
 CHEMBL220386

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.9988   10.0972    0.0771 C   0  0  0  0  0
    1.6517    8.6273    0.2034 C   0  0  0  0  0
    2.7040    7.8938    0.8706 N   0  0  0  0  0
    2.4898    6.6159    1.3435 C   0  0  0  0  0
    1.4012    6.0477    1.3244 O   0  0  0  0  0
    3.7321    5.9918    1.9713 C   0  0  0  0  0
    3.6325    4.4702    2.0808 C   0  0  0  0  0
    5.0850    4.1305    2.3534 C   0  0  0  0  0
    5.7914    5.1002    1.3836 C   0  0  0  0  0
    4.9443    6.2768    1.2541 O   0  0  0  0  0
    7.1256    5.5037    1.7780 N   0  0  0  0  0
    7.5965    6.7831    1.9173 C   0  0  0  0  0
    8.8608    6.8107    2.2862 N   0  0  0  0  0
    9.2242    5.4848    2.3842 C   0  0  0  0  0
    8.1630    4.6545    2.0571 C   0  0  0  0  0
    8.1574    3.3103    2.0352 N   0  0  0  0  0
    9.3628    2.8287    2.4027 C   0  0  0  0  0
   10.4719    3.5064    2.7499 N   0  0  0  0  0
   10.4312    4.8647    2.7505 C   0  0  0  0  0
   11.5750    5.6150    3.0979 N   0  0  0  0  0
   12.4533    5.0734    4.0462 O   0  0  0  0  0
   13.5207    4.4554    3.3294 C   0  0  0  0  0
    9.5035    1.4128    2.4119 C   0  0  0  0  0
    9.6953    0.2245    2.4266 C   0  0  0  0  0
    9.9842   -1.1735    2.4457 C   0  0  0  0  0
   11.2744   -1.6197    2.1369 C   0  0  0  0  0
   11.5638   -2.9850    2.1566 C   0  0  0  0  0
   10.5622   -3.8915    2.4856 C   0  0  0  0  0
    9.2770   -3.4592    2.7962 C   0  0  0  0  0
    8.9853   -2.0939    2.7767 C   0  0  0  0  0
   10.8396   -5.2016    2.5048 F   0  0  0  0  0
    5.3641    4.4250    3.7288 O   0  0  0  0  0
    3.2401    3.8502    0.8532 O   0  0  0  0  0
    1.1790   10.6446   -0.3976 H   0  0  0  0  0
    2.9006   10.2352   -0.5285 H   0  0  0  0  0
    2.1866   10.5414    1.0604 H   0  0  0  0  0
    1.5041    8.1793   -0.7848 H   0  0  0  0  0
    0.7225    8.5043    0.7705 H   0  0  0  0  0
    3.6711    8.1217    0.6570 H   0  0  0  0  0
    3.8406    6.4373    2.9690 H   0  0  0  0  0
    2.9489    4.1530    2.8745 H   0  0  0  0  0
    5.3515    3.0892    2.1451 H   0  0  0  0  0
    5.8709    4.6635    0.3805 H   0  0  0  0  0
    6.9789    7.6548    1.7395 H   0  0  0  0  0
   11.2954    6.5728    3.3166 H   0  0  0  0  0
   14.1111    3.8713    4.0408 H   0  0  0  0  0
   14.1639    5.2197    2.8833 H   0  0  0  0  0
   13.1538    3.7745    2.5542 H   0  0  0  0  0
   12.0574   -0.9085    1.8824 H   0  0  0  0  0
   12.5599   -3.3446    1.9196 H   0  0  0  0  0
    8.5130   -4.1861    3.0514 H   0  0  0  0  0
    7.9818   -1.7545    3.0209 H   0  0  0  0  0
    5.2369    3.5988    4.2308 H   0  0  0  0  0
    2.3163    4.1314    0.6801 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 43  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  3  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 32 53  1  0  0  0
 33 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL220386

>  <PubChem CID>
16115750

>  <Formula>
C21H21FN6O5

>  <Molecular Weight>
456.434000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-5-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=C(N=C3NOC)C#CC4=CC=C(C=C4)F)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3NOC)C#CC4=CC=C(C=C4)F)O)O

>  <InChI Std. ID>
InChI=1S/C21H21FN6O5/c1-3-23-20(31)17-15(29)16(30)21(33-17)28-10-24-14-18(27-32-2)25-13(26-19(14)28)9-6-11-4-7-12(22)8-5-11/h4-5,7-8,10,15-17,21,29-30H,3H2,1-2H3,(H,23,31)(H,25,26,27)/t15-,16+,17-,21+/m0/s1

>  <InChI Key>
AHXLSRFNPIOZKZ-GRXQJBFDSA-N

