
 CHEMBL2064658

 65 70  0  0  0  0  0  0  0  0999 V2000
    2.0289    0.6197   -2.2964 C   0  0  0  0  0
    3.1706    0.9406   -1.4779 N   0  0  0  0  0
    4.4494    0.9488   -1.9701 C   0  0  0  0  0
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    5.9627    3.3882    0.2511 O   0  0  0  0  0
    8.1697    3.8165   -1.2732 O   0  0  0  0  0
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    9.2719    2.4828    1.0614 C   0  0  0  0  0
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    9.2779    0.9654    2.5552 C   0  0  0  0  0
    8.7094    0.3929    1.4293 C   0  0  0  0  0
    8.3359   -0.8897    1.2844 N   0  0  0  0  0
    8.5541   -1.5826    2.4176 C   0  0  0  0  0
    9.0526   -1.1498    3.5929 N   0  0  0  0  0
    9.4198    0.1512    3.6962 C   0  0  0  0  0
    9.9175    0.6593    4.8991 N   0  0  0  0  0
   10.6379   -0.2973    5.7127 C   0  0  0  0  0
   11.1546    0.3996    6.9492 C   0  0  0  0  0
   10.3501    0.4964    8.0952 C   0  0  0  0  0
   10.8247    1.1499    9.2315 C   0  0  0  0  0
   12.0945    1.7236    9.2386 C   0  0  0  0  0
   12.8944    1.6486    8.0983 C   0  0  0  0  0
   12.4260    0.9931    6.9579 C   0  0  0  0  0
    9.8361    1.2483   10.6369 Cl  0  0  0  0  0
    8.3228   -2.9870    2.3371 C   0  0  0  0  0
    8.2223   -4.1787    2.2597 C   0  0  0  0  0
    8.2113   -5.6045    2.1534 C   0  0  0  0  0
    7.3469   -6.3715    2.9320 C   0  0  0  0  0
    7.3810   -7.7672    2.8404 C   0  0  0  0  0
    8.3050   -8.4075    2.0092 C   0  0  0  0  0
    9.1153   -7.6268    1.1819 C   0  0  0  0  0
    9.0870   -6.2327    1.2676 C   0  0  0  0  0
    8.2609   -9.7965    1.8412 N   0  0  0  0  0
    1.6481   -0.3555   -1.9837 H   0  0  0  0  0
    2.2876    0.5936   -3.3574 H   0  0  0  0  0
    1.2617    1.3784   -2.1215 H   0  0  0  0  0
    3.0251    1.0851   -0.4877 H   0  0  0  0  0
    5.0465   -0.3925    0.4152 H   0  0  0  0  0
    5.8634    0.9991    1.2281 H   0  0  0  0  0
    6.7968   -0.4410   -1.3889 H   0  0  0  0  0
    8.7322    0.8677   -1.4316 H   0  0  0  0  0
    7.4409    2.4306   -2.5788 H   0  0  0  0  0
    5.4071    3.3943   -1.7213 H   0  0  0  0  0
    5.0386    3.3960    0.5573 H   0  0  0  0  0
    7.6992    4.2773   -0.5459 H   0  0  0  0  0
    9.4925    3.3930    0.5225 H   0  0  0  0  0
   10.3909    1.5462    4.7386 H   0  0  0  0  0
   11.4811   -0.7306    5.1591 H   0  0  0  0  0
    9.9901   -1.1283    6.0204 H   0  0  0  0  0
    9.3520    0.0638    8.0938 H   0  0  0  0  0
   12.4632    2.2335   10.1243 H   0  0  0  0  0
   13.8820    2.1030    8.0968 H   0  0  0  0  0
   13.0575    0.9479    6.0726 H   0  0  0  0  0
    6.6416   -5.8957    3.6082 H   0  0  0  0  0
    6.6825   -8.3518    3.4330 H   0  0  0  0  0
    9.7851   -8.0971    0.4673 H   0  0  0  0  0
    9.7482   -5.6441    0.6360 H   0  0  0  0  0
    9.1299  -10.1900    1.4928 H   0  0  0  0  0
    7.9189  -10.2936    2.6577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  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 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
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 39 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064658

>  <PubChem CID>
57523214

>  <Formula>
C28H26ClN7O3

>  <Molecular Weight>
544.012000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)C#CC6=CC=C(C=C6)N

>  <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#CC6=CC=C(C=C6)N

>  <InChI Std. ID>
InChI=1S/C28H26ClN7O3/c1-31-27(39)28-12-19(28)22(23(37)24(28)38)36-14-33-21-25(32-13-16-3-2-4-17(29)11-16)34-20(35-26(21)36)10-7-15-5-8-18(30)9-6-15/h2-6,8-9,11,14,19,22-24,37-38H,12-13,30H2,1H3,(H,31,39)(H,32,34,35)/t19-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
QIPXFOSNBJEEPA-WANRRHMFSA-N

