
 SMR000091904

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.3322    0.4735    0.9453 C   0  0  0  0  0
    2.8046    0.7909    0.7359 C   0  0  0  0  0
    3.1812    2.1377    1.3606 C   0  0  0  0  0
    4.6742    2.4598    1.2627 C   0  0  0  0  0
    5.2024    2.7486   -0.4554 S   0  0  0  0  0
    6.9417    2.9152   -0.2532 C   0  0  0  0  0
    7.4099    2.9232    0.9504 N   0  0  0  0  0
    8.7504    3.0501    1.1235 C   0  0  0  0  0
    9.6168    3.1597    0.1164 C   0  0  0  0  0
    9.0925    3.1404   -1.2557 C   0  0  0  0  0
    9.8986    3.2152   -2.1812 O   0  0  0  0  0
    7.7224    3.0265   -1.3910 N   0  0  0  0  0
    7.2031    3.0379   -2.7568 C   0  0  0  0  0
    6.8102    4.4427   -3.1262 C   0  0  0  0  0
    7.5876    5.2872   -3.8179 C   0  0  0  0  0
    9.1809    3.0565    2.4307 O   0  0  0  0  0
    1.0817   -0.4837    0.4772 H   0  0  0  0  0
    0.6975    1.2462    0.4999 H   0  0  0  0  0
    1.0935    0.4030    2.0112 H   0  0  0  0  0
    3.0103    0.7934   -0.3397 H   0  0  0  0  0
    3.4103   -0.0073    1.1807 H   0  0  0  0  0
    2.9117    2.1163    2.4246 H   0  0  0  0  0
    2.5883    2.9426    0.9082 H   0  0  0  0  0
    5.2519    1.6360    1.6955 H   0  0  0  0  0
    4.8792    3.3653    1.8444 H   0  0  0  0  0
   10.6846    3.2578    0.2363 H   0  0  0  0  0
    6.3448    2.3679   -2.8624 H   0  0  0  0  0
    7.9620    2.6603   -3.4526 H   0  0  0  0  0
    5.8172    4.7701   -2.8264 H   0  0  0  0  0
    8.5881    5.0058   -4.1368 H   0  0  0  0  0
    7.2450    6.2873   -4.0636 H   0  0  0  0  0
   10.1452    3.1571    2.4476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
M  END

>  <Chemical Name>
SMR000091904

>  <PubChem CID>
135406754

>  <Formula>
C11H16N2O2S

>  <Molecular Weight>
240.321000

>  <IUPAC Name>
2-butylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCSC1=NC(=CC(=O)N1CC=C)O

>  <Isomeric SMILES>
CCCCSC1=NC(=CC(=O)N1CC=C)O

>  <InChI Std. ID>
InChI=1S/C11H16N2O2S/c1-3-5-7-16-11-12-9(14)8-10(15)13(11)6-4-2/h4,8,14H,2-3,5-7H2,1H3

>  <InChI Key>
BXPFOURZBFIMBA-UHFFFAOYSA-N

