
 CHEMBL140197

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.1171    0.3548   -0.1595 C   0  0  0  0  0
   -0.6077   -0.8233    0.4709 C   0  0  0  0  0
    0.8217   -0.9646    0.0114 C   0  0  0  0  0
    1.8106   -0.9927    1.0544 O   0  0  0  0  0
   -1.6723   -1.5760   -0.2170 C   0  0  0  0  0
   -1.6354   -1.9418   -1.3804 O   0  0  0  0  0
   -2.7332   -1.8332    0.5708 O   0  0  0  0  0
   -0.1864    0.8723   -1.5371 C   0  0  0  0  0
   -1.1970    2.0329   -1.5140 C   0  0  0  0  0
   -2.1291    2.1776   -0.7393 O   0  0  0  0  0
   -0.9906    2.9401   -2.4985 O   0  0  0  0  0
    1.1050    1.3082   -2.1210 N   0  0  0  0  0
    0.3924    1.1588    0.5172 H   0  0  0  0  0
   -0.7559   -0.7549    1.5455 H   0  0  0  0  0
    1.0153   -1.5581   -0.8781 H   0  0  0  0  0
    2.6839   -0.7461    0.7007 H   0  0  0  0  0
   -3.3449   -2.3281   -0.0123 H   0  0  0  0  0
   -0.6002    0.1025   -2.1932 H   0  0  0  0  0
   -1.7070    3.5964   -2.3644 H   0  0  0  0  0
    1.4484    2.1045   -1.5846 H   0  0  0  0  0
    0.8886    1.7024   -3.0410 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2 14  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4 16  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 17  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 19  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL140197

>  <PubChem CID>
44361401

>  <Formula>
C6H9NO5

>  <Molecular Weight>
175.140000

>  <IUPAC Name>
(1R,2S,3R)-2-[(S)-amino(carboxy)methyl]-3-hydroxycyclopropane-1-carboxylic acid

>  <XlogP>
-3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1(C(C1O)C(=O)O)C(C(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C6H9NO5/c7-3(6(11)12)1-2(4(1)8)5(9)10/h1-4,8H,7H2,(H,9,10)(H,11,12)/t1-,2+,3-,4+/m0/s1

>  <InChI Key>
LGSORWLWDBCUMM-NTAGLIMJSA-N

