
 CHEMBL112576

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.2029   -1.3638   -0.6330 C   0  0  0  0  0
   -1.9965    0.0029   -0.8319 C   0  0  0  0  0
   -0.7540    0.5515   -0.5279 C   0  0  0  0  0
    0.2769   -0.1916   -0.0604 N   0  0  0  0  0
    0.0631   -1.5199    0.1229 C   0  0  0  0  0
   -1.1484   -2.1357   -0.1442 C   0  0  0  0  0
   -1.3047   -3.5641    0.0869 N   0  0  0  0  0
   -0.3220   -4.1893    0.5096 O   0  0  0  0  0
   -2.4107   -4.0666   -0.1518 O   0  0  0  0  0
   -0.4868    2.2907   -0.7914 S   0  0  0  0  0
    0.8918    2.5705    0.3650 C   0  0  0  0  0
    1.2743    4.0052    0.3854 C   0  0  0  0  0
    1.2400    4.9550    1.3843 C   0  0  0  0  0
    1.7325    6.1539    0.9377 N   0  0  0  0  0
    2.0602    5.9494   -0.3167 C   0  0  0  0  0
    1.8058    4.6636   -0.6973 N   0  0  0  0  0
   -3.1728   -1.8002   -0.8597 H   0  0  0  0  0
   -2.8017    0.6240   -1.2140 H   0  0  0  0  0
    0.9254   -2.0659    0.5004 H   0  0  0  0  0
    1.7583    1.9718    0.0657 H   0  0  0  0  0
    0.5860    2.2537    1.3689 H   0  0  0  0  0
    0.8915    4.8384    2.4025 H   0  0  0  0  0
    2.4801    6.6840   -0.9907 H   0  0  0  0  0
    1.9621    4.2733   -1.6169 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 21  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 24  1  0  0  0
M  CHG  2   7   1   9  -1
M  END

>  <Chemical Name>
CHEMBL112576

>  <PubChem CID>
10331662

>  <Formula>
C9H8N4O2S

>  <Molecular Weight>
236.249000

>  <IUPAC Name>
2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=NC=C1[N+](=O)[O-])SCC2=CN=CN2

>  <Isomeric SMILES>
C1=CC(=NC=C1[N+](=O)[O-])SCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C9H8N4O2S/c14-13(15)8-1-2-9(11-4-8)16-5-7-3-10-6-12-7/h1-4,6H,5H2,(H,10,12)

>  <InChI Key>
AYCCHKHRXVVMGA-UHFFFAOYSA-N

