
 CHEMBL3261365

 65 67  0  0  0  0  0  0  0  0999 V2000
    1.3729   -3.7692    4.9441 C   0  0  0  0  0
    2.3877   -3.9880    5.8765 C   0  0  0  0  0
    2.1013   -4.0130    7.2489 C   0  0  0  0  0
    0.7811   -3.8098    7.6741 C   0  0  0  0  0
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    3.1990   -4.2694    8.2521 C   0  0  0  0  0
    3.2789   -5.7294    8.7144 C   0  0  0  0  0
    3.6237   -6.7235    7.6065 C   0  0  0  0  0
    4.7886   -6.2726    6.9169 O   0  0  0  0  0
    5.1350   -7.2443    5.9658 N   0  0  0  0  0
    6.3444   -6.9524    5.3438 C   0  0  0  0  0
    7.2689   -6.2730    5.9545 N   0  0  0  0  0
    8.4398   -5.9462    5.3250 C   0  0  0  0  0
    9.2814   -5.2632    5.9087 O   0  0  0  0  0
    8.6661   -6.4140    4.0287 N   0  0  0  0  0
    7.6845   -7.1225    3.3666 C   0  0  0  0  0
    6.5326   -7.4353    3.9548 C   0  0  0  0  0
    9.8466   -5.9424    3.2887 C   0  0  0  0  0
   11.1876   -5.7873    4.0542 C   0  0  0  0  0
   12.1969   -6.0064    2.9445 C   0  0  0  0  0
   11.5159   -7.1328    2.1717 C   0  0  0  0  0
   10.1085   -6.8305    2.1648 O   0  0  0  0  0
   12.0232   -7.3286    0.7514 C   0  0  0  0  0
   13.4185   -7.5694    0.7785 O   0  0  0  0  0
   14.0974   -8.2281   -0.5105 P   0  0  0  0  0
   13.3559   -9.3785   -1.1073 O   0  0  0  0  0
   14.2233   -6.9888   -1.5155 O   0  0  0  0  0
   15.5959   -8.5353   -0.0967 O   0  0  0  0  0
   15.9553   -9.5899    1.0314 P   0  0  0  0  0
   15.2110   -9.4665    2.3166 O   0  0  0  0  0
   15.7097  -11.0056    0.3182 O   0  0  0  0  0
   17.5395   -9.5528    1.1652 O   0  0  0  0  0
   18.3171   -8.3035    1.7407 P   0  0  0  0  0
   17.9538   -6.9628    1.2060 O   0  0  0  0  0
   18.1362   -8.3691    3.3246 O   0  0  0  0  0
   19.8648   -8.6762    1.6254 O   0  0  0  0  0
   12.3086   -4.8123    2.1642 O   0  0  0  0  0
   11.3933   -6.7871    5.0595 O   0  0  0  0  0
    1.6062   -3.7500    3.8826 H   0  0  0  0  0
    3.4089   -4.1376    5.5291 H   0  0  0  0  0
    0.5515   -3.8204    8.7372 H   0  0  0  0  0
   -0.7181   -3.3904    4.6370 H   0  0  0  0  0
    3.0279   -3.6294    9.1277 H   0  0  0  0  0
    4.1627   -3.9426    7.8420 H   0  0  0  0  0
    2.3392   -6.0335    9.1904 H   0  0  0  0  0
    4.0609   -5.7859    9.4820 H   0  0  0  0  0
    2.7901   -6.8119    6.8999 H   0  0  0  0  0
    3.8095   -7.7103    8.0474 H   0  0  0  0  0
    4.3730   -7.4634    5.3306 H   0  0  0  0  0
    7.8761   -7.4176    2.3394 H   0  0  0  0  0
    5.7524   -7.9929    3.4582 H   0  0  0  0  0
    9.5739   -4.9741    2.8491 H   0  0  0  0  0
   11.2869   -4.7975    4.5122 H   0  0  0  0  0
   13.1880   -6.2964    3.3087 H   0  0  0  0  0
   11.6401   -8.0736    2.7245 H   0  0  0  0  0
   11.8154   -6.4542    0.1257 H   0  0  0  0  0
   11.4970   -8.1758    0.2960 H   0  0  0  0  0
   13.5076   -6.9766   -2.1755 H   0  0  0  0  0
   14.7853  -11.3115    0.3929 H   0  0  0  0  0
   17.5712   -7.6351    3.6378 H   0  0  0  0  0
   20.0934   -9.4204    2.2102 H   0  0  0  0  0
   13.2454   -4.7283    1.9067 H   0  0  0  0  0
   10.8467   -6.4947    5.8192 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
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 27 28  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3261365

>  <PubChem CID>
90656216

>  <Formula>
C18H25IN3O15P3

>  <Molecular Weight>
743.230000

>  <IUPAC Name>
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-[3-(3-iodophenyl)propoxyamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1=CC(=CC(=C1)I)CCCONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)I)CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C18H25IN3O15P3/c19-12-5-1-3-11(9-12)4-2-8-33-21-14-6-7-22(18(25)20-14)17-16(24)15(23)13(35-17)10-34-39(29,30)37-40(31,32)36-38(26,27)28/h1,3,5-7,9,13,15-17,23-24H,2,4,8,10H2,(H,29,30)(H,31,32)(H,20,21,25)(H2,26,27,28)/t13-,15-,16-,17-/m1/s1

>  <InChI Key>
BSXYCTKWYPJKSC-MWQQHZPXSA-N

