
 MLS000068716

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.8232    0.4353    3.2031 C   0  0  0  0  0
    0.5384    0.5960    2.5973 C   0  0  0  0  0
    0.9950    1.8469    2.2417 C   0  0  0  0  0
    2.2644    1.9015    1.7113 C   0  0  0  0  0
    3.0360    0.8184    1.5267 N   0  0  0  0  0
    2.5007   -0.3542    1.8890 C   0  0  0  0  0
    1.2766   -0.5174    2.4183 N   0  0  0  0  0
    3.4751   -1.8068    1.5870 S   0  0  0  0  0
    3.3819   -2.5597    3.2366 C   0  0  0  0  0
    4.2106   -1.7555    4.2252 C   0  0  0  0  0
    3.9166   -0.5905    4.5054 O   0  0  0  0  0
    5.4109   -2.3600    4.8919 C   0  0  0  0  0
    5.9194   -3.6308    4.5961 C   0  0  0  0  0
    7.0576   -4.1074    5.2587 C   0  0  0  0  0
    7.6985   -3.3218    6.2146 C   0  0  0  0  0
    7.2029   -2.0577    6.5166 C   0  0  0  0  0
    6.0661   -1.5815    5.8609 C   0  0  0  0  0
    2.9373    3.4672    1.2000 S   0  0  0  0  0
    4.4552    3.4631    2.2032 C   0  0  0  0  0
    4.1104    3.7218    3.6588 C   0  0  0  0  0
    3.8915    4.8437    4.1117 O   0  0  0  0  0
    4.0401    2.6274    4.4671 N   0  0  0  0  0
   -1.0311   -0.6168    3.4226 H   0  0  0  0  0
   -1.5899    0.7979    2.5115 H   0  0  0  0  0
   -0.8888    0.9979    4.1397 H   0  0  0  0  0
    0.3929    2.7360    2.3793 H   0  0  0  0  0
    3.7200   -3.5900    3.1412 H   0  0  0  0  0
    2.3511   -2.6166    3.6012 H   0  0  0  0  0
    5.4751   -4.2819    3.8516 H   0  0  0  0  0
    7.4507   -5.0942    5.0226 H   0  0  0  0  0
    8.5867   -3.6926    6.7206 H   0  0  0  0  0
    7.7004   -1.4376    7.2582 H   0  0  0  0  0
    5.6972   -0.5881    6.1113 H   0  0  0  0  0
    5.1100    4.2702    1.8582 H   0  0  0  0  0
    5.0110    2.5271    2.0935 H   0  0  0  0  0
    4.0428    1.6685    4.1246 H   0  0  0  0  0
    3.7510    2.7745    5.4247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 36  1  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
MLS000068716

>  <PubChem CID>
652313

>  <Formula>
C15H15N3O2S2

>  <Molecular Weight>
333.424000

>  <IUPAC Name>
2-(6-methyl-2-phenacylsulfanylpyrimidin-4-yl)sulfanylacetamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC(=N1)SCC(=O)C2=CC=CC=C2)SCC(=O)N

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)SCC(=O)C2=CC=CC=C2)SCC(=O)N

>  <InChI Std. ID>
InChI=1S/C15H15N3O2S2/c1-10-7-14(21-9-13(16)20)18-15(17-10)22-8-12(19)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H2,16,20)

>  <InChI Key>
DAROBQBBWUPLNL-UHFFFAOYSA-N

