
 D-Alanine, 3-sulfino-

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.7822    1.6210    0.5246 C   0  0  0  0  0
    0.4950    1.7406    1.3557 C   0  0  0  0  0
    0.4599    2.9748    2.2668 C   0  0  0  0  0
   -0.3538    3.8833    2.2608 O   0  0  0  0  0
    1.4796    2.9836    3.1571 O   0  0  0  0  0
    0.6872    0.5218    2.1898 N   0  0  0  0  0
   -0.8892    2.9669   -0.7108 S   0  0  0  0  0
    0.2446    2.8030   -1.6750 O   0  0  0  0  0
   -2.1574    2.3258   -1.4549 O   0  0  0  0  0
   -0.7927    0.6737   -0.0261 H   0  0  0  0  0
   -1.6810    1.6725    1.1500 H   0  0  0  0  0
    1.3662    1.8452    0.6988 H   0  0  0  0  0
    1.3627    3.8256    3.6474 H   0  0  0  0  0
   -0.0799    0.4462    2.8590 H   0  0  0  0  0
    1.5232    0.6785    2.7606 H   0  0  0  0  0
   -1.9161    2.2633   -2.4102 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 11  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 16  1  0  0  0
M  END

>  <Chemical Name>
D-Alanine, 3-sulfino-

>  <PubChem CID>
1602099

>  <Formula>
C3H7NO4S

>  <Molecular Weight>
153.152000

>  <IUPAC Name>
(2S)-2-amino-3-sulfinopropanoic acid

>  <XlogP>
-4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m1/s1

>  <InChI Key>
ADVPTQAUNPRNPO-UWTATZPHSA-N

