
 CHEMBL3786938

 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.8387    0.5329    0.9150 C   0  0  0  0  0
   -1.2187   -0.9147    1.0433 C   0  0  0  0  0
    0.2614   -0.5229    0.8898 C   0  0  0  0  0
    1.0007   -0.7642   -0.4274 C   0  0  0  0  0
    1.9502    0.3671   -0.8669 C   0  0  0  0  0
    1.1836    1.5867   -1.3875 C   0  0  0  0  0
    1.2343    2.7228   -0.9412 O   0  0  0  0  0
    0.4273    1.3127   -2.4664 O   0  0  0  0  0
    2.9138    0.7647    0.1845 N   0  0  0  0  0
    1.0718   -0.7053    2.1301 C   0  0  0  0  0
    1.4163    0.2077    2.8624 O   0  0  0  0  0
    1.3588   -1.9929    2.3926 O   0  0  0  0  0
   -2.0065   -1.5683   -0.0192 C   0  0  0  0  0
   -2.1263   -1.1585   -1.1605 O   0  0  0  0  0
   -2.6363   -2.6784    0.4068 O   0  0  0  0  0
   -1.1184    1.0449    0.0014 H   0  0  0  0  0
   -0.9236    1.1630    1.7955 H   0  0  0  0  0
   -1.5177   -1.2363    2.0388 H   0  0  0  0  0
    0.2994   -0.9682   -1.2399 H   0  0  0  0  0
    1.5895   -1.6859   -0.3161 H   0  0  0  0  0
    2.5488    0.0053   -1.7127 H   0  0  0  0  0
   -0.0117    2.1587   -2.6890 H   0  0  0  0  0
    2.4005    1.2182    0.9499 H   0  0  0  0  0
    3.4934    1.5211   -0.1861 H   0  0  0  0  0
    1.9043   -1.9516    3.2035 H   0  0  0  0  0
   -3.1357   -2.9818   -0.3823 H   0  0  0  0  0
  1  3  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 10  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 21  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>
CHEMBL3786938

>  <PubChem CID>
127031290

>  <Formula>
C8H11NO6

>  <Molecular Weight>
217.177000

>  <IUPAC Name>
(1S,2R)-1-[(2S)-2-amino-2-carboxyethyl]cyclopropane-1,2-dicarboxylic acid

>  <XlogP>
-4.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C1(CC(C(=O)O)N)C(=O)O)C(=O)O

>  <Isomeric SMILES>
C1[C@H]([C@]1(C[C@@H](C(=O)O)N)C(=O)O)C(=O)O

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

>  <InChI Key>
BHSHZTNHTMTQFY-ZYYOCXGQSA-N

