
 CHEMBL544508

 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.4905   -0.9307    2.7266 C   0  0  0  0  0
   -1.2018    0.2321    1.7712 C   0  0  0  0  0
    0.0685   -0.1190    1.0976 N   0  0  0  0  0
    0.8598   -0.7133    2.1913 C   0  0  0  0  0
   -0.1036   -1.5085    3.0960 C   0  0  0  0  0
    0.2905   -1.3439    4.5540 C   0  0  0  0  0
   -0.4774   -0.8308    5.3550 O   0  0  0  0  0
    1.5038   -1.7704    4.9677 O   0  0  0  0  0
   -0.0678   -2.9321    2.7339 N   0  0  0  0  0
   -0.1507   -1.0465   -0.0395 C   0  0  0  0  0
    1.1521   -1.5374   -0.6494 C   0  0  0  0  0
    1.4133   -2.9219   -0.5741 C   0  0  0  0  0
    2.5854   -3.4620   -1.0933 C   0  0  0  0  0
    3.5225   -2.6370   -1.7001 C   0  0  0  0  0
    3.2953   -1.2661   -1.7938 C   0  0  0  0  0
    2.1151   -0.6817   -1.2795 C   0  0  0  0  0
    1.9321    0.7380   -1.4215 N   0  0  0  0  0
    2.7825    1.4006   -1.9365 O   0  0  0  0  0
    0.8229    1.3291   -1.0377 O   0  0  0  0  0
   -1.0867    1.5437    2.5229 C   0  0  0  0  0
   -2.0400    1.9519    3.1706 O   0  0  0  0  0
    0.0406    2.2846    2.4543 O   0  0  0  0  0
    6.4762   -5.1749   -2.1587 Cl  0  0  0  0  0
    5.4206   -0.6925    1.7188 Cl  0  0  0  0  0
   -2.2162   -0.7442    3.5471 H   0  0  0  0  0
   -2.0025   -1.6883    2.0937 H   0  0  0  0  0
   -2.0426    0.3768    1.0544 H   0  0  0  0  0
    1.7700   -1.2688    1.8788 H   0  0  0  0  0
    1.2601    0.1473    2.7718 H   0  0  0  0  0
    1.7794   -1.6798    5.8907 H   0  0  0  0  0
    0.8930   -3.3230    2.8719 H   0  0  0  0  0
   -0.7353   -3.4711    3.3330 H   0  0  0  0  0
   -0.7527   -0.5481   -0.8288 H   0  0  0  0  0
   -0.7554   -1.9172    0.2876 H   0  0  0  0  0
    0.7031   -3.5904   -0.1026 H   0  0  0  0  0
    2.7671   -4.5270   -1.0229 H   0  0  0  0  0
    4.4310   -3.0598   -2.1043 H   0  0  0  0  0
    4.0467   -0.6556   -2.2777 H   0  0  0  0  0
    0.1120    3.1294    2.9213 H   0  0  0  0  0
    6.3619   -4.4091   -1.0211 H   0  0  0  0  0
    4.4741    0.0238    2.4138 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 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  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
 22 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
CHEMBL544508

>  <PubChem CID>
10474977

>  <Formula>
C13H17Cl2N3O6

>  <Molecular Weight>
382.194000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C13H15N3O6.2ClH/c14-13(12(19)20)5-10(11(17)18)15(7-13)6-8-3-1-2-4-9(8)16(21)22;;/h1-4,10H,5-7,14H2,(H,17,18)(H,19,20);2*1H/t10-,13-;;/m1../s1

>  <InChI Key>
NASQFQUPWFWNSL-OWVUFADGSA-N

