
 CHEMBL3827914

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.1061   -0.8638    1.1499 C   0  0  0  0  0
    0.1199   -2.0462    1.1425 C   0  0  0  0  0
   -0.8397   -1.1727    0.2858 C   0  0  0  0  0
   -0.0923    0.0598    0.8631 C   0  0  0  0  0
   -0.7626   -1.3047   -1.2335 C   0  0  0  0  0
   -1.5308   -2.8663   -1.7503 S   0  0  0  0  0
   -1.3705   -2.7398   -3.4751 C   0  0  0  0  0
   -0.8941   -1.7032   -4.0708 N   0  0  0  0  0
   -0.8360   -1.7441   -5.4365 C   0  0  0  0  0
   -1.2384   -2.7880   -6.1701 C   0  0  0  0  0
   -1.7746   -3.9600   -5.4635 C   0  0  0  0  0
   -2.1582   -4.9498   -6.0743 O   0  0  0  0  0
   -1.8091   -3.8563   -4.1103 N   0  0  0  0  0
   -0.3261   -0.6144   -6.0375 O   0  0  0  0  0
    1.6266   -0.6864    2.0945 H   0  0  0  0  0
    1.8432   -0.8980    0.3397 H   0  0  0  0  0
   -0.2812   -2.2860    2.1346 H   0  0  0  0  0
    0.4954   -2.9654    0.6860 H   0  0  0  0  0
   -1.8823   -1.2134    0.6299 H   0  0  0  0  0
    0.1024    0.8832    0.1704 H   0  0  0  0  0
   -0.5563    0.4662    1.7696 H   0  0  0  0  0
    0.2754   -1.2788   -1.5813 H   0  0  0  0  0
   -1.3021   -0.4717   -1.6965 H   0  0  0  0  0
   -1.1988   -2.8334   -7.2485 H   0  0  0  0  0
   -2.1689   -4.6291   -3.5731 H   0  0  0  0  0
   -0.3340   -0.7348   -6.9996 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 19  1  0  0  0
  4 20  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827914

>  <PubChem CID>
127045482

>  <Formula>
C9H12N2O2S

>  <Molecular Weight>
212.267000

>  <IUPAC Name>
2-(cyclobutylmethylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(C1)CSC2=NC(=CC(=O)N2)O

>  <Isomeric SMILES>
C1CC(C1)CSC2=NC(=CC(=O)N2)O

>  <InChI Std. ID>
InChI=1S/C9H12N2O2S/c12-7-4-8(13)11-9(10-7)14-5-6-2-1-3-6/h4,6H,1-3,5H2,(H2,10,11,12,13)

>  <InChI Key>
DRKNCMSRTYQRRS-UHFFFAOYSA-N

