
 CHEMBL3828642

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4528   -1.9828   -0.8949 C   0  0  0  0  0
    4.0959   -1.0760   -0.1936 C   0  0  0  0  0
    3.6675    0.0336    0.6709 C   0  0  0  0  0
    4.1492    1.3913    0.1549 C   0  0  0  0  0
    5.6697    1.5364    0.2380 C   0  0  0  0  0
    6.1614    3.2061   -0.2952 S   0  0  0  0  0
    7.8849    3.0983   -0.1067 C   0  0  0  0  0
    8.4876    2.0484    0.3328 N   0  0  0  0  0
    9.8497    2.1089    0.4281 C   0  0  0  0  0
   10.5748    3.1847    0.0990 C   0  0  0  0  0
    9.8606    4.3705   -0.3953 C   0  0  0  0  0
   10.4624    5.3897   -0.7087 O   0  0  0  0  0
    8.5109    4.2451   -0.4727 N   0  0  0  0  0
   10.4579    0.9655    0.8972 O   0  0  0  0  0
    4.7758   -2.7872   -1.5156 H   0  0  0  0  0
    4.0277   -0.1282    1.6934 H   0  0  0  0  0
    2.5721    0.0435    0.7194 H   0  0  0  0  0
    3.6718    2.1710    0.7625 H   0  0  0  0  0
    3.8112    1.5340   -0.8798 H   0  0  0  0  0
    6.1607    0.8012   -0.4074 H   0  0  0  0  0
    6.0036    1.3766    1.2688 H   0  0  0  0  0
   11.6501    3.2462    0.1705 H   0  0  0  0  0
    7.9692    5.0269   -0.8055 H   0  0  0  0  0
   11.4172    1.1031    0.9246 H   0  0  0  0  0
  1  2  3  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 21  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 22  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3828642

>  <PubChem CID>
127045479

>  <Formula>
C9H10N2O2S

>  <Molecular Weight>
210.251000

>  <IUPAC Name>
4-hydroxy-2-pent-4-ynylsulfanyl-1H-pyrimidin-6-one

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C#CCCCSC1=NC(=CC(=O)N1)O

>  <Isomeric SMILES>
C#CCCCSC1=NC(=CC(=O)N1)O

>  <InChI Std. ID>
InChI=1S/C9H10N2O2S/c1-2-3-4-5-14-9-10-7(12)6-8(13)11-9/h1,6H,3-5H2,(H2,10,11,12,13)

>  <InChI Key>
FRIJPFWSAQDIFE-UHFFFAOYSA-N

