
 CHEMBL334842

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.1272   -0.5190   -0.5851 C   0  0  0  0  0
   -0.1458    0.6947    0.3063 C   0  0  0  0  0
   -1.6374    0.9636    0.5524 C   0  0  0  0  0
   -1.8373    1.9857    1.6840 C   0  0  0  0  0
   -1.0905    2.2046    2.6227 O   0  0  0  0  0
   -3.0195    2.6408    1.5916 O   0  0  0  0  0
   -2.2961    1.4372   -0.6872 N   0  0  0  0  0
   -0.3116   -0.3009   -2.0015 C   0  0  0  0  0
    0.3221    0.4656   -2.8441 N   0  0  0  0  0
   -0.5456    0.4602   -4.2916 S   0  0  0  0  0
   -1.7736   -0.5679   -3.7912 N   0  0  0  0  0
   -1.5802   -0.9874   -2.5088 C   0  0  0  0  0
   -2.2380   -1.7807   -1.8677 O   0  0  0  0  0
    1.2070   -0.7100   -0.6038 H   0  0  0  0  0
   -0.3471   -1.4151   -0.1729 H   0  0  0  0  0
    0.3323    1.5891   -0.1154 H   0  0  0  0  0
    0.3506    0.5147    1.2688 H   0  0  0  0  0
   -2.1318    0.0407    0.8769 H   0  0  0  0  0
   -3.0315    3.2142    2.3874 H   0  0  0  0  0
   -1.8581    2.3142   -0.9777 H   0  0  0  0  0
   -3.2523    1.7052   -0.4304 H   0  0  0  0  0
   -2.5522   -0.8712   -4.3569 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  2 17  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 19  1  0  0  0
  7 20  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 13  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL334842

>  <PubChem CID>
9837114

>  <Formula>
C6H9N3O3S

>  <Molecular Weight>
203.216000

>  <IUPAC Name>
(2R)-2-amino-4-(4-oxo-1,2,5-thiadiazol-3-yl)butanoic acid

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C(CC(C(=O)O)N)C1=NSNC1=O

>  <Isomeric SMILES>
C(C[C@H](C(=O)O)N)C1=NSNC1=O

>  <InChI Std. ID>
InChI=1S/C6H9N3O3S/c7-3(6(11)12)1-2-4-5(10)9-13-8-4/h3H,1-2,7H2,(H,9,10)(H,11,12)/t3-/m1/s1

>  <InChI Key>
AJASJCCJLLTPOF-GSVOUGTGSA-N

