
 CHEMBL2386490

 58 61  0  0  0  0  0  0  0  0999 V2000
   -0.3439    5.7353   -8.3655 C   0  0  0  0  0
   -0.1331    5.3415   -6.6105 S   0  0  0  0  0
    0.1372    6.9763   -5.9460 C   0  0  0  0  0
    0.3761    7.0253   -4.6181 N   0  0  0  0  0
    0.5631    8.2822   -4.1855 C   0  0  0  0  0
    0.5072    9.4352   -4.9511 C   0  0  0  0  0
    0.2500    9.2709   -6.3200 C   0  0  0  0  0
    0.0563    8.0236   -6.7971 N   0  0  0  0  0
    0.1593   10.3364   -7.2087 N   0  0  0  0  0
    0.7003   10.5571   -4.1749 N   0  0  0  0  0
    0.8827   10.0917   -2.9582 C   0  0  0  0  0
    0.8233    8.7203   -2.9131 N   0  0  0  0  0
    0.9820    7.9407   -1.7038 C   0  0  0  0  0
   -0.3091    7.5644   -0.9584 C   0  0  0  0  0
    0.1402    6.3083   -0.2303 C   0  0  0  0  0
    1.0552    5.6566   -1.2745 C   0  0  0  0  0
    1.7141    6.7283   -1.9790 O   0  0  0  0  0
    2.0963    4.6995   -0.7082 C   0  0  0  0  0
    1.4762    3.7221    0.1110 O   0  0  0  0  0
    2.4189    2.5686    0.6990 P   0  0  0  0  0
    3.2547    1.8465   -0.3028 O   0  0  0  0  0
    3.2483    3.3618    1.8201 O   0  0  0  0  0
    1.4680    1.6459    1.5729 O   0  0  0  0  0
    0.4103    0.6833    0.8916 P   0  0  0  0  0
   -0.5128    1.2733   -0.1135 O   0  0  0  0  0
    1.2466   -0.5484    0.3179 O   0  0  0  0  0
   -0.3131   -0.0374    2.1203 O   0  0  0  0  0
    0.8586    6.6729    0.9546 O   0  0  0  0  0
   -1.3812    7.2081   -1.8487 O   0  0  0  0  0
   -2.2472    8.2097   -2.1443 C   0  0  0  0  0
   -2.2668    9.3012   -1.5982 O   0  0  0  0  0
   -3.1282    7.8268   -3.2783 C   0  0  0  0  0
   -4.0976    8.7439   -3.7041 C   0  0  0  0  0
   -4.8983    8.4559   -4.8113 C   0  0  0  0  0
   -4.7315    7.2546   -5.4995 C   0  0  0  0  0
   -3.7742    6.3339   -5.0765 C   0  0  0  0  0
   -2.9769    6.6149   -3.9656 C   0  0  0  0  0
    0.5566    6.2048   -8.7717 H   0  0  0  0  0
   -1.2046    6.3930   -8.5176 H   0  0  0  0  0
   -0.5240    4.8091   -8.9185 H   0  0  0  0  0
   -0.3906   10.1073   -8.0256 H   0  0  0  0  0
   -0.0304   11.2209   -6.7490 H   0  0  0  0  0
    1.0551   10.6980   -2.0775 H   0  0  0  0  0
    1.6313    8.5201   -1.0347 H   0  0  0  0  0
   -0.6088    8.3523   -0.2575 H   0  0  0  0  0
   -0.6794    5.6391    0.0516 H   0  0  0  0  0
    0.4324    5.1243   -2.0054 H   0  0  0  0  0
    2.8489    5.2451   -0.1278 H   0  0  0  0  0
    2.6264    4.2101   -1.5334 H   0  0  0  0  0
    2.6673    3.8688    2.4153 H   0  0  0  0  0
    1.4891   -0.4139   -0.6208 H   0  0  0  0  0
    0.2829   -0.6818    2.5427 H   0  0  0  0  0
    0.1978    6.9362    1.6219 H   0  0  0  0  0
   -4.2234    9.6925   -3.1854 H   0  0  0  0  0
   -5.6431    9.1747   -5.1442 H   0  0  0  0  0
   -5.3431    7.0375   -6.3717 H   0  0  0  0  0
   -3.6352    5.4016   -5.6193 H   0  0  0  0  0
   -2.2215    5.8902   -3.6704 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
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  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 29  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 28  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
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 19 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 54  1  0  0  0
 34 35  2  0  0  0
 34 55  1  0  0  0
 35 36  1  0  0  0
 35 56  1  0  0  0
 36 37  2  0  0  0
 36 57  1  0  0  0
 37 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2386490

>  <PubChem CID>
73354953

>  <Formula>
C18H21N5O11P2S

>  <Molecular Weight>
577.398000

>  <IUPAC Name>
[(2R,3R,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OC(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CSC1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)OC(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C18H21N5O11P2S/c1-37-18-21-14(19)11-15(22-18)23(8-20-11)16-13(33-17(25)9-5-3-2-4-6-9)12(24)10(32-16)7-31-36(29,30)34-35(26,27)28/h2-6,8,10,12-13,16,24H,7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t10-,12+,13-,16-/m1/s1

>  <InChI Key>
KKIOXGKWHHDPLE-QZDOHJIMSA-N

