
 CHEMBL180822

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.0366   -0.0428   -0.3914 C   0  0  0  0  0
    0.1667    1.0983    0.0213 C   0  0  0  0  0
    0.6135    2.5273    0.3215 C   0  0  0  0  0
   -0.1581    2.2132   -0.9513 C   0  0  0  0  0
   -1.5385    2.7135   -1.0944 C   0  0  0  0  0
   -2.4204    2.5727   -0.2635 O   0  0  0  0  0
   -1.7380    3.3862   -2.2416 O   0  0  0  0  0
    2.0105    3.0664    0.1980 C   0  0  0  0  0
    2.0971    4.5709    0.5167 C   0  0  0  0  0
    1.2386    5.4147    0.3170 O   0  0  0  0  0
    3.2962    4.9334    1.0317 O   0  0  0  0  0
    2.8697    2.2749    1.1147 N   0  0  0  0  0
    2.2757    0.3853   -0.9265 O   0  0  0  0  0
    1.2376   -0.6968    0.4636 H   0  0  0  0  0
    0.5262   -0.6402   -1.1534 H   0  0  0  0  0
   -0.6598    0.7186    0.6185 H   0  0  0  0  0
    0.0745    3.0148    1.1315 H   0  0  0  0  0
    0.4032    2.2125   -1.8824 H   0  0  0  0  0
   -2.6687    3.6841   -2.1786 H   0  0  0  0  0
    2.3965    2.9549   -0.8215 H   0  0  0  0  0
    3.2145    5.9047    1.1444 H   0  0  0  0  0
    2.5190    2.4106    2.0651 H   0  0  0  0  0
    3.7817    2.7464    1.1251 H   0  0  0  0  0
    2.7527    0.7898   -0.1692 H   0  0  0  0  0
  1 13  1  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 19  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 21  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180822

>  <PubChem CID>
44389027

>  <Formula>
C7H11NO5

>  <Molecular Weight>
189.167000

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

>  <XlogP>
-4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
C([C@@H]1[C@@H](C1C(=O)O)[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C7H11NO5/c8-5(7(12)13)3-2(1-9)4(3)6(10)11/h2-5,9H,1,8H2,(H,10,11)(H,12,13)/t2-,3+,4?,5+/m1/s1

>  <InChI Key>
CQOQGFPPQJNODN-UOFNXBMGSA-N

