
 CHEMBL3612931

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.8983    0.5677    1.1882 C   0  0  0  0  0
    2.4061    0.4856    1.0191 C   0  0  0  0  0
    2.9058    1.7231    0.4442 N   0  0  0  0  0
    4.2892    1.7748    0.2456 C   0  0  0  0  0
    5.0049    0.6291    0.0841 N   0  0  0  0  0
    6.3283    0.7259   -0.1212 C   0  0  0  0  0
    7.0885    1.8317   -0.1844 N   0  0  0  0  0
    6.3575    2.9387   -0.0205 C   0  0  0  0  0
    4.9915    3.0019    0.2040 C   0  0  0  0  0
    4.5935    4.3133    0.3612 N   0  0  0  0  0
    5.6928    5.0237    0.2108 C   0  0  0  0  0
    6.7939    4.2350   -0.0257 N   0  0  0  0  0
    8.1394    4.7414   -0.2461 C   0  0  0  0  0
    8.7272    5.3564    1.0163 C   0  0  0  0  0
    8.6698    4.7570    2.3963 C   0  0  0  0  0
    9.8578    4.4521    1.5083 C   0  0  0  0  0
    9.8250    3.2087    0.6332 C   0  0  0  0  0
    9.2339    3.7338   -0.6926 C   0  0  0  0  0
   10.2760    4.4017   -1.4435 O   0  0  0  0  0
   11.1147    2.6374    0.4546 O   0  0  0  0  0
   11.1711    5.1166    1.7291 C   0  0  0  0  0
   11.6312    5.8291    0.8472 O   0  0  0  0  0
   11.7680    4.8105    2.9229 N   0  0  0  0  0
   13.1246    5.2098    3.1891 C   0  0  0  0  0
    7.0636   -0.4874   -0.1969 C   0  0  0  0  0
    7.7989   -1.4338   -0.2209 C   0  0  0  0  0
    8.7713   -2.4766   -0.2064 C   0  0  0  0  0
   10.1360   -2.2625   -0.1580 C   0  0  0  0  0
   10.8704   -3.4851   -0.1222 C   0  0  0  0  0
   10.0268   -4.5655   -0.1468 C   0  0  0  0  0
    8.3888   -4.1431   -0.2163 S   0  0  0  0  0
   10.4830   -6.2204   -0.1097 Cl  0  0  0  0  0
    0.5119   -0.3688    1.6031 H   0  0  0  0  0
    0.4040    0.7461    0.2275 H   0  0  0  0  0
    0.6218    1.3820    1.8659 H   0  0  0  0  0
    2.6337   -0.3646    0.3648 H   0  0  0  0  0
    2.8685    0.3019    1.9963 H   0  0  0  0  0
    2.5718    2.5894    0.8612 H   0  0  0  0  0
    5.7534    6.1039    0.2673 H   0  0  0  0  0
    8.0426    5.5207   -1.0133 H   0  0  0  0  0
    8.9216    6.4188    0.9165 H   0  0  0  0  0
    8.8165    5.4308    3.2361 H   0  0  0  0  0
    7.9554    3.9692    2.6058 H   0  0  0  0  0
    9.1891    2.4519    1.1010 H   0  0  0  0  0
    8.8841    2.9352   -1.3488 H   0  0  0  0  0
   10.7110    5.0715   -0.8721 H   0  0  0  0  0
   11.4415    2.9575   -0.4106 H   0  0  0  0  0
   11.3807    4.0395    3.4521 H   0  0  0  0  0
   13.2286    6.2870    3.0341 H   0  0  0  0  0
   13.7933    4.6786    2.5062 H   0  0  0  0  0
   13.3680    4.9537    4.2228 H   0  0  0  0  0
   10.5855   -1.2764   -0.1439 H   0  0  0  0  0
   11.9496   -3.5565   -0.0775 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  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
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 19 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  3  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
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 28 29  1  0  0  0
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 29 53  1  0  0  0
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 30 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3612931

>  <PubChem CID>
122188570

>  <Formula>
C21H21ClN6O3S

>  <Molecular Weight>
472.948000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(ethylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CC=C(S5)Cl

>  <Isomeric SMILES>
CCNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@]4([C@H]([C@H]3O)O)C(=O)NC)C#CC5=CC=C(S5)Cl

>  <InChI Std. ID>
InChI=1S/C21H21ClN6O3S/c1-3-24-18-14-19(27-13(26-18)7-5-10-4-6-12(22)32-10)28(9-25-14)15-11-8-21(11,20(31)23-2)17(30)16(15)29/h4,6,9,11,15-17,29-30H,3,8H2,1-2H3,(H,23,31)(H,24,26,27)/t11-,15-,16+,17+,21+/m1/s1

>  <InChI Key>
QINHVPXTCNLQAU-RUZZFIIFSA-N

