
 CHEMBL131922

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.0684    0.0360   -0.0687 C   0  0  0  0  0
    0.3547    1.3714    0.1440 C   0  0  0  0  0
   -1.1767    1.2820    0.0739 C   0  0  0  0  0
   -1.7895    2.6266    0.4987 C   0  0  0  0  0
   -1.5577    3.2305    1.5333 O   0  0  0  0  0
   -2.6697    3.1325   -0.3944 O   0  0  0  0  0
   -1.6232    0.8921   -1.2845 N   0  0  0  0  0
    0.9656   -0.4550   -1.4822 C   0  0  0  0  0
    1.4349    0.1936   -2.5119 N   0  0  0  0  0
    1.0807   -0.7106   -3.8912 S   0  0  0  0  0
    0.3010   -1.9761   -3.1125 N   0  0  0  0  0
    0.2964   -1.8000   -1.7608 C   0  0  0  0  0
   -0.1062   -2.5602   -0.9059 O   0  0  0  0  0
    2.1355    0.1627    0.1491 H   0  0  0  0  0
    0.6852   -0.7145    0.6293 H   0  0  0  0  0
    0.7188    2.1164   -0.5762 H   0  0  0  0  0
    0.6423    1.7483    1.1344 H   0  0  0  0  0
   -1.5511    0.5285    0.7759 H   0  0  0  0  0
   -2.9588    3.9747    0.0166 H   0  0  0  0  0
   -1.2588    1.5804   -1.9496 H   0  0  0  0  0
   -2.6366    1.0377   -1.3241 H   0  0  0  0  0
   -0.0363   -2.8174   -3.5563 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>
CHEMBL131922

>  <PubChem CID>
10465478

>  <Formula>
C6H9N3O3S

>  <Molecular Weight>
203.216000

>  <IUPAC Name>
(2S)-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-/m0/s1

>  <InChI Key>
AJASJCCJLLTPOF-VKHMYHEASA-N

