
 CHEMBL574529

 37 37  0  0  0  0  0  0  0  0999 V2000
   -1.3057    1.3297   -0.8365 C   0  0  0  0  0
   -0.9697    2.4292   -1.5152 C   0  0  0  0  0
    0.2842    2.9970   -1.4098 N   0  0  0  0  0
    1.2603    2.4687   -0.5707 C   0  0  0  0  0
    2.3888    2.9365   -0.4416 O   0  0  0  0  0
    0.8904    1.3521    0.1346 N   0  0  0  0  0
   -0.3119    0.7135    0.0563 C   0  0  0  0  0
   -0.5719   -0.3053    0.6826 O   0  0  0  0  0
    0.5921    4.2086   -2.1763 C   0  0  0  0  0
    0.2832    5.4841   -1.3849 C   0  0  0  0  0
    0.6288    6.7407   -2.1904 C   0  0  0  0  0
    0.3158    8.0185   -1.4087 C   0  0  0  0  0
    0.6912    9.2769   -2.1917 C   0  0  0  0  0
    0.3638   10.7873   -1.3000 P   0  0  0  0  0
   -1.0139   10.9821   -0.7564 O   0  0  0  0  0
    1.4446   10.7805   -0.1061 O   0  0  0  0  0
    0.9025   12.0000   -2.1813 O   0  0  0  0  0
    0.3838   12.3963   -3.6222 P   0  0  0  0  0
    0.5865   11.3906   -4.7012 O   0  0  0  0  0
   -1.0983   12.9490   -3.4640 O   0  0  0  0  0
    1.1659   13.7489   -3.9612 O   0  0  0  0  0
   -2.2771    0.8595   -0.9073 H   0  0  0  0  0
   -1.6795    2.9095   -2.1819 H   0  0  0  0  0
    1.5875    0.9507    0.7413 H   0  0  0  0  0
    0.0257    4.1909   -3.1156 H   0  0  0  0  0
    1.6547    4.1923   -2.4474 H   0  0  0  0  0
    0.8489    5.4816   -0.4451 H   0  0  0  0  0
   -0.7792    5.4996   -1.1121 H   0  0  0  0  0
    0.0638    6.7399   -3.1305 H   0  0  0  0  0
    1.6934    6.7236   -2.4529 H   0  0  0  0  0
    0.8532    8.0133   -0.4532 H   0  0  0  0  0
   -0.7529    8.0533   -1.1662 H   0  0  0  0  0
    0.1268    9.2916   -3.1295 H   0  0  0  0  0
    1.7547    9.2469   -2.4539 H   0  0  0  0  0
    1.2719   11.4880    0.5441 H   0  0  0  0  0
   -1.1367   13.7675   -2.9374 H   0  0  0  0  0
    1.7703   13.6014   -4.7143 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574529

>  <PubChem CID>
45481636

>  <Formula>
C9H16N2O8P2

>  <Molecular Weight>
342.181000

>  <IUPAC Name>
5-(2,4-dioxopyrimidin-1-yl)pentyl-phosphonooxyphosphinic acid

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)CCCCCP(=O)(O)OP(=O)(O)O

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)CCCCCP(=O)(O)OP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C9H16N2O8P2/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-20(14,15)19-21(16,17)18/h4,6H,1-3,5,7H2,(H,14,15)(H,10,12,13)(H2,16,17,18)

>  <InChI Key>
DWPOJFJAWGVQKN-UHFFFAOYSA-N

