
 CHEMBL402633

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.1646    1.2848   -6.1114 C   0  0  0  0  0
    2.6533    1.4303   -4.6909 C   0  0  0  0  0
    3.7459    1.5428   -3.7572 N   0  0  0  0  0
    3.5626    1.7588   -2.4268 C   0  0  0  0  0
    2.4631    1.9747   -1.9249 O   0  0  0  0  0
    4.6811    1.7500   -1.6506 N   0  0  0  0  0
    6.0049    1.4930   -2.0161 C   0  0  0  0  0
    6.3471    1.1365   -3.2852 N   0  0  0  0  0
    7.6506    0.9101   -3.5560 C   0  0  0  0  0
    8.7005    0.9863   -2.7171 N   0  0  0  0  0
    8.3025    1.3292   -1.4814 C   0  0  0  0  0
    7.0136    1.5935   -1.0506 C   0  0  0  0  0
    7.0012    1.9183    0.2899 N   0  0  0  0  0
    8.2657    1.8589    0.6603 C   0  0  0  0  0
    9.0851    1.4992   -0.3749 N   0  0  0  0  0
   10.5221    1.3504   -0.3630 C   0  0  0  0  0
   11.2841    2.5871   -0.8153 C   0  0  0  0  0
   12.6147    2.4434   -0.1268 C   0  0  0  0  0
   12.3443    1.5179    1.0689 C   0  0  0  0  0
   10.9771    1.0616    0.9765 O   0  0  0  0  0
   13.2953    0.3094    1.1787 C   0  0  0  0  0
   13.2920   -0.7839   -0.2952 S   0  0  0  0  0
   14.5785   -1.9965    0.1855 C   0  0  0  0  0
   14.1839   -2.8504    1.3877 C   0  0  0  0  0
   12.9602   -3.5394    1.1586 O   0  0  0  0  0
   12.9665    3.7593    0.2987 O   0  0  0  0  0
   11.7356    4.4689    0.4185 C   0  0  0  0  0
   10.7108    3.7925   -0.2972 O   0  0  0  0  0
   11.9319    5.8664   -0.0755 C   0  0  0  0  0
   11.2883    6.4471   -1.1017 C   0  0  0  0  0
   11.4869    7.8569   -1.4361 C   0  0  0  0  0
   12.6089    8.2807   -2.1552 C   0  0  0  0  0
   12.7747    9.6336   -2.4628 C   0  0  0  0  0
   11.8246   10.5669   -2.0480 C   0  0  0  0  0
   10.7073   10.1499   -1.3261 C   0  0  0  0  0
   10.5382    8.7982   -1.0220 C   0  0  0  0  0
    2.3309    1.2139   -6.8155 H   0  0  0  0  0
    3.7783    0.3829   -6.2131 H   0  0  0  0  0
    3.7863    2.1409   -6.3942 H   0  0  0  0  0
    2.0517    0.5604   -4.4073 H   0  0  0  0  0
    2.0235    2.3213   -4.5966 H   0  0  0  0  0
    4.6648    1.1958   -4.0150 H   0  0  0  0  0
    4.5203    1.9671   -0.6741 H   0  0  0  0  0
    7.8800    0.6307   -4.5807 H   0  0  0  0  0
    8.6416    2.0682    1.6543 H   0  0  0  0  0
   10.7676    0.4830   -0.9847 H   0  0  0  0  0
   11.3514    2.6789   -1.9036 H   0  0  0  0  0
   13.4055    2.0692   -0.7819 H   0  0  0  0  0
   12.4207    2.0739    2.0112 H   0  0  0  0  0
   12.9814   -0.2950    2.0348 H   0  0  0  0  0
   14.3180    0.6612    1.3463 H   0  0  0  0  0
   15.5214   -1.4731    0.3686 H   0  0  0  0  0
   14.7181   -2.6469   -0.6846 H   0  0  0  0  0
   14.0869   -2.2548    2.2999 H   0  0  0  0  0
   14.9568   -3.6032    1.5727 H   0  0  0  0  0
   12.3298   -2.8888    0.7963 H   0  0  0  0  0
   11.4454    4.4945    1.4747 H   0  0  0  0  0
   12.6425    6.4524    0.5036 H   0  0  0  0  0
   10.5534    5.9118   -1.6965 H   0  0  0  0  0
   13.3554    7.5622   -2.4845 H   0  0  0  0  0
   13.6446    9.9598   -3.0269 H   0  0  0  0  0
   11.9539   11.6192   -2.2875 H   0  0  0  0  0
    9.9667   10.8754   -0.9998 H   0  0  0  0  0
    9.6633    8.4835   -0.4576 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 27 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402633

>  <PubChem CID>
44453031

>  <Formula>
C24H28N6O5S

>  <Molecular Weight>
512.585000

>  <IUPAC Name>
1-[9-[(2S,3aR,4R,6S,6aS)-6-(2-hydroxyethylsulfanylmethyl)-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-ethylurea

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCNC(=O)NC1=NC=NC2=C1N=CN2C3C4C(C(O3)CSCCO)OC(O4)C=CC5=CC=CC=C5

>  <Isomeric SMILES>
CCNC(=O)NC1=NC=NC2=C1N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)CSCCO)O[C@@H](O4)/C=C/C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H28N6O5S/c1-2-25-24(32)29-21-18-22(27-13-26-21)30(14-28-18)23-20-19(16(33-23)12-36-11-10-31)34-17(35-20)9-8-15-6-4-3-5-7-15/h3-9,13-14,16-17,19-20,23,31H,2,10-12H2,1H3,(H2,25,26,27,29,32)/b9-8+/t16-,17+,19-,20-,23-/m1/s1

>  <InChI Key>
AAVKOFURAFBOGG-IQNOQAOZSA-N

