
 CHEMBL3798200

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.6872   -0.0804    0.2791 C   0  0  0  0  0
    2.1789   -0.0322    0.1993 C   0  0  0  0  0
    2.9883   -1.1770    0.1696 C   0  0  0  0  0
    4.3565   -0.9782    0.0508 C   0  0  0  0  0
    4.9917    0.1999   -0.0259 N   0  0  0  0  0
    4.1291    1.2302    0.0436 C   0  0  0  0  0
    2.7855    1.1914    0.1397 N   0  0  0  0  0
    4.7318    2.5208    0.0326 C   0  0  0  0  0
    5.3020    3.5756    0.0378 C   0  0  0  0  0
    6.0348    4.7990    0.0530 C   0  0  0  0  0
    5.4799    6.0625    0.0240 C   0  0  0  0  0
    6.4758    7.0869    0.0493 C   0  0  0  0  0
    7.7353    6.5478    0.0972 C   0  0  0  0  0
    7.7457    4.8566    0.1123 S   0  0  0  0  0
    9.2190    7.4109    0.1404 Cl  0  0  0  0  0
    4.9017   -2.2322    0.0123 N   0  0  0  0  0
    3.8616   -3.1228    0.1460 C   0  0  0  0  0
    2.6961   -2.5178    0.2256 N   0  0  0  0  0
    6.2847   -2.6298   -0.1837 C   0  0  0  0  0
    6.4599   -3.3483   -1.5149 C   0  0  0  0  0
    5.8770   -2.8983   -2.8292 C   0  0  0  0  0
    7.2720   -2.4510   -2.4446 C   0  0  0  0  0
    7.4459   -1.1257   -1.7195 C   0  0  0  0  0
    7.3753   -1.5273   -0.2307 C   0  0  0  0  0
    8.6588   -2.0601    0.1759 O   0  0  0  0  0
    8.6762   -0.4948   -2.0475 O   0  0  0  0  0
    8.4664   -3.0797   -3.0718 C   0  0  0  0  0
    9.2400   -3.7200   -2.3728 O   0  0  0  0  0
    8.5887   -2.8432   -4.4148 N   0  0  0  0  0
    9.7668   -3.2539   -5.1305 C   0  0  0  0  0
    0.2656    0.9276    0.3396 H   0  0  0  0  0
    0.3734   -0.6401    1.1651 H   0  0  0  0  0
    0.2820   -0.5701   -0.6118 H   0  0  0  0  0
    4.4127    6.2481   -0.0131 H   0  0  0  0  0
    6.2720    8.1498    0.0331 H   0  0  0  0  0
    4.0136   -4.1954    0.1585 H   0  0  0  0  0
    6.5160   -3.3243    0.6345 H   0  0  0  0  0
    6.7565   -4.3850   -1.4022 H   0  0  0  0  0
    5.7736   -3.6473   -3.6093 H   0  0  0  0  0
    5.0777   -2.1659   -2.8387 H   0  0  0  0  0
    6.6350   -0.4451   -1.9963 H   0  0  0  0  0
    7.1997   -0.6774    0.4306 H   0  0  0  0  0
    8.9330   -2.7597   -0.4559 H   0  0  0  0  0
    9.2784   -0.6448   -1.2911 H   0  0  0  0  0
    8.0079   -2.1167   -4.8141 H   0  0  0  0  0
    9.9003   -4.3334   -5.0209 H   0  0  0  0  0
   10.6374   -2.7363   -4.7187 H   0  0  0  0  0
    9.6428   -2.9969   -6.1850 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
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 19 24  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
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 24 25  1  0  0  0
 24 42  1  0  0  0
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 26 44  1  0  0  0
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 30 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3798200

>  <PubChem CID>
127047717

>  <Formula>
C20H18ClN5O3S

>  <Molecular Weight>
443.906000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C2C(=NC(=N1)C#CC3=CC=C(S3)Cl)N(C=N2)C4C5CC5(C(C4O)O)C(=O)NC

>  <Isomeric SMILES>
CC1=C2C(=NC(=N1)C#CC3=CC=C(S3)Cl)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/C20H18ClN5O3S/c1-9-14-18(25-13(24-9)6-4-10-3-5-12(21)30-10)26(8-23-14)15-11-7-20(11,19(29)22-2)17(28)16(15)27/h3,5,8,11,15-17,27-28H,7H2,1-2H3,(H,22,29)/t11-,15-,16+,17+,20+/m1/s1

>  <InChI Key>
IIRQTDSUWBJPCW-XDMUNQMFSA-N

