
 CHEMBL593830

 59 61  0  0  0  0  0  0  0  0999 V2000
    2.0882    6.8033   -1.3670 C   0  0  0  0  0
    2.5405    5.6639   -0.8389 C   0  0  0  0  0
    3.0687    4.6548   -1.6215 N   0  0  0  0  0
    3.2102    4.7949   -2.9959 C   0  0  0  0  0
    3.7565    3.9673   -3.7124 O   0  0  0  0  0
    2.7102    5.9561   -3.5256 N   0  0  0  0  0
    2.1527    6.9840   -2.8250 C   0  0  0  0  0
    1.7373    8.0070   -3.3543 O   0  0  0  0  0
    3.5625    3.4117   -1.0297 C   0  0  0  0  0
    5.0831    3.4083   -0.7512 C   0  0  0  0  0
    5.1553    2.4342    0.4104 C   0  0  0  0  0
    3.9011    2.8424    1.1895 C   0  0  0  0  0
    2.8807    3.1333    0.2160 O   0  0  0  0  0
    3.4025    1.8100    2.1932 C   0  0  0  0  0
    4.4220    1.4112    3.0962 O   0  0  0  0  0
    4.8934    2.4490    4.2263 P   0  0  0  0  0
    5.3674    3.7717    3.7312 O   0  0  0  0  0
    3.5785    2.6260    5.1237 O   0  0  0  0  0
    5.8906    1.6666    5.1747 O   0  0  0  0  0
    7.2203    0.9890    4.6293 P   0  0  0  0  0
    8.1705    1.8518    3.8787 O   0  0  0  0  0
    7.8589    0.3781    5.9667 O   0  0  0  0  0
    6.7083   -0.3157    3.8579 O   0  0  0  0  0
    7.6260   -1.0439    3.0610 C   0  0  0  0  0
    8.5906   -1.8780    3.9092 C   0  0  0  0  0
    7.7870   -2.8518    4.7705 C   0  0  0  0  0
    6.9035   -3.7233    3.8697 C   0  0  0  0  0
    6.0749   -2.8599    2.8926 C   0  0  0  0  0
    6.8878   -1.9030    2.1821 O   0  0  0  0  0
    5.3238   -3.7142    1.8644 C   0  0  0  0  0
    4.3084   -4.4920    2.4928 O   0  0  0  0  0
    7.7761   -4.6102    3.1525 O   0  0  0  0  0
    8.6703   -3.7074    5.5160 O   0  0  0  0  0
    9.3259   -1.0637    4.7257 F   0  0  0  0  0
    5.0719    1.0954   -0.0831 O   0  0  0  0  0
    5.5752    4.6812   -0.3053 O   0  0  0  0  0
    1.6703    7.6070   -0.7759 H   0  0  0  0  0
    2.5057    5.5017    0.2345 H   0  0  0  0  0
    2.7840    6.0668   -4.5246 H   0  0  0  0  0
    3.3146    2.5763   -1.6970 H   0  0  0  0  0
    5.6626    3.1003   -1.6266 H   0  0  0  0  0
    6.0659    2.5367    1.0093 H   0  0  0  0  0
    4.0884    3.7893    1.7052 H   0  0  0  0  0
    3.0415    0.9153    1.6734 H   0  0  0  0  0
    2.5383    2.1971    2.7442 H   0  0  0  0  0
    3.4345    3.5686    5.3229 H   0  0  0  0  0
    8.7999    0.1448    5.8176 H   0  0  0  0  0
    8.1900   -0.3464    2.4327 H   0  0  0  0  0
    9.3015   -2.4211    3.2763 H   0  0  0  0  0
    7.1742   -2.3091    5.4990 H   0  0  0  0  0
    6.2452   -4.3525    4.4800 H   0  0  0  0  0
    5.3258   -2.3048    3.4727 H   0  0  0  0  0
    6.0024   -4.3876    1.3306 H   0  0  0  0  0
    4.8561   -3.0810    1.1018 H   0  0  0  0  0
    3.5517   -3.9042    2.6594 H   0  0  0  0  0
    8.2988   -5.0635    3.8463 H   0  0  0  0  0
    9.2604   -3.1262    6.0324 H   0  0  0  0  0
    5.2772    0.4939    0.6565 H   0  0  0  0  0
    5.4569    5.3027   -1.0449 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  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 39  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
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 19 20  1  0  0  0
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 36 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL593830

>  <PubChem CID>
448923

>  <Formula>
C15H23FN2O16P2

>  <Molecular Weight>
568.293000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

>  <XlogP>
-5.600

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)F)O)O

>  <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[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)F)O)O

>  <InChI Std. ID>
InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1

>  <InChI Key>
NGTCPFGWXMBZEP-NQQHDEILSA-N

