
 CHEMBL612218

 42 45  0  0  0  0  0  0  0  0999 V2000
   -1.0052   -1.3838   -1.8019 C   0  0  0  0  0
   -0.7983   -2.7665   -1.7459 C   0  0  0  0  0
   -1.5178   -3.5346   -0.8365 C   0  0  0  0  0
   -2.4451   -2.9322    0.0063 C   0  0  0  0  0
   -2.6544   -1.5502   -0.0641 C   0  0  0  0  0
   -1.9275   -0.7505   -0.9534 C   0  0  0  0  0
   -2.1316    0.6285   -1.0898 N   0  0  0  0  0
   -3.1795    1.4652   -0.6826 C   0  0  0  0  0
   -4.3709    0.9829   -0.2313 N   0  0  0  0  0
   -5.3556    1.8498    0.0814 C   0  0  0  0  0
   -5.3375    3.1977    0.0160 N   0  0  0  0  0
   -4.1393    3.6338   -0.4138 C   0  0  0  0  0
   -3.0481    2.8645   -0.7804 C   0  0  0  0  0
   -2.0029    3.6641   -1.1991 N   0  0  0  0  0
   -2.4539    4.8949   -1.0770 C   0  0  0  0  0
   -3.7473    4.9282   -0.6207 N   0  0  0  0  0
   -4.5194    6.1274   -0.3943 C   0  0  0  0  0
   -5.7794    6.3335   -1.2608 C   0  0  0  0  0
   -6.5435    7.2967   -0.3649 C   0  0  0  0  0
   -6.2994    6.6551    1.0115 C   0  0  0  0  0
   -4.9264    6.1919    0.9964 O   0  0  0  0  0
   -6.5228    7.5681    2.2135 C   0  0  0  0  0
   -5.7131    8.7404    2.1149 O   0  0  0  0  0
   -5.9552    8.5927   -0.5067 O   0  0  0  0  0
   -6.5944    5.1814   -1.4931 O   0  0  0  0  0
   -1.2645   -5.2338   -0.7584 Cl  0  0  0  0  0
   -0.4470   -0.8022   -2.5318 H   0  0  0  0  0
   -0.0827   -3.2325   -2.4174 H   0  0  0  0  0
   -3.0127   -3.5239    0.7187 H   0  0  0  0  0
   -3.3823   -1.1053    0.6086 H   0  0  0  0  0
   -1.3626    1.1549   -1.4924 H   0  0  0  0  0
   -6.2853    1.4012    0.4220 H   0  0  0  0  0
   -1.8899    5.7920   -1.3034 H   0  0  0  0  0
   -3.8413    6.9790   -0.5376 H   0  0  0  0  0
   -5.5175    6.7590   -2.2345 H   0  0  0  0  0
   -7.6112    7.3655   -0.5938 H   0  0  0  0  0
   -6.9279    5.7632    1.1267 H   0  0  0  0  0
   -6.2594    7.0603    3.1469 H   0  0  0  0  0
   -7.5685    7.8851    2.2677 H   0  0  0  0  0
   -4.7895    8.4316    2.2021 H   0  0  0  0  0
   -6.0833    9.0761    0.3387 H   0  0  0  0  0
   -6.3714    4.4828   -0.8423 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 37  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL612218

>  <PubChem CID>
46876285

>  <Formula>
C16H16ClN5O4

>  <Molecular Weight>
377.785000

>  <IUPAC Name>
(3R,4S,5R)-2-[6-(4-chloroanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3C4C(C(C(O4)CO)O)O)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl

>  <InChI Std. ID>
InChI=1S/C16H16ClN5O4/c17-8-1-3-9(4-2-8)21-14-11-15(19-6-18-14)22(7-20-11)16-13(25)12(24)10(5-23)26-16/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,18,19,21)/t10-,12-,13-,16?/m1/s1

>  <InChI Key>
APOGEYLZKDMMGQ-AARXTDBFSA-N

