
 CHEMBL329236

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.5162   -1.1289    0.5394 C   0  0  0  0  0
   -0.9969    0.3219    0.3859 C   0  0  0  0  0
    0.0749    1.0184   -0.4511 C   0  0  0  0  0
    1.3726    0.3370   -0.0341 C   0  0  0  0  0
    0.9993   -1.1309    0.2362 C   0  0  0  0  0
    1.7856   -1.7120    1.4286 C   0  0  0  0  0
    2.5635   -1.1290    2.1655 O   0  0  0  0  0
    1.5337   -3.0302    1.6169 O   0  0  0  0  0
    1.2810   -1.9417   -0.9715 N   0  0  0  0  0
   -0.1851    0.8537   -1.9274 C   0  0  0  0  0
   -0.7178   -0.1021   -2.4685 O   0  0  0  0  0
    0.2872    1.8834   -2.6526 O   0  0  0  0  0
   -1.1517    1.0097    1.7213 C   0  0  0  0  0
   -0.8668    0.5587    2.8178 O   0  0  0  0  0
   -1.6765    2.2435    1.6050 O   0  0  0  0  0
   -0.7499   -1.5502    1.5235 H   0  0  0  0  0
   -1.0585   -1.7548   -0.1823 H   0  0  0  0  0
   -1.9859    0.3295   -0.0892 H   0  0  0  0  0
    0.1198    2.0939   -0.2417 H   0  0  0  0  0
    2.1601    0.4373   -0.7910 H   0  0  0  0  0
    1.7517    0.8223    0.8738 H   0  0  0  0  0
    2.0988   -3.2576    2.3849 H   0  0  0  0  0
    0.6156   -1.7085   -1.7143 H   0  0  0  0  0
    1.0974   -2.9219   -0.7401 H   0  0  0  0  0
    0.0963    1.6440   -3.5838 H   0  0  0  0  0
   -1.7259    2.5734    2.5279 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 21  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 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 25  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL329236

>  <PubChem CID>
10656383

>  <Formula>
C8H11NO6

>  <Molecular Weight>
217.177000

>  <IUPAC Name>
(1S,2S)-4-aminocyclopentane-1,2,4-tricarboxylic acid

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C(CC1(C(=O)O)N)C(=O)O)C(=O)O

>  <Isomeric SMILES>
C1[C@@H]([C@H](CC1(C(=O)O)N)C(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C8H11NO6/c9-8(7(14)15)1-3(5(10)11)4(2-8)6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4-/m0/s1

>  <InChI Key>
FERIKTBTNCSGJS-IMJSIDKUSA-N

