
 CHEMBL2113631

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.7679   10.8268    0.3583 C   0  0  0  0  0
    2.1147    9.8712    1.3371 C   0  0  0  0  0
    2.9589    8.7260    1.5965 N   0  0  0  0  0
    2.7569    7.4869    1.0186 C   0  0  0  0  0
    1.8652    7.2301    0.2171 O   0  0  0  0  0
    3.7488    6.4415    1.5203 C   0  0  0  0  0
    3.3902    4.9958    1.1833 C   0  0  0  0  0
    4.7167    4.3255    1.5149 C   0  0  0  0  0
    5.6958    5.3487    0.9028 C   0  0  0  0  0
    5.0679    6.6562    0.9997 O   0  0  0  0  0
    6.9937    5.4211    1.5364 N   0  0  0  0  0
    7.4493    6.4303    2.3456 C   0  0  0  0  0
    8.6992    6.2476    2.7121 N   0  0  0  0  0
    9.0564    5.0525    2.1339 C   0  0  0  0  0
    8.0057    4.5105    1.4110 C   0  0  0  0  0
    7.9978    3.3464    0.7420 N   0  0  0  0  0
    9.1874    2.7167    0.8545 C   0  0  0  0  0
   10.2837    3.1082    1.5457 N   0  0  0  0  0
   10.2403    4.3113    2.1762 C   0  0  0  0  0
   11.3345    4.8341    2.8681 N   0  0  0  0  0
   12.5210    4.2399    3.1950 C   0  0  0  0  0
   13.3846    4.9211    3.7435 O   0  0  0  0  0
   12.5925    2.8965    2.9443 N   0  0  0  0  0
   13.6132    1.9970    3.2838 C   0  0  0  0  0
   14.8839    2.3869    3.7092 C   0  0  0  0  0
   15.8441    1.4232    4.0355 C   0  0  0  0  0
   15.5282    0.0695    3.9507 C   0  0  0  0  0
   14.2632   -0.3315    3.5311 C   0  0  0  0  0
   13.3123    0.6319    3.1871 C   0  0  0  0  0
   16.7051   -1.1143    4.3649 Cl  0  0  0  0  0
    4.8244    4.2262    2.9431 O   0  0  0  0  0
    3.1112    4.7889   -0.2033 O   0  0  0  0  0
    2.1373   11.7084    0.2085 H   0  0  0  0  0
    2.9290   10.3462   -0.6117 H   0  0  0  0  0
    3.7419   11.1623    0.7310 H   0  0  0  0  0
    1.1427    9.5414    0.9578 H   0  0  0  0  0
    1.9555   10.3721    2.2978 H   0  0  0  0  0
    3.7988    8.8697    2.1450 H   0  0  0  0  0
    3.8136    6.5580    2.6106 H   0  0  0  0  0
    2.5460    4.6339    1.7783 H   0  0  0  0  0
    4.8263    3.3269    1.0806 H   0  0  0  0  0
    5.8547    5.1510   -0.1645 H   0  0  0  0  0
    6.8326    7.2745    2.6271 H   0  0  0  0  0
    9.2795    1.7738    0.3199 H   0  0  0  0  0
   11.2393    5.7867    3.2021 H   0  0  0  0  0
   11.7511    2.5077    2.5311 H   0  0  0  0  0
   15.1616    3.4347    3.7787 H   0  0  0  0  0
   16.8329    1.7411    4.3547 H   0  0  0  0  0
   14.0084   -1.3859    3.4732 H   0  0  0  0  0
   12.3253    0.3041    2.8704 H   0  0  0  0  0
    5.5704    3.6296    3.1409 H   0  0  0  0  0
    2.4006    5.4223   -0.4485 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  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 39  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 42  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 43  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 44  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  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 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113631

>  <PubChem CID>
10647715

>  <Formula>
C19H20ClN7O5

>  <Molecular Weight>
461.863000

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

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=C(C=C4)Cl)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=C(C=C4)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C19H20ClN7O5/c1-2-21-17(30)14-12(28)13(29)18(32-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-10-5-3-9(20)4-6-10/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,22,23,25,26,31)/t12-,13+,14-,18+/m0/s1

>  <InChI Key>
FLBGARACIIZDMU-MOROJQBDSA-N

