
 CHEMBL1083148

 69 70  0  0  0  0  0  0  0  0999 V2000
    3.1764    1.0721   -3.0401 C   0  0  0  0  0
    3.8689    1.6069   -1.7884 C   0  0  0  0  0
    3.3426    2.9042   -1.3119 N   0  0  0  0  0
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    1.7474   -1.7464    1.8341 N   0  0  0  0  0
    1.7330   -0.8365    2.8703 C   0  0  0  0  0
    2.7193   -0.7616    3.7653 C   0  0  0  0  0
    3.8511   -1.6917    3.6534 C   0  0  0  0  0
    4.7626   -1.6824    4.4712 O   0  0  0  0  0
    3.8033   -2.5623    2.6045 N   0  0  0  0  0
    2.7739   -2.6804    1.7067 C   0  0  0  0  0
    2.7632   -3.5979    0.8843 O   0  0  0  0  0
    3.4439    1.6449   -3.9328 H   0  0  0  0  0
    2.0876    1.0837   -2.9267 H   0  0  0  0  0
    3.4827    0.0356   -3.2182 H   0  0  0  0  0
    4.9497    1.6676   -1.9681 H   0  0  0  0  0
    3.7183    0.8432   -1.0193 H   0  0  0  0  0
    3.5924    4.2588    0.2944 H   0  0  0  0  0
    5.0392    3.3310   -0.0936 H   0  0  0  0  0
    2.4763    2.1921    1.1721 H   0  0  0  0  0
    3.8821    2.7610    2.0834 H   0  0  0  0  0
    4.0378    1.3520    1.0388 H   0  0  0  0  0
    3.0388    3.6738   -3.2509 H   0  0  0  0  0
    4.6215    4.0547   -2.5695 H   0  0  0  0  0
    1.9712    5.2600   -1.5905 H   0  0  0  0  0
    2.9973    5.9805   -2.8390 H   0  0  0  0  0
    3.6130    5.8264   -1.1968 H   0  0  0  0  0
    0.4649   -1.5186   -1.3471 H   0  0  0  0  0
    1.6868   -0.4278   -0.5761 H   0  0  0  0  0
   -0.0451    0.3995    1.0174 H   0  0  0  0  0
   -0.3135   -3.4697   -0.0804 H   0  0  0  0  0
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   -1.9144   -1.1536   -0.5763 H   0  0  0  0  0
   -2.3143    0.3007    2.1041 H   0  0  0  0  0
   -3.6320   -0.4107    1.1455 H   0  0  0  0  0
   -5.4233    1.5565   -0.8364 H   0  0  0  0  0
   -3.6401    4.1446    4.7507 H   0  0  0  0  0
    0.9009    4.9487    3.3291 H   0  0  0  0  0
   -0.6792    2.5617    5.6740 H   0  0  0  0  0
   -1.3227   -2.9411    3.0216 H   0  0  0  0  0
    0.8841   -4.3289    1.5972 H   0  0  0  0  0
    0.8809   -0.1710    2.9445 H   0  0  0  0  0
    2.7236   -0.0476    4.5778 H   0  0  0  0  0
    4.5465   -3.2391    2.5379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
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  8 10  1  0  0  0
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 32 33  1  0  0  0
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 36 37  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083148

>  <PubChem CID>
46890062

>  <Formula>
C17H32N3O14P3

>  <Molecular Weight>
595.371000

>  <IUPAC Name>
N,N-diethylethanamine;[[(1S,2S,3R,4R,5S)-1-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxy-4-bicyclo[3.1.0]hexanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CCN(CC)CC.C1C2C1(C(C(C2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N3C=CC(=O)NC3=O

>  <Isomeric SMILES>
CCN(CC)CC.C1[C@@H]2[C@@]1([C@@H]([C@@H]([C@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N3C=CC(=O)NC3=O

>  <InChI Std. ID>
InChI=1S/C11H17N2O14P3.C6H15N/c14-7-1-2-13(10(17)12-7)11-3-6(11)5(8(15)9(11)16)4-25-29(21,22)27-30(23,24)26-28(18,19)20;1-4-7(5-2)6-3/h1-2,5-6,8-9,15-16H,3-4H2,(H,21,22)(H,23,24)(H,12,14,17)(H2,18,19,20);4-6H2,1-3H3/t5-,6-,8+,9+,11-;/m0./s1

>  <InChI Key>
KIZYLLIBNRZPJA-QJXOTMQHSA-N

