
 CHEMBL1183133

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7662   -0.7303   -1.7146 C   0  0  0  0  0
    2.9553   -0.1819   -0.1904 S   0  0  0  0  0
    3.5494    1.5456   -0.1414 C   0  0  0  0  0
    5.0199    1.6491    0.0419 C   0  0  0  0  0
    5.8650    1.8107   -0.9869 N   0  0  0  0  0
    7.1176    1.8444   -0.3730 O   0  0  0  0  0
    6.8956    1.7137    0.9677 C   0  0  0  0  0
    5.6235    1.5982    1.2759 N   0  0  0  0  0
    8.0909    1.7258    1.8436 C   0  0  0  0  0
    7.8396    0.9501    3.1346 C   0  0  0  0  0
    9.0140    1.0653    3.9767 N   0  0  0  0  0
    9.7279    2.2251    3.9751 C   0  0  0  0  0
    9.5862    3.2316    3.1911 N   0  0  0  0  0
    8.4843    3.1585    2.2131 C   0  0  0  0  0
    3.4028   -1.7294   -1.9693 H   0  0  0  0  0
    4.8486   -0.7898   -1.5792 H   0  0  0  0  0
    3.5292   -0.0559   -2.5414 H   0  0  0  0  0
    3.0482    2.0405    0.6972 H   0  0  0  0  0
    3.2270    2.0604   -1.0526 H   0  0  0  0  0
    8.9303    1.2572    1.3113 H   0  0  0  0  0
    7.6469   -0.1072    2.9214 H   0  0  0  0  0
    6.9687    1.3383    3.6771 H   0  0  0  0  0
    9.0243    0.5058    4.8241 H   0  0  0  0  0
   10.5180    2.2400    4.7443 H   0  0  0  0  0
    7.6268    3.7122    2.6167 H   0  0  0  0  0
    8.7992    3.6937    1.3090 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  3 19  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  2  0  0  0
 12 24  1  0  0  0
 13 14  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1183133

>  <PubChem CID>
10727260

>  <Formula>
C8H12N4OS

>  <Molecular Weight>
212.271000

>  <IUPAC Name>
3-(methylsulfanylmethyl)-5-(1,4,5,6-tetrahydropyrimidin-5-yl)-1,2,4-oxadiazole

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CSCC1=NOC(=N1)C2CNC=NC2

>  <Isomeric SMILES>
CSCC1=NOC(=N1)C2CNC=NC2

>  <InChI Std. ID>
InChI=1S/C8H12N4OS/c1-14-4-7-11-8(13-12-7)6-2-9-5-10-3-6/h5-6H,2-4H2,1H3,(H,9,10)

>  <InChI Key>
CWNXCRZJZQAFDR-UHFFFAOYSA-N

