
 CHEMBL3827933

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.9790   -0.2487   -0.0163 C   0  0  0  0  0
    2.4973   -0.1872    0.0370 C   0  0  0  0  0
    3.0006    1.2554   -0.0061 C   0  0  0  0  0
    4.5285    1.3146    0.0361 C   0  0  0  0  0
    5.0269    2.7600    0.0140 C   0  0  0  0  0
    6.5553    2.8255    0.0231 C   0  0  0  0  0
    7.0452    4.2746    0.0115 C   0  0  0  0  0
    8.5727    4.3483   -0.0618 C   0  0  0  0  0
    9.0559    5.7753   -0.0885 C   0  0  0  0  0
    9.3547    6.4197   -1.2237 C   0  0  0  0  0
    9.8177    7.8198   -1.1606 C   0  0  0  0  0
   10.0765    8.4439   -2.1830 O   0  0  0  0  0
    9.9320    8.3568    0.0885 N   0  0  0  0  0
    9.6435    7.7047    1.2516 C   0  0  0  0  0
    9.7661    8.2357    2.3506 O   0  0  0  0  0
    9.2058    6.4155    1.1168 N   0  0  0  0  0
    0.6403   -1.2885    0.0230 H   0  0  0  0  0
    0.6010    0.1971   -0.9418 H   0  0  0  0  0
    0.5347    0.2858    0.8292 H   0  0  0  0  0
    2.9101   -0.7518   -0.8071 H   0  0  0  0  0
    2.8451   -0.6749    0.9551 H   0  0  0  0  0
    2.5869    1.8138    0.8425 H   0  0  0  0  0
    2.6397    1.7431   -0.9201 H   0  0  0  0  0
    4.9401    0.7693   -0.8220 H   0  0  0  0  0
    4.8922    0.8148    0.9420 H   0  0  0  0  0
    4.6304    3.2986    0.8830 H   0  0  0  0  0
    4.6452    3.2658   -0.8813 H   0  0  0  0  0
    6.9488    2.2955   -0.8531 H   0  0  0  0  0
    6.9431    2.3139    0.9124 H   0  0  0  0  0
    6.6873    4.7877    0.9130 H   0  0  0  0  0
    6.6107    4.7991   -0.8489 H   0  0  0  0  0
    8.9202    3.8213   -0.9599 H   0  0  0  0  0
    9.0192    3.8213    0.7907 H   0  0  0  0  0
    9.2637    5.9771   -2.2073 H   0  0  0  0  0
   10.2489    9.3108    0.1598 H   0  0  0  0  0
    8.9927    5.9376    1.9848 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
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 16  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827933

>  <PubChem CID>
127044300

>  <Formula>
C12H20N2O2

>  <Molecular Weight>
224.304000

>  <IUPAC Name>
6-octyl-1H-pyrimidine-2,4-dione

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCCCC1=CC(=O)NC(=O)N1

>  <Isomeric SMILES>
CCCCCCCCC1=CC(=O)NC(=O)N1

>  <InChI Std. ID>
InChI=1S/C12H20N2O2/c1-2-3-4-5-6-7-8-10-9-11(15)14-12(16)13-10/h9H,2-8H2,1H3,(H2,13,14,15,16)

>  <InChI Key>
FFUCZOVRXSEBIS-UHFFFAOYSA-N

