
 CHEMBL402574

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.8829    0.2644   -2.3948 C   0  0  0  0  0
    2.9757    0.6342   -1.5314 N   0  0  0  0  0
    4.2501    0.8262   -1.9971 C   0  0  0  0  0
    4.6119    0.7458   -3.1604 O   0  0  0  0  0
    5.2171    1.2343   -0.9427 C   0  0  0  0  0
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    6.5281    0.4746   -0.8134 C   0  0  0  0  0
    7.6912    1.4646   -0.7222 C   0  0  0  0  0
    7.0391    2.7714   -1.2867 C   0  0  0  0  0
    5.5571    2.7014   -0.8700 C   0  0  0  0  0
    5.4343    3.2023    0.4655 O   0  0  0  0  0
    7.6166    4.0054   -0.8865 O   0  0  0  0  0
    8.3279    1.4976    0.5916 N   0  0  0  0  0
    9.0192    2.5399    1.1592 C   0  0  0  0  0
    9.4228    2.2719    2.3840 N   0  0  0  0  0
    9.0974    0.9510    2.5747 C   0  0  0  0  0
    8.5003    0.4252    1.4397 C   0  0  0  0  0
    8.1474   -0.8564    1.2424 N   0  0  0  0  0
    8.4103   -1.6004    2.3323 C   0  0  0  0  0
    8.9341   -1.2166    3.5130 N   0  0  0  0  0
    9.2905    0.0827    3.6682 C   0  0  0  0  0
    9.8247    0.5344    4.8790 N   0  0  0  0  0
   10.5303   -0.4743    5.6434 C   0  0  0  0  0
   11.0939    0.1392    6.9044 C   0  0  0  0  0
   10.2372    0.6992    7.8663 C   0  0  0  0  0
   10.7573    1.2343    9.0439 C   0  0  0  0  0
   12.1302    1.2187    9.2807 C   0  0  0  0  0
   12.9902    0.6676    8.3309 C   0  0  0  0  0
   12.4752    0.1311    7.1489 C   0  0  0  0  0
    9.6971    1.9121   10.2179 Cl  0  0  0  0  0
    8.1101   -2.9902    2.2210 C   0  0  0  0  0
    7.8755   -4.1661    2.1325 C   0  0  0  0  0
    1.6056   -0.7685   -2.1712 H   0  0  0  0  0
    2.1530    0.3557   -3.4493 H   0  0  0  0  0
    1.0372    0.9200   -2.1716 H   0  0  0  0  0
    2.8068    0.6750   -0.5351 H   0  0  0  0  0
    4.9577   -0.6408    0.2818 H   0  0  0  0  0
    5.6119    0.7569    1.2220 H   0  0  0  0  0
    6.7251   -0.3561   -1.4804 H   0  0  0  0  0
    8.4928    1.1568   -1.4065 H   0  0  0  0  0
    7.0907    2.7188   -2.3822 H   0  0  0  0  0
    4.9386    3.3293   -1.5199 H   0  0  0  0  0
    4.4953    3.1284    0.7122 H   0  0  0  0  0
    7.1106    4.2837   -0.0923 H   0  0  0  0  0
    9.2103    3.4765    0.6533 H   0  0  0  0  0
   10.3180    1.4147    4.7436 H   0  0  0  0  0
   11.3417   -0.9061    5.0439 H   0  0  0  0  0
    9.8615   -1.2931    5.9388 H   0  0  0  0  0
    9.1637    0.7143    7.6875 H   0  0  0  0  0
   12.5351    1.6321   10.2002 H   0  0  0  0  0
   14.0620    0.6528    8.5124 H   0  0  0  0  0
   13.1603   -0.2989    6.4207 H   0  0  0  0  0
    7.6795   -5.2094    2.0589 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
  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 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 12 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL402574

>  <PubChem CID>
44449113

>  <Formula>
C22H21ClN6O3

>  <Molecular Weight>
452.899000

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

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#C

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#C

>  <InChI Std. ID>
InChI=1S/C22H21ClN6O3/c1-3-14-27-19(25-9-11-5-4-6-12(23)7-11)15-20(28-14)29(10-26-15)16-13-8-22(13,21(32)24-2)18(31)17(16)30/h1,4-7,10,13,16-18,30-31H,8-9H2,2H3,(H,24,32)(H,25,27,28)/t13-,16-,17+,18+,22+/m1/s1

>  <InChI Key>
LUOMIGGBSDWMMY-QKWCYAJMSA-N

