
 CHEMBL3091701

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.2197   -3.4263   -0.0841 C   0  0  0  0  0
    4.3092   -2.3947   -0.1879 C   0  0  0  0  0
    4.1604   -1.1220   -0.6166 C   0  0  0  0  0
    5.3494   -0.2183   -0.7863 C   0  0  0  0  0
    6.4885   -0.7082   -0.0275 N   0  0  0  0  0
    6.6605   -2.0178    0.2871 C   0  0  0  0  0
    8.1204   -2.5954    0.8245 S   0  0  0  0  0
    5.5699   -2.8251    0.1714 N   0  0  0  0  0
    5.7951   -0.0934   -2.2160 C   0  0  0  0  0
    5.8279    1.0612   -2.9753 C   0  0  0  0  0
    6.2854    0.8098   -4.2274 O   0  0  0  0  0
    6.5583   -0.5168   -4.2895 C   0  0  0  0  0
    6.2763   -1.1196   -3.0872 C   0  0  0  0  0
    2.8129   -0.5525   -0.8774 C   0  0  0  0  0
    1.7654   -1.0338   -0.4726 O   0  0  0  0  0
    2.9097    0.5909   -1.5999 O   0  0  0  0  0
    1.6686    1.2312   -1.9525 C   0  0  0  0  0
    1.9814    2.6966   -2.2279 C   0  0  0  0  0
    1.0836    0.5629   -3.1920 C   0  0  0  0  0
    3.6316   -4.4419   -0.1046 H   0  0  0  0  0
    2.5236   -3.3662   -0.9260 H   0  0  0  0  0
    2.6688   -3.3082    0.8544 H   0  0  0  0  0
    5.1385    0.7737   -0.3682 H   0  0  0  0  0
    7.3199   -0.1326    0.0052 H   0  0  0  0  0
    5.7016   -3.7880    0.4683 H   0  0  0  0  0
    5.5640    2.0913   -2.7782 H   0  0  0  0  0
    6.9395   -0.8744   -5.2361 H   0  0  0  0  0
    6.4044   -2.1689   -2.8577 H   0  0  0  0  0
    0.9595    1.1786   -1.1178 H   0  0  0  0  0
    2.7297    2.7977   -3.0215 H   0  0  0  0  0
    2.4049    3.1685   -1.3348 H   0  0  0  0  0
    1.0823    3.2480   -2.5196 H   0  0  0  0  0
    1.8009    0.5781   -4.0202 H   0  0  0  0  0
    0.1638    1.0612   -3.5138 H   0  0  0  0  0
    0.8530   -0.4896   -2.9970 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 28  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3091701

>  <PubChem CID>
76313652

>  <Formula>
C13H16N2O3S

>  <Molecular Weight>
280.342000

>  <IUPAC Name>
propan-2-yl 4-(furan-3-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(NC(=S)N1)C2=COC=C2)C(=O)OC(C)C

>  <Isomeric SMILES>
CC1=C(C(NC(=S)N1)C2=COC=C2)C(=O)OC(C)C

>  <InChI Std. ID>
InChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(19)15-11(10)9-4-5-17-6-9/h4-7,11H,1-3H3,(H2,14,15,19)

>  <InChI Key>
AJNKNVIGXIGFIM-UHFFFAOYSA-N

