
 taurine

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.3614   -0.3049   -0.1058 C   0  0  0  0  0
    0.1365    1.1801    0.1260 C   0  0  0  0  0
   -1.5501    1.6123   -0.2721 S   0  0  0  0  0
   -1.7659    1.5046   -1.6948 O   0  0  0  0  0
   -2.4491    1.0345    0.7006 O   0  0  0  0  0
   -1.4684    3.1824    0.0974 O   0  0  0  0  0
    1.7334   -0.7142    0.2029 N   0  0  0  0  0
   -0.3248   -0.8941    0.5125 H   0  0  0  0  0
    0.1460   -0.5654   -1.1479 H   0  0  0  0  0
    0.7885    1.7843   -0.5131 H   0  0  0  0  0
    0.3055    1.4476    1.1740 H   0  0  0  0  0
   -2.2168    3.3902    0.6981 H   0  0  0  0  0
    1.9674   -0.4908    1.1696 H   0  0  0  0  0
    2.3975   -0.2091   -0.3835 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 11  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  7 14  1  0  0  0
M  END

>  <Chemical Name>
taurine

>  <PubChem CID>
1123

>  <Formula>
C2H7NO3S

>  <Molecular Weight>
125.142000

>  <IUPAC Name>
2-aminoethanesulfonic acid

>  <XlogP>
-4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

>  <Isomeric SMILES>
C(CS(=O)(=O)O)N

>  <InChI Std. ID>
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

>  <InChI Key>
XOAAWQZATWQOTB-UHFFFAOYSA-N

