
 MLS000058898

 40 40  0  0  0  0  0  0  0  0999 V2000
    6.0577   -1.4505    1.1003 C   0  0  0  0  0
    5.7854   -0.8826   -0.2852 C   0  0  0  0  0
    5.7456    0.6447   -0.3288 C   0  0  0  0  0
    7.3735    1.4085   -0.0302 S   0  0  0  0  0
    6.9682    3.1207   -0.1645 C   0  0  0  0  0
    5.7268    3.4111   -0.3689 N   0  0  0  0  0
    5.4002    4.7166   -0.5219 C   0  0  0  0  0
    6.2364    5.7402   -0.3385 C   0  0  0  0  0
    7.6029    5.3861    0.1098 C   0  0  0  0  0
    8.3260    6.2686    0.5702 O   0  0  0  0  0
    7.9797    4.0599   -0.0377 N   0  0  0  0  0
    9.4198    3.7279    0.1430 C   0  0  0  0  0
   10.3249    4.6105   -0.7356 C   0  0  0  0  0
    9.8214    3.7504    1.6321 C   0  0  0  0  0
   11.2638    3.3304    1.8810 C   0  0  0  0  0
    5.9021    7.1900   -0.5278 C   0  0  0  0  0
    6.6557    7.7977   -1.7058 C   0  0  0  0  0
    4.1048    4.9360   -0.9094 O   0  0  0  0  0
    5.9564   -2.5405    1.0838 H   0  0  0  0  0
    5.3448   -1.0577    1.8325 H   0  0  0  0  0
    7.0698   -1.2158    1.4419 H   0  0  0  0  0
    4.8073   -1.2545   -0.6155 H   0  0  0  0  0
    6.5215   -1.2707   -0.9990 H   0  0  0  0  0
    5.0295    1.0110    0.4148 H   0  0  0  0  0
    5.3964    0.9530   -1.3203 H   0  0  0  0  0
    9.5880    2.7136   -0.2288 H   0  0  0  0  0
   10.4641    5.6124   -0.3192 H   0  0  0  0  0
    9.9071    4.7166   -1.7431 H   0  0  0  0  0
   11.3195    4.1642   -0.8390 H   0  0  0  0  0
    9.1616    3.0778    2.1934 H   0  0  0  0  0
    9.6732    4.7483    2.0587 H   0  0  0  0  0
   11.4532    2.3240    1.4955 H   0  0  0  0  0
   11.4732    3.3279    2.9556 H   0  0  0  0  0
   11.9707    4.0216    1.4123 H   0  0  0  0  0
    6.1303    7.7497    0.3869 H   0  0  0  0  0
    4.8280    7.3235   -0.7022 H   0  0  0  0  0
    7.7361    7.8126   -1.5283 H   0  0  0  0  0
    6.3329    8.8309   -1.8681 H   0  0  0  0  0
    6.4718    7.2354   -2.6274 H   0  0  0  0  0
    3.7396    4.0337   -0.9418 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
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 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
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 18 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000058898

>  <PubChem CID>
135458801

>  <Formula>
C13H22N2O2S

>  <Molecular Weight>
270.391000

>  <IUPAC Name>
3-butan-2-yl-5-ethyl-6-hydroxy-2-propylsulfanylpyrimidin-4-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCSC1=NC(=C(C(=O)N1C(C)CC)CC)O

>  <Isomeric SMILES>
CCCSC1=NC(=C(C(=O)N1C(C)CC)CC)O

>  <InChI Std. ID>
InChI=1S/C13H22N2O2S/c1-5-8-18-13-14-11(16)10(7-3)12(17)15(13)9(4)6-2/h9,16H,5-8H2,1-4H3

>  <InChI Key>
BKSVBBOOWFNSIG-UHFFFAOYSA-N

