
 CHEMBL539760

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.1132   -0.4243    2.7033 C   0  0  0  0  0
    0.0471    0.3078    1.8917 C   0  0  0  0  0
    0.4923    0.2885    0.4601 N   0  0  0  0  0
    1.9793    0.3281    0.5452 C   0  0  0  0  0
    2.4014   -0.3246    1.8774 C   0  0  0  0  0
    3.4227    0.5770    2.6021 C   0  0  0  0  0
    3.4278    1.7959    2.6360 O   0  0  0  0  0
    4.3462   -0.1207    3.3057 O   0  0  0  0  0
    3.0002   -1.6653    1.6382 N   0  0  0  0  0
    0.0676   -0.9492   -0.2304 C   0  0  0  0  0
   -1.4210   -1.0291   -0.5151 C   0  0  0  0  0
   -2.1811    0.1050   -0.8445 C   0  0  0  0  0
   -3.5472   -0.0236   -1.1392 C   0  0  0  0  0
   -4.1636   -1.2802   -1.1375 C   0  0  0  0  0
   -3.4066   -2.4118   -0.8393 C   0  0  0  0  0
   -2.0488   -2.2870   -0.5335 C   0  0  0  0  0
   -4.3376    1.1718   -1.4595 N   0  0  0  0  0
   -5.5322    1.0123   -1.7508 O   0  0  0  0  0
   -3.7640    2.2692   -1.4221 O   0  0  0  0  0
   -0.1243    1.7646    2.3548 C   0  0  0  0  0
   -0.2752    2.1089    3.5163 O   0  0  0  0  0
   -0.1412    2.6356    1.3149 O   0  0  0  0  0
    1.2335   -0.0148    3.7127 H   0  0  0  0  0
    0.7993   -1.4689    2.8249 H   0  0  0  0  0
   -0.9403   -0.1484    2.0202 H   0  0  0  0  0
    2.4563   -0.1402   -0.3257 H   0  0  0  0  0
    2.2849    1.3800    0.4973 H   0  0  0  0  0
    4.9138    0.5772    3.6975 H   0  0  0  0  0
    2.2817   -2.3842    1.5997 H   0  0  0  0  0
    3.5795   -1.8903    2.4555 H   0  0  0  0  0
    0.3769   -1.8363    0.3354 H   0  0  0  0  0
    0.5613   -1.0025   -1.2098 H   0  0  0  0  0
   -1.7065    1.0834   -0.8738 H   0  0  0  0  0
   -5.2200   -1.3940   -1.3722 H   0  0  0  0  0
   -3.8729   -3.3951   -0.8504 H   0  0  0  0  0
   -1.4781   -3.1892   -0.3168 H   0  0  0  0  0
    0.0226    2.1146    0.4943 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  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 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  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 37  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
CHEMBL539760

>  <PubChem CID>
10385210

>  <Formula>
C13H15N3O6

>  <Molecular Weight>
309.278000

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

>  <XlogP>
-4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

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

>  <InChI Key>
JKNQVGYOGNQKRM-ZWNOBZJWSA-N

