
 CHEMBL3799738

 45 49  0  0  0  0  0  0  0  0999 V2000
    2.1105   -0.9151   -2.0100 C   0  0  0  0  0
    2.9008   -0.2108   -1.0338 N   0  0  0  0  0
    4.1341    0.2964   -1.3482 C   0  0  0  0  0
    4.7073    0.1710   -2.4192 O   0  0  0  0  0
    4.7483    1.1108   -0.2651 C   0  0  0  0  0
    5.0550    0.4723    1.0793 C   0  0  0  0  0
    6.1849    0.8025    0.1415 C   0  0  0  0  0
    6.9786    2.1065    0.1956 C   0  0  0  0  0
    6.1009    3.0567   -0.6699 C   0  0  0  0  0
    4.6429    2.6175   -0.4101 C   0  0  0  0  0
    4.1232    3.1899    0.7848 O   0  0  0  0  0
    6.3246    4.4459   -0.5389 O   0  0  0  0  0
    7.3645    2.4243    1.5602 N   0  0  0  0  0
    8.1885    1.6061    2.3077 C   0  0  0  0  0
    8.3744    2.0559    3.5295 N   0  0  0  0  0
    7.6664    3.2281    3.5787 C   0  0  0  0  0
    7.4690    4.1645    4.5921 C   0  0  0  0  0
    6.7011    5.2599    4.3585 N   0  0  0  0  0
    6.1718    5.3864    3.1270 C   0  0  0  0  0
    6.2979    4.5609    2.0707 N   0  0  0  0  0
    7.0484    3.4874    2.3624 C   0  0  0  0  0
    5.3591    6.5299    2.8808 C   0  0  0  0  0
    4.6528    7.4432    2.5593 C   0  0  0  0  0
    3.7980    8.4754    2.0725 C   0  0  0  0  0
    3.2004    8.4645    0.8273 C   0  0  0  0  0
    2.3972    9.6236    0.6054 C   0  0  0  0  0
    2.4296   10.4573    1.6932 C   0  0  0  0  0
    3.3892    9.8771    2.9615 S   0  0  0  0  0
    1.6116   11.9585    1.8563 Cl  0  0  0  0  0
    1.3318   -1.4759   -1.4884 H   0  0  0  0  0
    2.7422   -1.5952   -2.5873 H   0  0  0  0  0
    1.6532   -0.1834   -2.6816 H   0  0  0  0  0
    2.4868    0.0160   -0.1394 H   0  0  0  0  0
    4.8238   -0.5790    1.2214 H   0  0  0  0  0
    4.9244    1.0592    1.9818 H   0  0  0  0  0
    6.7053    0.0010   -0.3694 H   0  0  0  0  0
    7.9329    1.9780   -0.3338 H   0  0  0  0  0
    6.3203    2.8121   -1.7189 H   0  0  0  0  0
    3.9983    2.9305   -1.2386 H   0  0  0  0  0
    3.1778    2.9706    0.8280 H   0  0  0  0  0
    6.0101    4.6817    0.3626 H   0  0  0  0  0
    8.6090    0.6910    1.9086 H   0  0  0  0  0
    7.9016    4.0606    5.5791 H   0  0  0  0  0
    3.3334    7.6657    0.1065 H   0  0  0  0  0
    1.8401    9.8275   -0.3002 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 38  1  0  0  0
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 23 24  1  0  0  0
 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3799738

>  <PubChem CID>
127047719

>  <Formula>
C19H16ClN5O3S

>  <Molecular Weight>
429.879000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=CN=C(N=C43)C#CC5=CC=C(S5)Cl

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=CN=C(N=C43)C#CC5=CC=C(S5)Cl

>  <InChI Std. ID>
InChI=1S/C19H16ClN5O3S/c1-21-18(28)19-6-10(19)14(15(26)16(19)27)25-8-23-11-7-22-13(24-17(11)25)5-3-9-2-4-12(20)29-9/h2,4,7-8,10,14-16,26-27H,6H2,1H3,(H,21,28)/t10-,14-,15+,16+,19+/m1/s1

>  <InChI Key>
QJNZCWJOFSQYDZ-PSWYODQGSA-N

