
 CHEMBL112504

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.0602   -0.5935    1.5644 C   0  0  0  0  0
    2.5870    0.6192    1.1146 C   0  0  0  0  0
    1.7659    1.4916    0.4050 C   0  0  0  0  0
    0.4722    1.2110    0.1255 N   0  0  0  0  0
   -0.0239    0.0258    0.5632 C   0  0  0  0  0
    0.7289   -0.8929    1.2758 C   0  0  0  0  0
    0.1297   -2.1490    1.7013 N   0  0  0  0  0
   -1.0546   -2.3523    1.4033 O   0  0  0  0  0
    0.8421   -2.9399    2.3341 O   0  0  0  0  0
    2.4471    3.0067   -0.2327 S   0  0  0  0  0
    0.9756    4.0894   -0.1030 C   0  0  0  0  0
    1.2412    5.4991   -0.6408 C   0  0  0  0  0
    2.2306    6.2742    0.1583 C   0  0  0  0  0
    2.1004    7.0914    1.2597 C   0  0  0  0  0
    3.3166    7.5972    1.6409 N   0  0  0  0  0
    4.1821    7.1017    0.7878 C   0  0  0  0  0
    3.5735    6.2966   -0.1307 N   0  0  0  0  0
    2.6932   -1.2816    2.1211 H   0  0  0  0  0
    3.6246    0.8711    1.3178 H   0  0  0  0  0
   -1.0654   -0.1479    0.3033 H   0  0  0  0  0
    0.6584    4.1324    0.9453 H   0  0  0  0  0
    0.1612    3.6499   -0.6895 H   0  0  0  0  0
    0.2917    6.0507   -0.6378 H   0  0  0  0  0
    1.5571    5.4507   -1.6912 H   0  0  0  0  0
    1.1971    7.3449    1.7994 H   0  0  0  0  0
    5.2479    7.2858    0.7843 H   0  0  0  0  0
    4.0348    5.7911   -0.8760 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  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 20  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 21  1  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 27  1  0  0  0
M  CHG  2   7   1   9  -1
M  END

>  <Chemical Name>
CHEMBL112504

>  <PubChem CID>
10220586

>  <Formula>
C10H10N4O2S

>  <Molecular Weight>
250.276000

>  <IUPAC Name>
2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-5-nitropyridine

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=NC=C1[N+](=O)[O-])SCCC2=CN=CN2

>  <Isomeric SMILES>
C1=CC(=NC=C1[N+](=O)[O-])SCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C10H10N4O2S/c15-14(16)9-1-2-10(12-6-9)17-4-3-8-5-11-7-13-8/h1-2,5-7H,3-4H2,(H,11,13)

>  <InChI Key>
BGSRSMTXDSZDMZ-UHFFFAOYSA-N

