
 MRS 5698

 63 68  0  0  0  0  0  0  0  0999 V2000
    3.6293    4.7510   -3.9002 C   0  0  0  0  0
    4.6321    4.4640   -2.9049 N   0  0  0  0  0
    5.3349    3.2876   -2.8857 C   0  0  0  0  0
    5.2211    2.3672   -3.6790 O   0  0  0  0  0
    6.3715    3.2273   -1.8193 C   0  0  0  0  0
    5.9491    3.2929   -0.3608 C   0  0  0  0  0
    6.4492    1.9943   -0.9326 C   0  0  0  0  0
    7.8883    1.5169   -0.8710 C   0  0  0  0  0
    8.5937    2.2727   -2.0298 C   0  0  0  0  0
    7.7837    3.5705   -2.2415 C   0  0  0  0  0
    8.3200    4.6170   -1.4285 O   0  0  0  0  0
    9.9783    2.5251   -1.8286 O   0  0  0  0  0
    8.4608    1.6034    0.4619 N   0  0  0  0  0
    9.0060    2.6950    1.0855 C   0  0  0  0  0
    9.4257    2.4253    2.3035 N   0  0  0  0  0
    9.1515    1.0888    2.4777 C   0  0  0  0  0
    8.5563    0.5543    1.3451 C   0  0  0  0  0
    8.1748   -0.7217    1.1598 N   0  0  0  0  0
    8.4569   -1.4626    2.2507 C   0  0  0  0  0
    9.0294   -1.0814    3.4116 N   0  0  0  0  0
    9.3854    0.2178    3.5603 C   0  0  0  0  0
    9.9727    0.6671    4.7472 N   0  0  0  0  0
   10.7428   -0.3326    5.4623 C   0  0  0  0  0
   11.3777    0.2947    6.6830 C   0  0  0  0  0
   10.5752    0.8737    7.6799 C   0  0  0  0  0
   11.1585    1.4357    8.8143 C   0  0  0  0  0
   12.5424    1.4259    8.9751 C   0  0  0  0  0
   13.3491    0.8516    7.9929 C   0  0  0  0  0
   12.7704    0.2888    6.8528 C   0  0  0  0  0
   10.1636    2.1440   10.0267 Cl  0  0  0  0  0
    8.2283   -2.8634    2.1352 C   0  0  0  0  0
    8.1298   -4.0605    2.0643 C   0  0  0  0  0
    8.1132   -5.4867    1.9947 C   0  0  0  0  0
    7.2598   -6.2255    2.8167 C   0  0  0  0  0
    7.2913   -7.6159    2.7571 C   0  0  0  0  0
    8.1618   -8.2681    1.8900 C   0  0  0  0  0
    9.0129   -7.5388    1.0669 C   0  0  0  0  0
    8.9885   -6.1434    1.1194 C   0  0  0  0  0
    8.1915   -9.6068    1.8430 F   0  0  0  0  0
    6.4770   -8.3253    3.5508 F   0  0  0  0  0
    2.6609    4.8201   -3.3991 H   0  0  0  0  0
    3.5934    3.9803   -4.6735 H   0  0  0  0  0
    3.8681    5.7168   -4.3534 H   0  0  0  0  0
    4.7839    5.1414   -2.1698 H   0  0  0  0  0
    4.8892    3.3450   -0.1262 H   0  0  0  0  0
    6.5583    3.8429    0.3449 H   0  0  0  0  0
    5.7422    1.1882   -1.0928 H   0  0  0  0  0
    7.9133    0.4517   -1.1371 H   0  0  0  0  0
    8.4913    1.6607   -2.9357 H   0  0  0  0  0
    7.8552    3.8957   -3.2851 H   0  0  0  0  0
    7.8062    5.4207   -1.6261 H   0  0  0  0  0
   10.0480    3.4577   -1.5398 H   0  0  0  0  0
    9.0776    3.6682    0.6229 H   0  0  0  0  0
   10.4485    1.5535    4.5887 H   0  0  0  0  0
   11.5212   -0.7514    4.8117 H   0  0  0  0  0
   10.1069   -1.1611    5.7997 H   0  0  0  0  0
    9.4935    0.8859    7.5597 H   0  0  0  0  0
   12.9966    1.8620    9.8605 H   0  0  0  0  0
   14.4293    0.8408    8.1159 H   0  0  0  0  0
   13.4155   -0.1568    6.0979 H   0  0  0  0  0
    6.5794   -5.7376    3.5080 H   0  0  0  0  0
    9.6911   -8.0574    0.3967 H   0  0  0  0  0
    9.6600   -5.5710    0.4821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  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 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 31 32  3  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 62  1  0  0  0
 38 63  1  0  0  0
M  END

>  <Chemical Name>
MRS 5698

>  <PubChem CID>
57523213

>  <Formula>
C28H23ClF2N6O3

>  <Molecular Weight>
564.978000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

>  <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)F)F

>  <InChI Std. ID>
InChI=1S/C28H23ClF2N6O3/c1-32-27(40)28-11-17(28)22(23(38)24(28)39)37-13-34-21-25(33-12-15-3-2-4-16(29)9-15)35-20(36-26(21)37)8-6-14-5-7-18(30)19(31)10-14/h2-5,7,9-10,13,17,22-24,38-39H,11-12H2,1H3,(H,32,40)(H,33,35,36)/t17-,22-,23+,24+,28+/m1/s1

>  <InChI Key>
LYLLLJJYBWLGHW-CIZVZKTGSA-N

