
 CHEMBL218837

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.2691    7.4403   -4.0022 C   0  0  0  0  0
    3.5822    6.0155   -3.5879 C   0  0  0  0  0
    4.0005    5.9545   -2.2051 N   0  0  0  0  0
    3.1559    5.5913   -1.1823 C   0  0  0  0  0
    1.9778    5.2820   -1.3427 O   0  0  0  0  0
    3.8115    5.5945    0.1995 C   0  0  0  0  0
    3.4112    4.3467    0.9995 C   0  0  0  0  0
    4.5595    4.2512    1.9870 C   0  0  0  0  0
    5.7301    4.6284    1.0695 C   0  0  0  0  0
    5.2525    5.6440    0.1562 O   0  0  0  0  0
    6.9045    5.1068    1.7625 N   0  0  0  0  0
    7.1621    6.3806    2.1904 C   0  0  0  0  0
    8.3382    6.4723    2.7794 N   0  0  0  0  0
    8.8754    5.2026    2.7039 C   0  0  0  0  0
    7.9763    4.3325    2.1072 C   0  0  0  0  0
    8.1293    3.0182    1.8859 N   0  0  0  0  0
    9.3446    2.6013    2.2809 C   0  0  0  0  0
   10.3351    3.3310    2.8315 N   0  0  0  0  0
   10.1200    4.6634    3.0788 C   0  0  0  0  0
   11.1500    5.4445    3.6340 N   0  0  0  0  0
   12.2014    4.6675    4.1222 N   0  0  0  0  0
   12.9698    5.1319    5.1674 C   0  0  0  0  0
   12.7240    6.1523    5.7990 O   0  0  0  0  0
   14.1825    4.3125    5.4705 C   0  0  0  0  0
   15.2704    4.9356    6.0969 C   0  0  0  0  0
   16.4437    4.2179    6.3505 C   0  0  0  0  0
   16.5286    2.8754    5.9847 C   0  0  0  0  0
   15.4451    2.2386    5.3827 C   0  0  0  0  0
   14.2695    2.9526    5.1322 C   0  0  0  0  0
   17.9772    1.9960    6.2783 Cl  0  0  0  0  0
    4.3300    5.2004    3.0360 O   0  0  0  0  0
    3.4082    3.1543    0.2059 O   0  0  0  0  0
    2.9532    7.4736   -5.0492 H   0  0  0  0  0
    4.1503    8.0806   -3.8888 H   0  0  0  0  0
    2.4683    7.8626   -3.3863 H   0  0  0  0  0
    4.3998    5.6146   -4.1949 H   0  0  0  0  0
    2.7028    5.3805   -3.7386 H   0  0  0  0  0
    4.9661    6.1570   -1.9614 H   0  0  0  0  0
    3.4873    6.5046    0.7184 H   0  0  0  0  0
    2.4306    4.4570    1.4732 H   0  0  0  0  0
    4.6822    3.2560    2.4265 H   0  0  0  0  0
    6.0270    3.7764    0.4453 H   0  0  0  0  0
    6.4632    7.1963    2.0465 H   0  0  0  0  0
    9.5580    1.5461    2.1356 H   0  0  0  0  0
   10.8176    6.1926    4.2473 H   0  0  0  0  0
   12.4575    3.8936    3.5187 H   0  0  0  0  0
   15.2114    5.9864    6.3763 H   0  0  0  0  0
   17.2860    4.7136    6.8262 H   0  0  0  0  0
   15.5075    1.1886    5.1074 H   0  0  0  0  0
   13.4312    2.4238    4.6866 H   0  0  0  0  0
    4.9627    5.0093    3.7534 H   0  0  0  0  0
    2.6332    3.2142   -0.3911 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 22  1  0  0  0
 21 46  1  0  0  0
 22 24  1  0  0  0
 22 23  2  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>
CHEMBL218837

>  <PubChem CID>
16103163

>  <Formula>
C19H20ClN7O5

>  <Molecular Weight>
461.863000

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

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NNC(=O)C4=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=C3NNC(=O)C4=CC=C(C=C4)Cl)O)O

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

>  <InChI Key>
ADGZWPRSMZNOJQ-SSHHRWTQSA-N

