
 CHEMBL544508

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.2844   -0.3995    2.9985 C   0  0  0  0  0
    0.2013    0.1871    2.0934 C   0  0  0  0  0
    0.5305   -0.2534    0.7075 N   0  0  0  0  0
    2.0137   -0.2107    0.6787 C   0  0  0  0  0
    2.5026   -0.6104    2.0853 C   0  0  0  0  0
    3.6856    0.2897    2.4807 C   0  0  0  0  0
    3.6339    1.3611    3.0577 O   0  0  0  0  0
    4.8841   -0.2255    2.1115 O   0  0  0  0  0
    2.9247   -2.0392    2.1307 N   0  0  0  0  0
    0.0649   -1.6264    0.4259 C   0  0  0  0  0
   -1.4424   -1.7335    0.3168 C   0  0  0  0  0
   -2.1044   -1.0752   -0.7334 C   0  0  0  0  0
   -3.4952   -1.1523   -0.8691 C   0  0  0  0  0
   -4.2569   -1.8809    0.0451 C   0  0  0  0  0
   -3.6308   -2.5377    1.1010 C   0  0  0  0  0
   -2.2369   -2.4613    1.2201 C   0  0  0  0  0
   -1.6356   -3.1634    2.3362 N   0  0  0  0  0
   -1.7906   -2.6672    3.4599 O   0  0  0  0  0
   -1.0248   -4.2091    2.0818 O   0  0  0  0  0
    0.1839    1.7199    2.1924 C   0  0  0  0  0
    0.7315    2.5310    1.4640 O   0  0  0  0  0
   -0.5222    2.1502    3.2620 O   0  0  0  0  0
    1.5029    0.2389    3.8615 H   0  0  0  0  0
    0.9272   -1.3565    3.4004 H   0  0  0  0  0
   -0.8003   -0.1393    2.3926 H   0  0  0  0  0
    2.4339   -0.8409   -0.1155 H   0  0  0  0  0
    2.3319    0.8094    0.4280 H   0  0  0  0  0
    5.5315    0.4417    2.4255 H   0  0  0  0  0
    3.8077   -2.1108    1.6150 H   0  0  0  0  0
    3.1678   -2.2819    3.0922 H   0  0  0  0  0
    0.4630   -2.3469    1.1435 H   0  0  0  0  0
    0.4616   -1.9414   -0.5496 H   0  0  0  0  0
   -1.5318   -0.4898   -1.4524 H   0  0  0  0  0
   -3.9852   -0.6360   -1.6921 H   0  0  0  0  0
   -5.3374   -1.9324   -0.0662 H   0  0  0  0  0
   -4.2233   -3.1012    1.8181 H   0  0  0  0  0
   -0.4467    3.1263    3.2070 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 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  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 37  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
CHEMBL544508

>  <PubChem CID>
10474978

>  <Formula>
C13H15N3O6

>  <Molecular Weight>
309.278000

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

>  <InChI Key>
DQMVLUXFRLQZJH-ZWNOBZJWSA-N

