
 CHEMBL1098419

 67 65  0  0  0  0  0  0  0  0999 V2000
    2.0611   -0.4759    3.7887 C   0  0  0  0  0
    3.2746    0.2920    3.9228 N   0  0  0  0  0
    3.5175    1.2622    2.9505 C   0  0  0  0  0
    4.8448    1.5581    2.5480 C   0  0  0  0  0
    5.0827    2.5432    1.5892 C   0  0  0  0  0
    4.0486    3.2806    1.0208 C   0  0  0  0  0
    2.7878    2.9260    1.4776 C   0  0  0  0  0
    2.4997    1.9510    2.3684 N   0  0  0  0  0
    1.3952    3.7036    0.8341 Cl  0  0  0  0  0
    6.4507    2.5325    1.4258 N   0  0  0  0  0
    6.9657    1.5973    2.2842 C   0  0  0  0  0
    6.0243    0.9774    2.9583 N   0  0  0  0  0
    7.2150    3.3280    0.4893 C   0  0  0  0  0
    7.6188    4.7180    0.9831 C   0  0  0  0  0
    8.8149    4.9934    0.0880 C   0  0  0  0  0
    9.4849    3.6167    0.0266 C   0  0  0  0  0
    8.4360    2.6314    0.1526 O   0  0  0  0  0
   10.2396    3.3738   -1.2768 C   0  0  0  0  0
    9.3385    3.5242   -2.3639 O   0  0  0  0  0
    9.9198    3.3863   -3.8471 P   0  0  0  0  0
   11.2131    4.0912   -4.0893 O   0  0  0  0  0
   10.0933    1.8025   -4.0142 O   0  0  0  0  0
    8.7234    3.7390   -4.8244 O   0  0  0  0  0
    7.9805    5.1388   -4.7968 P   0  0  0  0  0
    7.6025    5.6784   -3.4556 O   0  0  0  0  0
    9.0039    6.1172   -5.5494 O   0  0  0  0  0
    6.8072    5.0340   -5.8608 O   0  0  0  0  0
    5.5770    4.0513   -5.7145 P   0  0  0  0  0
    5.8634    2.6012   -5.5626 O   0  0  0  0  0
    4.6509    4.6618   -4.5703 O   0  0  0  0  0
    4.7026    4.3721   -7.0129 O   0  0  0  0  0
    9.6699    5.9803    0.6596 O   0  0  0  0  0
    8.0464    4.7199    2.3526 O   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.0000    0.0000    0.0000 N   0  0  0  0  0
    1.9779   -1.1701    4.6307 H   0  0  0  0  0
    2.0737   -1.0722    2.8707 H   0  0  0  0  0
    1.1700    0.1598    3.7968 H   0  0  0  0  0
    4.1247   -0.2480    4.0870 H   0  0  0  0  0
    4.2039    4.0576    0.2834 H   0  0  0  0  0
    8.0284    1.4048    2.3641 H   0  0  0  0  0
    6.6369    3.3988   -0.4404 H   0  0  0  0  0
    6.8232    5.4619    0.8842 H   0  0  0  0  0
    8.4837    5.3305   -0.8990 H   0  0  0  0  0
   10.1740    3.4766    0.8680 H   0  0  0  0  0
   10.6364    2.3537   -1.2988 H   0  0  0  0  0
   11.0638    4.0864   -1.3794 H   0  0  0  0  0
   11.0261    1.5702   -4.1781 H   0  0  0  0  0
    8.8125    7.0548   -5.3626 H   0  0  0  0  0
    3.8425    4.1283   -4.4557 H   0  0  0  0  0
    4.9695    3.8198   -7.7712 H   0  0  0  0  0
    9.3280    6.8536    0.3904 H   0  0  0  0  0
    8.7858    5.3589    2.4120 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 H   0  0  0  0  0
    2.0200    0.0000    0.0000 H   0  0  0  0  0
    0.6595    0.9615    0.0000 H   0  0  0  0  0
    0.6469   -0.4997    0.8161 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
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 34 56  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1098419

>  <PubChem CID>
46222215

>  <Formula>
C12H30ClN8O13P3

>  <Molecular Weight>
622.786000

>  <IUPAC Name>
azane;[[(2R,3S,4R,5R)-5-[6-chloro-4-(methylamino)imidazo[4,5-c]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CNC1=C2C(=CC(=N1)Cl)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.N.N.N.N

>  <Isomeric SMILES>
CNC1=C2C(=CC(=N1)Cl)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.N.N.N.N

>  <InChI Std. ID>
InChI=1S/C12H18ClN4O13P3.4H3N/c1-14-11-8-5(2-7(13)16-11)17(4-15-8)12-10(19)9(18)6(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22;;;;/h2,4,6,9-10,12,18-19H,3H2,1H3,(H,14,16)(H,23,24)(H,25,26)(H2,20,21,22);4*1H3/t6-,9-,10-,12-;;;;/m1..../s1

>  <InChI Key>
VVFUHJSSVPRLJU-VBWYGNJBSA-N

