
 CHEMBL610985

 56 59  0  0  0  0  0  0  0  0999 V2000
   -0.2113    1.5137   -2.0537 C   0  0  0  0  0
    0.9018    1.8828   -2.8123 C   0  0  0  0  0
    0.8236    1.8562   -4.2098 C   0  0  0  0  0
   -0.3597    1.4662   -4.8498 C   0  0  0  0  0
   -1.4681    1.0993   -4.0826 C   0  0  0  0  0
   -1.4009    1.1151   -2.6817 C   0  0  0  0  0
   -2.6137    0.7490   -1.8547 C   0  0  0  0  0
   -3.4300    1.9936   -1.5081 C   0  0  0  0  0
   -4.9009    1.5425   -0.5326 S   0  0  0  0  0
   -5.6499    3.1528   -0.3864 C   0  0  0  0  0
   -6.9953    3.1573   -0.2689 N   0  0  0  0  0
   -7.4809    4.4064   -0.1910 C   0  0  0  0  0
   -6.7552    5.5848   -0.1929 C   0  0  0  0  0
   -5.3613    5.4619   -0.2822 C   0  0  0  0  0
   -4.8292    4.2257   -0.3968 N   0  0  0  0  0
   -4.5006    6.5501   -0.2830 N   0  0  0  0  0
   -7.5904    6.6764   -0.1192 N   0  0  0  0  0
   -8.8031    6.1660   -0.0567 C   0  0  0  0  0
   -8.7894    4.7939   -0.0797 N   0  0  0  0  0
   -9.9530    3.9334   -0.1100 C   0  0  0  0  0
   -9.8332    2.5478    0.5605 C   0  0  0  0  0
  -11.2900    2.2879    0.9025 C   0  0  0  0  0
  -11.7040    3.6731    1.4153 C   0  0  0  0  0
  -11.0708    4.6191    0.5230 O   0  0  0  0  0
  -13.2048    3.9400    1.4975 C   0  0  0  0  0
  -13.8293    3.7036    0.2392 O   0  0  0  0  0
  -15.4087    3.9582    0.1782 P   0  0  0  0  0
  -16.2425    3.1586    1.1155 O   0  0  0  0  0
  -15.5998    5.5357    0.2341 O   0  0  0  0  0
  -15.7795    3.6593   -1.3440 O   0  0  0  0  0
  -11.9582    1.8806   -0.2951 O   0  0  0  0  0
   -9.0754    2.5581    1.7758 O   0  0  0  0  0
    1.9903    2.2443   -5.0121 N   0  0  0  0  0
    1.8808    2.2061   -6.2459 O   0  0  0  0  0
    3.0169    2.5891   -4.4084 O   0  0  0  0  0
   -0.1462    1.5414   -0.9671 H   0  0  0  0  0
    1.8134    2.1877   -2.3019 H   0  0  0  0  0
   -0.4355    1.4445   -5.9349 H   0  0  0  0  0
   -2.3866    0.8020   -4.5863 H   0  0  0  0  0
   -2.2812    0.2356   -0.9429 H   0  0  0  0  0
   -3.2232    0.0250   -2.4111 H   0  0  0  0  0
   -3.7537    2.4995   -2.4254 H   0  0  0  0  0
   -2.8124    2.6928   -0.9339 H   0  0  0  0  0
   -3.6036    6.3486   -0.7029 H   0  0  0  0  0
   -4.9498    7.4283   -0.5200 H   0  0  0  0  0
   -9.7222    6.7367    0.0012 H   0  0  0  0  0
  -10.2246    3.8197   -1.1672 H   0  0  0  0  0
   -9.4114    1.7977   -0.1167 H   0  0  0  0  0
  -11.4349    1.5184    1.6665 H   0  0  0  0  0
  -11.2709    3.8498    2.4084 H   0  0  0  0  0
  -13.3802    4.9844    1.7776 H   0  0  0  0  0
  -13.6602    3.2854    2.2473 H   0  0  0  0  0
  -15.2702    5.9583   -0.5788 H   0  0  0  0  0
  -16.2870    2.8274   -1.4056 H   0  0  0  0  0
  -12.7839    2.3989   -0.3724 H   0  0  0  0  0
   -8.1342    2.5191    1.5080 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
M  CHG  2  33   1  35  -1
M  END

>  <Chemical Name>
CHEMBL610985

>  <PubChem CID>
44346602

>  <Formula>
C18H21N6O9PS

>  <Molecular Weight>
528.433000

>  <IUPAC Name>
[5-[6-amino-2-[2-(4-nitrophenyl)ethylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

>  <XlogP>
-0.900

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
C1=CC(=CC=C1CCSC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)COP(=O)(O)O)O)O)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC(=CC=C1CCSC2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)COP(=O)(O)O)O)O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H21N6O9PS/c19-15-12-16(22-18(21-15)35-6-5-9-1-3-10(4-2-9)24(27)28)23(8-20-12)17-14(26)13(25)11(33-17)7-32-34(29,30)31/h1-4,8,11,13-14,17,25-26H,5-7H2,(H2,19,21,22)(H2,29,30,31)

>  <InChI Key>
FNLQRMZCHRPOBQ-UHFFFAOYSA-N

