
 AC1M0X0O

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.0201   -1.4596    6.0563 C   0  0  0  0  0
   -1.5887   -0.2573    6.4692 C   0  0  0  0  0
   -2.1580    0.5776    5.5180 C   0  0  0  0  0
   -2.1769    0.2017    4.2357 N   0  0  0  0  0
   -2.5524    0.8818    3.5345 H   0  0  0  0  0
   -1.6319   -0.9416    3.7831 C   0  0  0  0  0
   -1.0346   -1.8044    4.7055 C   0  0  0  0  0
   -1.6699   -1.2111    2.3058 C   0  0  0  0  0
   -0.3409   -1.0175    1.5722 C   0  0  0  0  0
    0.5713    0.5381    1.8598 S   0  0  0  0  0
   -0.5469    1.7832    1.0916 C   0  0  0  0  0
   -1.3919    2.3449    2.2333 C   0  0  0  0  0
   -0.9146    3.2696    2.9354 O   0  0  0  0  0
   -2.4810    1.7132    2.4643 O   0  0  0  0  0
   -0.5464   -2.1166    6.7833 H   0  0  0  0  0
   -1.5660    0.0388    7.5142 H   0  0  0  0  0
   -2.5860    1.5495    5.7335 H   0  0  0  0  0
   -0.5666   -2.7283    4.3759 H   0  0  0  0  0
   -2.4501   -0.6121    1.8259 H   0  0  0  0  0
   -1.9978   -2.2491    2.1609 H   0  0  0  0  0
   -0.4921   -1.1393    0.4940 H   0  0  0  0  0
    0.3427   -1.8191    1.8762 H   0  0  0  0  0
   -1.1598    1.3286    0.3070 H   0  0  0  0  0
    0.0593    2.5775    0.6476 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
M  CHG  2   4   1  14  -1
M  END

>  <Chemical Name>
AC1M0X0O

>  <PubChem CID>
2058389

>  <Formula>
C9H11NO2S

>  <Molecular Weight>
197.252000

>  <IUPAC Name>
2-(2-pyridin-1-ium-2-ylethylsulfanyl)acetate

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=[NH+]C(=C1)CCSCC(=O)[O-]

>  <Isomeric SMILES>
C1=CC=[NH+]C(=C1)CCSCC(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C9H11NO2S/c11-9(12)7-13-6-4-8-3-1-2-5-10-8/h1-3,5H,4,6-7H2,(H,11,12)

>  <InChI Key>
AXZGRWHZPFHEOQ-UHFFFAOYSA-N

