
 CHEMBL519835

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.1557   -0.4266    5.6351 C   0  0  0  0  0
    0.6850    0.3102    4.6554 C   0  0  0  0  0
   -0.0750    0.8952    3.6500 N   0  0  0  0  0
   -1.4687    0.7680    3.6639 C   0  0  0  0  0
   -2.5538    1.4734    2.5980 S   0  0  0  0  0
   -1.9938   -0.0088    4.6706 N   0  0  0  0  0
   -1.2946   -0.6372    5.6630 C   0  0  0  0  0
   -1.8283   -1.3230    6.5259 O   0  0  0  0  0
    0.6124    1.6921    2.6032 C   0  0  0  0  0
    0.7040    3.2060    2.9013 C   0  0  0  0  0
    2.1401    3.3509    3.3669 C   0  0  0  0  0
    2.8782    2.3041    2.5441 C   0  0  0  0  0
    1.9597    1.1989    2.4025 O   0  0  0  0  0
    3.3650    2.7502    1.1603 C   0  0  0  0  0
    2.2908    3.2175    0.3571 O   0  0  0  0  0
    2.5850    3.5714   -1.1809 P   0  0  0  0  0
    1.4286    4.1754   -1.8980 O   0  0  0  0  0
    3.8198    4.5835   -1.1014 O   0  0  0  0  0
    3.1928    2.2633   -1.8272 O   0  0  0  0  0
    3.8693    1.9536   -3.2329 P   0  0  0  0  0
    4.4359    0.5620   -3.2562 O   0  0  0  0  0
    2.7681    2.3925   -4.5985 C   0  0  0  0  0
    1.1522    1.5899   -4.6095 P   0  0  0  0  0
    0.3029    1.6701   -3.3821 O   0  0  0  0  0
    0.3370    2.0966   -5.9035 O   0  0  0  0  0
    1.3577    0.0472   -5.0153 O   0  0  0  0  0
    2.5606    4.1754   -4.6866 Cl  0  0  0  0  0
    3.6341    1.9422   -6.1331 Cl  0  0  0  0  0
    5.1041    2.9969   -3.2466 O   0  0  0  0  0
    2.6393    4.6719    3.2194 O   0  0  0  0  0
   -0.1871    3.7249    3.8882 O   0  0  0  0  0
    0.7441   -0.8896    6.4157 H   0  0  0  0  0
    1.7617    0.4583    4.6286 H   0  0  0  0  0
   -2.9965   -0.1354    4.6924 H   0  0  0  0  0
    0.0945    1.5378    1.6514 H   0  0  0  0  0
    0.5365    3.7916    1.9913 H   0  0  0  0  0
    2.2072    3.0977    4.4325 H   0  0  0  0  0
    3.7498    1.9412    3.1006 H   0  0  0  0  0
    3.8262    1.8948    0.6548 H   0  0  0  0  0
    4.1129    3.5425    1.2614 H   0  0  0  0  0
    3.5686    5.4543   -1.4659 H   0  0  0  0  0
   -0.6151    1.8829   -5.8738 H   0  0  0  0  0
    0.5712   -0.5085   -4.8576 H   0  0  0  0  0
    5.8544    2.6853   -2.7022 H   0  0  0  0  0
    1.9945    5.2516    3.6704 H   0  0  0  0  0
   -1.0938    3.5464    3.5733 H   0  0  0  0  0
  1  2  2  0  0  0
  1  7  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  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 34  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  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 41  1  0  0  0
 19 20  1  0  0  0
 20 29  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 28  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
 29 44  1  0  0  0
 30 45  1  0  0  0
 31 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL519835

>  <PubChem CID>
44585987

>  <Formula>
C10H15Cl2N2O13P3S

>  <Molecular Weight>
567.112000

>  <IUPAC Name>
[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid

>  <XlogP>
-4.4

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CN(C(=S)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O

>  <Isomeric SMILES>
C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H15Cl2N2O13P3S/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)25-3-4-6(16)7(17)8(26-4)14-2-1-5(15)13-9(14)31/h1-2,4,6-8,16-17H,3H2,(H,21,22)(H,23,24)(H,13,15,31)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1

>  <InChI Key>
BAIJAODZQNTGJN-XVFCMESISA-N

