
 CHEMBL539760

 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.1278   -1.3394    0.3594 C   0  0  0  0  0
   -1.5747    0.0722    0.7082 C   0  0  0  0  0
   -0.4810    0.9426    0.2243 N   0  0  0  0  0
    0.7479    0.1820    0.5374 C   0  0  0  0  0
    0.3826   -1.3272    0.6331 C   0  0  0  0  0
    0.7489   -1.8802    2.0048 C   0  0  0  0  0
    1.9182   -1.8838    2.3632 O   0  0  0  0  0
   -0.2006   -2.3837    2.8233 O   0  0  0  0  0
    1.0659   -2.1016   -0.4100 N   0  0  0  0  0
   -0.5486    1.2387   -1.2257 C   0  0  0  0  0
   -1.7906    2.0167   -1.5750 C   0  0  0  0  0
   -2.7185    1.4928   -2.4899 C   0  0  0  0  0
   -3.8826    2.2111   -2.8181 C   0  0  0  0  0
   -4.1029    3.4659   -2.2174 C   0  0  0  0  0
   -3.1779    3.9868   -1.3088 C   0  0  0  0  0
   -2.0262    3.2668   -0.9871 C   0  0  0  0  0
   -4.8245    1.6710   -3.7461 N   0  0  0  0  0
   -5.8144    2.2779   -4.0242 O   0  0  0  0  0
   -4.6139    0.4963   -4.3022 O   0  0  0  0  0
   -1.7862    0.2555    2.1966 C   0  0  0  0  0
   -2.6301   -0.4135    2.7746 O   0  0  0  0  0
   -1.0712    1.1731    2.8841 O   0  0  0  0  0
    2.0097   -0.2962   -3.4547 Cl  0  0  0  0  0
    2.2024   -3.8933   -4.6468 Cl  0  0  0  0  0
   -1.7109   -2.1832    0.7871 H   0  0  0  0  0
   -1.2729   -1.4183   -0.7395 H   0  0  0  0  0
   -2.5547    0.3018    0.2353 H   0  0  0  0  0
    1.5970    0.3941   -0.1499 H   0  0  0  0  0
    1.0962    0.5464    1.5292 H   0  0  0  0  0
    0.0280   -2.7470    3.6905 H   0  0  0  0  0
    2.1035   -2.0417   -0.2908 H   0  0  0  0  0
    0.7788   -3.1066   -0.3576 H   0  0  0  0  0
   -0.4827    0.3085   -1.8287 H   0  0  0  0  0
    0.3245    1.8659   -1.5117 H   0  0  0  0  0
   -2.5340    0.5263   -2.9414 H   0  0  0  0  0
   -4.9898    4.0409   -2.4513 H   0  0  0  0  0
   -3.3553    4.9518   -0.8521 H   0  0  0  0  0
   -1.3169    3.6803   -0.2808 H   0  0  0  0  0
   -1.2091    1.3077    3.8324 H   0  0  0  0  0
    2.7509   -0.2735   -2.2968 H   0  0  0  0  0
    3.1230   -3.3112   -3.8065 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 17  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  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>
CHEMBL539760

>  <PubChem CID>
10385209

>  <Formula>
C13H17Cl2N3O6

>  <Molecular Weight>
382.194000

>  <IUPAC Name>
(2R,4R)-4-amino-1-[(3-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)6-8-2-1-3-9(4-8)16(21)22;;/h1-4,10H,5-7,14H2,(H,17,18)(H,19,20);2*1H/t10-,13-;;/m1../s1

>  <InChI Key>
BYTSJQKULCNAGK-OWVUFADGSA-N

