
 CHEMBL3747670

 55 60  0  0  0  0  0  0  0  0999 V2000
    1.1987   -0.0156   -0.1750 C   0  0  0  0  0
    2.5801    0.1983   -0.5519 N   0  0  0  0  0
    3.1148    1.4670   -0.3360 C   0  0  0  0  0
    4.4603    1.5114   -0.1433 N   0  0  0  0  0
    5.0805    2.7075    0.0514 C   0  0  0  0  0
    4.4798    3.9192    0.1038 N   0  0  0  0  0
    3.1558    3.8308   -0.0823 C   0  0  0  0  0
    2.4085    2.6881   -0.3092 C   0  0  0  0  0
    1.0744    3.0162   -0.4574 N   0  0  0  0  0
    1.0261    4.3285   -0.3549 C   0  0  0  0  0
    2.2550    4.8638   -0.0861 N   0  0  0  0  0
    2.6092    6.2534    0.1259 C   0  0  0  0  0
    1.6049    7.0925    0.8977 C   0  0  0  0  0
    2.0101    8.2259    1.8000 C   0  0  0  0  0
    1.6868    8.5154    0.3481 C   0  0  0  0  0
    2.8179    8.5125   -0.6750 C   0  0  0  0  0
    2.8385    7.0523   -1.1764 C   0  0  0  0  0
    1.7916    6.8797   -2.1497 O   0  0  0  0  0
    2.5941    9.4366   -1.7287 O   0  0  0  0  0
    0.3874    9.1323   -0.0342 C   0  0  0  0  0
   -0.3795    8.5026   -0.7513 O   0  0  0  0  0
    0.1919   10.3939    0.4583 N   0  0  0  0  0
   -0.9482   11.1769    0.0617 C   0  0  0  0  0
    6.4996    2.6737    0.2225 N   0  0  0  0  0
    7.3184    1.5683    0.2147 C   0  0  0  0  0
    8.5844    2.0661    0.4333 C   0  0  0  0  0
    8.5117    3.4302    0.5601 N   0  0  0  0  0
    7.2406    3.7935    0.4317 N   0  0  0  0  0
    9.8090    1.2893    0.5250 C   0  0  0  0  0
   10.9608    1.9602    0.7170 N   0  0  0  0  0
   12.0773    1.2158    0.8071 C   0  0  0  0  0
   12.0843   -0.1558    0.7156 C   0  0  0  0  0
   10.8573   -0.7445    0.5200 C   0  0  0  0  0
    9.7063   -0.0533    0.4210 N   0  0  0  0  0
    0.9675   -1.0825   -0.2580 H   0  0  0  0  0
    0.5136    0.5129   -0.8448 H   0  0  0  0  0
    1.0104    0.2840    0.8616 H   0  0  0  0  0
    3.2407   -0.4976   -0.2227 H   0  0  0  0  0
    0.1302    4.9268   -0.4673 H   0  0  0  0  0
    3.5383    6.2562    0.7123 H   0  0  0  0  0
    0.6297    6.6481    1.0454 H   0  0  0  0  0
    1.2982    8.5417    2.5571 H   0  0  0  0  0
    3.0406    8.2889    2.1322 H   0  0  0  0  0
    3.7646    8.7708   -0.1866 H   0  0  0  0  0
    3.7817    6.7979   -1.6692 H   0  0  0  0  0
    0.9383    7.1870   -1.7750 H   0  0  0  0  0
    2.2164    8.9260   -2.4739 H   0  0  0  0  0
    0.9922   10.8720    0.8535 H   0  0  0  0  0
   -1.8634   10.5962    0.2069 H   0  0  0  0  0
   -0.8492   11.4423   -0.9945 H   0  0  0  0  0
   -0.9790   12.0828    0.6720 H   0  0  0  0  0
    6.9386    0.5687    0.0628 H   0  0  0  0  0
   12.9957    1.7752    0.9610 H   0  0  0  0  0
   12.9952   -0.7327    0.7926 H   0  0  0  0  0
   10.7600   -1.8232    0.4354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 33  1  0  0  0
 32 54  1  0  0  0
 33 34  2  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3747670

>  <PubChem CID>
127039957

>  <Formula>
C20H21N11O3

>  <Molecular Weight>
463.462000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(4-pyrimidin-2-yltriazol-1-yl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
-1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)N5C=C(N=N5)C6=NC=CC=N6

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@]4([C@H]([C@H]3O)O)C(=O)NC)N5C=C(N=N5)C6=NC=CC=N6

>  <InChI Std. ID>
InChI=1S/C20H21N11O3/c1-21-16-11-17(27-19(26-16)31-7-10(28-29-31)15-23-4-3-5-24-15)30(8-25-11)12-9-6-20(9,18(34)22-2)14(33)13(12)32/h3-5,7-9,12-14,32-33H,6H2,1-2H3,(H,22,34)(H,21,26,27)/t9-,12-,13+,14+,20+/m1/s1

>  <InChI Key>
ICMWNXPTNGLMIP-SQZQCAMUSA-N

