
 CHEMBL3828033

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4748    6.9405   -3.3274 C   0  0  0  0  0
    4.5947    6.7757   -2.3119 C   0  0  0  0  0
    4.8188    5.3265   -1.9934 C   0  0  0  0  0
    4.5094    4.7678   -0.8133 C   0  0  0  0  0
    4.6981    3.3081   -0.4980 C   0  0  0  0  0
    5.8737    3.0167    0.4381 C   0  0  0  0  0
    5.6449    3.7255    2.1034 S   0  0  0  0  0
    7.1269    3.2050    2.8424 C   0  0  0  0  0
    7.7685    2.1536    2.4596 N   0  0  0  0  0
    8.9176    1.8514    3.1343 C   0  0  0  0  0
    9.4064    2.5834    4.1426 C   0  0  0  0  0
    8.6586    3.7823    4.5487 C   0  0  0  0  0
    9.0592    4.5050    5.4509 O   0  0  0  0  0
    7.5152    4.0170    3.8553 N   0  0  0  0  0
    9.5683    0.7148    2.7064 O   0  0  0  0  0
    3.3364    7.9982   -3.5709 H   0  0  0  0  0
    2.5285    6.5569   -2.9332 H   0  0  0  0  0
    3.6990    6.4048   -4.2563 H   0  0  0  0  0
    4.3510    7.3454   -1.4072 H   0  0  0  0  0
    5.5232    7.1993   -2.7128 H   0  0  0  0  0
    5.2584    4.7200   -2.7819 H   0  0  0  0  0
    4.0625    5.3784   -0.0301 H   0  0  0  0  0
    4.8609    2.7509   -1.4297 H   0  0  0  0  0
    3.7664    2.9143   -0.0738 H   0  0  0  0  0
    6.8018    3.4124    0.0091 H   0  0  0  0  0
    5.9793    1.9301    0.5299 H   0  0  0  0  0
   10.3136    2.3579    4.6813 H   0  0  0  0  0
    6.9611    4.8247    4.0898 H   0  0  0  0  0
   10.3555    0.5737    3.2542 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3828033

>  <PubChem CID>
127045481

>  <Formula>
C10H14N2O2S

>  <Molecular Weight>
226.294000

>  <IUPAC Name>
2-[(Z)-hex-3-enyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC=CCCSC1=NC(=CC(=O)N1)O

>  <Isomeric SMILES>
CC/C=C\CCSC1=NC(=CC(=O)N1)O

>  <InChI Std. ID>
InChI=1S/C10H14N2O2S/c1-2-3-4-5-6-15-10-11-8(13)7-9(14)12-10/h3-4,7H,2,5-6H2,1H3,(H2,11,12,13,14)/b4-3-

>  <InChI Key>
CBLJETOONBDEQN-ARJAWSKDSA-N

