.8356    2.8581 C   0  0  0  0  0
   -1.1467    0.9662    3.9160 O   0  0  0  0  0
    0.2832    1.8121    2.4317 O   0  0  0  0  0
    4.3868   -3.3151    0.2021 Cl  0  0  0  0  0
    4.5846    1.5251    1.0508 Cl  0  0  0  0  0
   -0.7077   -1.8306    3.7787 H   0  0  0  0  0
   -0.7722   -2.5274    2.1385 H   0  0  0  0  0
   -1.8535   -0.4264    1.8060 H   0  0  0  0  0
    1.4989   -1.9183    0.4079 H   0  0  0  0  0
    2.2086   -0.4398    1.0493 H   0  0  0  0  0
    3.7805   -1.1929    2.7765 H   0  0  0  0  0
    1.2486   -3.6810    1.8514 H   0  0  0  0  0
    1.4978   -3.5222    3.5163 H   0  0  0  0  0
   -1.5905   -0.4248   -0.5380 H   0  0  0  0  0
   -0.9300   -2.0249   -0.0793 H   0  0  0  0  0
    0.2947   -3.1103   -1.7247 H   0  0  0  0  0
    2.3621   -0.9443   -4.8122 H   0  0  0  0  0
    0.2495    1.1802   -1.7139 H   0  0  0  0  0
    0.4194    2.6159    2.9536 H   0  0  0  0  0
    3.2622   -3.5116   -0.5649 H   0  0  0  0  0
    5.0869    0.2881    0.7189 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
  2  3  1  0  0  0
  2 23  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
  4 31  1  0  0  0
  4 32  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 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 40  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
 27 43  1  0  0  0
M  CHG  4  17   1  19  -1  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL544272

>  <PubChem CID>
45260404

>  <Formula>
C13H16Cl2N4O8

>  <Molecular Weight>
427.191000

>  <IUPAC Name>
(2R,4R)-4-amino-1-[(3,5-dinitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid;dihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1C(N(CC1(C(=O)O)N)CC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O.Cl.Cl

>  <Isomeric SMILES>
C1[C@@H](N(C[C@]1(C(=O)O)N)CC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C13H14N4O8.2ClH/c14-13(12(20)21)4-10(11(18)19)15(6-13)5-7-1-8(16(22)23)3-9(2-7)17(24)25;;/h1-3,10H,4-6,14H2,(H,18,19)(H,20,21);2*1H/t10-,13-;;/m1../s1

>  <InChI Key>
XMVDGGXVUPQJCP-OWVUFADGSA-N

