
 CHEMBL3800048

 51 55  0  0  0  0  0  0  0  0999 V2000
    0.7100   -0.0527    0.2592 C   0  0  0  0  0
    2.2016   -0.0013    0.1797 C   0  0  0  0  0
    3.0146   -1.1434    0.1555 C   0  0  0  0  0
    4.3830   -0.9410    0.0413 C   0  0  0  0  0
    5.0154    0.2389   -0.0390 N   0  0  0  0  0
    4.1477    1.2670    0.0212 C   0  0  0  0  0
    2.8037    1.2231    0.1144 N   0  0  0  0  0
    4.7406    2.5630   -0.0055 C   0  0  0  0  0
    5.2851    3.6325   -0.0199 C   0  0  0  0  0
    5.9736    4.8865   -0.0350 C   0  0  0  0  0
    5.2787    6.0738    0.2042 C   0  0  0  0  0
    5.9567    7.2949    0.1875 C   0  0  0  0  0
    7.3282    7.3290   -0.0643 C   0  0  0  0  0
    8.0237    6.1439   -0.3012 C   0  0  0  0  0
    7.3473    4.9226   -0.2862 C   0  0  0  0  0
    4.9315   -2.1939    0.0147 N   0  0  0  0  0
    3.8925   -3.0866    0.1429 C   0  0  0  0  0
    2.7251   -2.4848    0.2149 N   0  0  0  0  0
    6.3174   -2.5904   -0.1596 C   0  0  0  0  0
    6.5141   -3.3152   -1.4841 C   0  0  0  0  0
    5.9539   -2.8714   -2.8106 C   0  0  0  0  0
    7.3426   -2.4240   -2.4031 C   0  0  0  0  0
    7.5038   -1.0939   -1.6831 C   0  0  0  0  0
    7.4080   -1.4877   -0.1937 C   0  0  0  0  0
    8.6850   -2.0192    0.2366 O   0  0  0  0  0
    8.7404   -0.4634   -1.9901 O   0  0  0  0  0
    8.5493   -3.0597   -2.9966 C   0  0  0  0  0
    9.3377   -3.6394   -2.2614 O   0  0  0  0  0
    8.6647   -2.9060   -4.3518 N   0  0  0  0  0
    9.8477   -3.3372   -5.0481 C   0  0  0  0  0
    0.2861    0.9544    0.3196 H   0  0  0  0  0
    0.3971   -0.6124    1.1456 H   0  0  0  0  0
    0.3055   -0.5435   -0.6314 H   0  0  0  0  0
    4.2093    6.0567    0.4022 H   0  0  0  0  0
    5.4155    8.2187    0.3735 H   0  0  0  0  0
    7.8555    8.2792   -0.0767 H   0  0  0  0  0
    9.0928    6.1689   -0.4977 H   0  0  0  0  0
    7.8970    4.0030   -0.4712 H   0  0  0  0  0
    4.0469   -4.1587    0.1592 H   0  0  0  0  0
    6.5369   -3.2813    0.6651 H   0  0  0  0  0
    6.8069   -4.3518   -1.3610 H   0  0  0  0  0
    5.8621   -3.6249   -3.5877 H   0  0  0  0  0
    5.1563   -2.1376   -2.8369 H   0  0  0  0  0
    6.6978   -0.4147   -1.9771 H   0  0  0  0  0
    7.2214   -0.6349    0.4608 H   0  0  0  0  0
    8.9679   -2.7246   -0.3854 H   0  0  0  0  0
    9.3453   -0.6600   -1.2464 H   0  0  0  0  0
    8.0504   -2.2403   -4.8031 H   0  0  0  0  0
   10.0067   -4.4033   -4.8672 H   0  0  0  0  0
   10.7081   -2.7736   -4.6781 H   0  0  0  0  0
    9.7109   -3.1541   -6.1161 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  7  1  0  0  0
  2  3  2  0  0  0
  3 18  1  0  0  0
  3  4  1  0  0  0
  4 16  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  3  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 39  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
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 20 22  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 42  1  0  0  0
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 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3800048

>  <PubChem CID>
127047826

>  <Formula>
C22H21N5O3

>  <Molecular Weight>
403.442000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C2C(=NC(=N1)C#CC3=CC=CC=C3)N(C=N2)C4C5CC5(C(C4O)O)C(=O)NC

>  <Isomeric SMILES>
CC1=C2C(=NC(=N1)C#CC3=CC=CC=C3)N(C=N2)[C@@H]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C22H21N5O3/c1-12-16-20(26-15(25-12)9-8-13-6-4-3-5-7-13)27(11-24-16)17-14-10-22(14,21(30)23-2)19(29)18(17)28/h3-7,11,14,17-19,28-29H,10H2,1-2H3,(H,23,30)/t14-,17-,18+,19+,22+/m1/s1

>  <InChI Key>
XKGTXFGCMPVVQJ-JWQSXIGZSA-N

