
 CHEMBL612064

 69 69  0  0  0  0  0  0  0  0999 V2000
   -3.4590    3.1057   -0.3476 C   0  0  0  0  0
   -2.6435    4.2239    0.2966 C   0  0  0  0  0
   -3.0444    4.5265    1.6832 N   0  0  0  0  0
   -2.0445    5.3738    2.3543 C   0  0  0  0  0
   -1.8830    6.7951    1.8270 C   0  0  0  0  0
   -4.4198    5.0451    1.7616 C   0  0  0  0  0
   -4.9078    5.3020    3.1852 C   0  0  0  0  0
    8.8952   -1.5547   -3.8103 C   0  0  0  0  0
    8.1002   -1.2265   -2.9776 C   0  0  0  0  0
    7.1215   -0.8196   -1.9528 C   0  0  0  0  0
    7.0066    0.6974   -1.8660 C   0  0  0  0  0
    6.0370    1.0541   -0.8892 O   0  0  0  0  0
    5.8637    2.6225   -0.5995 P   0  0  0  0  0
    7.1216    3.3799   -0.3349 O   0  0  0  0  0
    5.1676    3.1441   -1.9504 O   0  0  0  0  0
    4.6942    2.7739    0.4580 O   0  0  0  0  0
    4.8471    2.4061    1.9920 P   0  0  0  0  0
    5.3441    1.0377    2.3137 O   0  0  0  0  0
    5.7891    3.5572    2.5799 O   0  0  0  0  0
    3.4326    2.7820    2.6561 O   0  0  0  0  0
    2.3123    1.9893    2.2739 C   0  0  0  0  0
    1.0517    2.5257    2.9620 C   0  0  0  0  0
   -0.2447    1.8964    2.4636 C   0  0  0  0  0
   -0.4300    0.7353    3.4148 C   0  0  0  0  0
    0.0337    1.3634    4.7457 C   0  0  0  0  0
    1.1181    2.2527    4.3888 O   0  0  0  0  0
   -0.9953    2.0738    5.5217 N   0  0  0  0  0
   -0.8894    3.4212    5.8206 C   0  0  0  0  0
   -1.7792    4.0516    6.5916 C   0  0  0  0  0
   -2.9111    3.2931    7.1422 C   0  0  0  0  0
   -3.7369    3.8251    7.8739 O   0  0  0  0  0
   -2.9575    1.9745    6.7988 N   0  0  0  0  0
   -2.0220    1.3040    6.0585 C   0  0  0  0  0
   -2.1094    0.0862    5.8964 O   0  0  0  0  0
   -1.7512    0.2226    3.3111 O   0  0  0  0  0
   -0.2205    1.4751    1.1080 O   0  0  0  0  0
   -2.9906    2.7982   -1.2887 H   0  0  0  0  0
   -4.4768    3.4306   -0.5846 H   0  0  0  0  0
   -3.5142    2.2261    0.3020 H   0  0  0  0  0
   -2.6984    5.1164   -0.3377 H   0  0  0  0  0
   -1.5978    3.8924    0.2920 H   0  0  0  0  0
   -1.0664    4.8818    2.2972 H   0  0  0  0  0
   -2.2611    5.4124    3.4280 H   0  0  0  0  0
   -1.5531    6.8030    0.7840 H   0  0  0  0  0
   -1.1212    7.3183    2.4148 H   0  0  0  0  0
   -2.8105    7.3686    1.9058 H   0  0  0  0  0
   -5.1090    4.3059    1.3387 H   0  0  0  0  0
   -4.5337    5.9588    1.1663 H   0  0  0  0  0
   -4.7621    4.4207    3.8188 H   0  0  0  0  0
   -5.9784    5.5328    3.1743 H   0  0  0  0  0
   -4.3966    6.1529    3.6452 H   0  0  0  0  0
    9.6055   -1.8501   -4.5531 H   0  0  0  0  0
    7.4087   -1.2216   -0.9740 H   0  0  0  0  0
    6.1384   -1.2500   -2.1768 H   0  0  0  0  0
    6.7047    1.1131   -2.8341 H   0  0  0  0  0
    7.9736    1.1354   -1.5933 H   0  0  0  0  0
    5.3818    4.0837   -2.0974 H   0  0  0  0  0
    6.2154    3.2713    3.4084 H   0  0  0  0  0
    2.5077    0.9539    2.5704 H   0  0  0  0  0
    2.2149    2.0462    1.1858 H   0  0  0  0  0
    1.0207    3.6151    2.8456 H   0  0  0  0  0
   -1.0787    2.5949    2.5776 H   0  0  0  0  0
    0.2513   -0.0770    3.1325 H   0  0  0  0  0
    0.4392    0.5835    5.4010 H   0  0  0  0  0
   -0.0375    3.9657    5.4245 H   0  0  0  0  0
   -1.7017    5.0979    6.8545 H   0  0  0  0  0
   -3.7119    1.4293    7.1852 H   0  0  0  0  0
   -1.9493   -0.2522    4.1474 H   0  0  0  0  0
   -1.0604    0.9901    0.9764 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  7 51  1  0  0  0
  8  9  3  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 12 13  1  0  0  0
 13 16  1  0  0  0
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 13 14  2  0  0  0
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 17 20  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 25 64  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 33 34  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL612064

>  <PubChem CID>
44627596

>  <Formula>
C19H33N3O12P2

>  <Molecular Weight>
557.430000

>  <IUPAC Name>
[but-3-ynoxy(hydroxy)phosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;N,N-diethylethanamine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCN(CC)CC.C#CCCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O

>  <Isomeric SMILES>
CCN(CC)CC.C#CCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O

>  <InChI Std. ID>
InChI=1S/C13H18N2O12P2.C6H15N/c1-2-3-6-24-28(20,21)27-29(22,23)25-7-8-10(17)11(18)12(26-8)15-5-4-9(16)14-13(15)19;1-4-7(5-2)6-3/h1,4-5,8,10-12,17-18H,3,6-7H2,(H,20,21)(H,22,23)(H,14,16,19);4-6H2,1-3H3/t8-,10-,11-,12-;/m1./s1

>  <InChI Key>
GQCWMQZGMICAJL-WNEHWFFFSA-N

