
 CHEMBL2113565

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.8349    1.7726    5.5251 C   0  0  0  0  0
    2.5699    0.7017    4.7436 C   0  0  0  0  0
    3.6240    1.2628    3.9238 N   0  0  0  0  0
    3.4496    1.5335    2.5814 C   0  0  0  0  0
    2.3925    1.3634    1.9827 O   0  0  0  0  0
    4.7290    2.0000    1.8807 C   0  0  0  0  0
    4.6067    2.0047    0.3520 C   0  0  0  0  0
    5.8202    2.8429   -0.0124 C   0  0  0  0  0
    5.7069    3.9382    1.0676 C   0  0  0  0  0
    5.1687    3.3121    2.2628 O   0  0  0  0  0
    6.9296    4.6365    1.3952 N   0  0  0  0  0
    7.2100    5.9456    1.1041 C   0  0  0  0  0
    8.3858    6.3123    1.5700 N   0  0  0  0  0
    8.8891    5.1870    2.1923 C   0  0  0  0  0
    8.0049    4.1265    2.0696 C   0  0  0  0  0
    8.1740    2.8644    2.5011 N   0  0  0  0  0
    9.3541    2.7367    3.1408 C   0  0  0  0  0
   10.3010    3.6751    3.3457 N   0  0  0  0  0
   10.0937    4.9361    2.8791 C   0  0  0  0  0
   11.0428    5.9373    3.0960 N   0  0  0  0  0
   12.4121    5.4714    3.1675 C   0  0  0  0  0
   13.3256    6.6528    3.3914 C   0  0  0  0  0
   13.5701    7.1194    4.6926 C   0  0  0  0  0
   14.4049    8.2165    4.8988 C   0  0  0  0  0
   14.9952    8.8681    3.8181 C   0  0  0  0  0
   14.7458    8.4222    2.5202 C   0  0  0  0  0
   13.9128    7.3222    2.3070 C   0  0  0  0  0
   14.7098    8.7699    6.4998 Cl  0  0  0  0  0
    6.9869    2.0129    0.0507 O   0  0  0  0  0
    3.4396    2.6876   -0.1179 O   0  0  0  0  0
    1.0379    1.3238    6.1264 H   0  0  0  0  0
    1.3865    2.5135    4.8555 H   0  0  0  0  0
    2.5172    2.2987    6.1998 H   0  0  0  0  0
    1.8663    0.1490    4.1123 H   0  0  0  0  0
    3.0396   -0.0098    5.4295 H   0  0  0  0  0
    4.4781    1.5721    4.3725 H   0  0  0  0  0
    5.5257    1.3047    2.1770 H   0  0  0  0  0
    4.6217    0.9926   -0.0638 H   0  0  0  0  0
    5.7694    3.2712   -1.0181 H   0  0  0  0  0
    4.9689    4.6915    0.7604 H   0  0  0  0  0
    6.5259    6.5859    0.5608 H   0  0  0  0  0
    9.5753    1.7516    3.5421 H   0  0  0  0  0
   10.8775    6.7275    2.4775 H   0  0  0  0  0
   12.7010    4.9550    2.2425 H   0  0  0  0  0
   12.5520    4.7603    3.9922 H   0  0  0  0  0
   13.1019    6.6249    5.5412 H   0  0  0  0  0
   15.6445    9.7243    3.9798 H   0  0  0  0  0
   15.1983    8.9334    1.6743 H   0  0  0  0  0
   13.7218    6.9885    1.2888 H   0  0  0  0  0
    7.3863    2.0689    0.9448 H   0  0  0  0  0
    2.6669    2.2397    0.2948 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 40  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 29 50  1  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113565

>  <PubChem CID>
10071499

>  <Formula>
C19H21ClN6O4

>  <Molecular Weight>
432.865000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)Cl)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCC4=CC(=CC=C4)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C19H21ClN6O4/c1-2-21-18(29)15-13(27)14(28)19(30-15)26-9-25-12-16(23-8-24-17(12)26)22-7-10-4-3-5-11(20)6-10/h3-6,8-9,13-15,19,27-28H,2,7H2,1H3,(H,21,29)(H,22,23,24)/t13-,14+,15-,19+/m0/s1

>  <InChI Key>
DRYOMODYNGMXFC-QCUYGVNKSA-N

