
 CHEMBL1161886

 42 42  0  0  0  0  0  0  0  0999 V2000
   -1.0752    0.1671    1.3601 C   0  0  0  0  0
   -0.2870    1.2002    1.0573 C   0  0  0  0  0
    0.3338    1.3189   -0.1725 N   0  0  0  0  0
    0.1429    0.3762   -1.1731 C   0  0  0  0  0
    0.6461    0.4439   -2.2915 O   0  0  0  0  0
   -0.6625   -0.6843   -0.8448 N   0  0  0  0  0
   -1.2715   -0.8899    0.3580 C   0  0  0  0  0
   -1.9358   -1.8871    0.6128 O   0  0  0  0  0
    1.2290    2.4425   -0.4446 C   0  0  0  0  0
    0.5728    3.8258   -0.5011 C   0  0  0  0  0
    1.7034    4.7322   -0.0638 C   0  0  0  0  0
    2.4342    3.8606    0.9640 C   0  0  0  0  0
    2.2464    2.4818    0.5794 O   0  0  0  0  0
    3.9218    4.1358    1.1528 C   0  0  0  0  0
    4.6426    3.8485   -0.0419 O   0  0  0  0  0
    6.2227    4.1329   -0.0008 P   0  0  0  0  0
    6.6120    5.4504    0.5781 O   0  0  0  0  0
    6.7578    2.8652    0.8222 O   0  0  0  0  0
    6.7543    3.8302   -1.4654 O   0  0  0  0  0
    6.2450    4.6446   -2.7221 P   0  0  0  0  0
    4.7687    4.7182   -2.8991 O   0  0  0  0  0
    6.9249    6.0830   -2.6389 O   0  0  0  0  0
    7.0289    4.0312   -3.9689 O   0  0  0  0  0
    2.4707    5.1729   -1.1749 O   0  0  0  0  0
   -0.4260    3.9338    0.4236 F   0  0  0  0  0
    2.0398   -0.3355    3.5157 N   0  0  0  0  0
   -1.5718    0.0572    2.3148 H   0  0  0  0  0
   -0.1102    1.9903    1.7816 H   0  0  0  0  0
   -0.7857   -1.3942   -1.5495 H   0  0  0  0  0
    1.7722    2.2786   -1.3827 H   0  0  0  0  0
    0.1515    4.0503   -1.4846 H   0  0  0  0  0
    1.3216    5.6354    0.4231 H   0  0  0  0  0
    1.9309    3.9676    1.9332 H   0  0  0  0  0
    4.3150    3.4871    1.9429 H   0  0  0  0  0
    4.0799    5.1808    1.4373 H   0  0  0  0  0
    6.4705    2.0206    0.4319 H   0  0  0  0  0
    6.2523    6.7929   -2.6450 H   0  0  0  0  0
    7.9834    4.2171   -3.9168 H   0  0  0  0  0
    3.1620    4.5219   -1.4174 H   0  0  0  0  0
    2.7100   -0.5901    2.7907 H   0  0  0  0  0
    1.6201    0.5376    3.2032 H   0  0  0  0  0
    1.3044   -1.0401    3.4696 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  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 29  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 37  1  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1161886

>  <PubChem CID>
16082709

>  <Formula>
C9H16FN3O11P2

>  <Molecular Weight>
423.183000

>  <IUPAC Name>
azane;[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)F.N

>  <Isomeric SMILES>
C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)F.N

>  <InChI Std. ID>
InChI=1S/C9H13FN2O11P2.H3N/c10-6-7(14)4(3-21-25(19,20)23-24(16,17)18)22-8(6)12-2-1-5(13)11-9(12)15;/h1-2,4,6-8,14H,3H2,(H,19,20)(H,11,13,15)(H2,16,17,18);1H3/t4-,6+,7-,8-;/m1./s1

>  <InChI Key>
KKUJIAZCSIBPDN-NKCNMFRMSA-N

