
 CHEMBL368872

 64 69  0  0  0  0  0  0  0  0999 V2000
    3.2803    4.6705   -2.7119 C   0  0  0  0  0
    4.4597    4.1998   -2.0298 N   0  0  0  0  0
    5.0858    3.0273   -2.3666 C   0  0  0  0  0
    4.7376    2.2496   -3.2389 O   0  0  0  0  0
    6.3526    2.7917   -1.6197 C   0  0  0  0  0
    6.3178    2.6368   -0.1074 C   0  0  0  0  0
    6.5863    1.4353   -0.9715 C   0  0  0  0  0
    7.9858    0.9434   -1.3301 C   0  0  0  0  0
    8.3194    1.7882   -2.5921 C   0  0  0  0  0
    7.6278    3.1479   -2.3544 C   0  0  0  0  0
    8.4688    3.9875   -1.5623 O   0  0  0  0  0
    9.6966    1.9034   -2.9154 O   0  0  0  0  0
    8.8727    0.9743   -0.1776 N   0  0  0  0  0
    9.9673    1.7593    0.0629 C   0  0  0  0  0
   10.4873    1.5510    1.2554 N   0  0  0  0  0
    9.7183    0.5532    1.8048 C   0  0  0  0  0
    8.7109    0.1765    0.9319 C   0  0  0  0  0
    7.7631   -0.7519    1.1442 N   0  0  0  0  0
    7.9174   -1.3089    2.3603 C   0  0  0  0  0
    8.8330   -1.0450    3.3112 N   0  0  0  0  0
    9.7697   -0.0974    3.0544 C   0  0  0  0  0
   10.7388    0.2289    4.0089 N   0  0  0  0  0
   10.3715   -0.0702    5.3920 C   0  0  0  0  0
   11.3340    0.5995    6.4125 C   0  0  0  0  0
   11.3599    2.1319    6.3801 C   0  0  0  0  0
   12.5179    2.8046    6.8097 C   0  0  0  0  0
   12.6004    4.1985    6.7586 C   0  0  0  0  0
   11.5239    4.9450    6.2874 C   0  0  0  0  0
   10.3608    4.2992    5.8791 C   0  0  0  0  0
   10.2766    2.9055    5.9301 C   0  0  0  0  0
   11.0483    0.0063    7.7936 C   0  0  0  0  0
   10.0666    0.5314    8.6478 C   0  0  0  0  0
    9.7494   -0.1111    9.8474 C   0  0  0  0  0
   10.4021   -1.2881   10.2068 C   0  0  0  0  0
   11.3835   -1.8188    9.3742 C   0  0  0  0  0
   11.7061   -1.1760    8.1779 C   0  0  0  0  0
    6.7494   -2.4877    2.7778 Cl  0  0  0  0  0
    2.4533    4.6811   -1.9988 H   0  0  0  0  0
    3.0276    4.0387   -3.5667 H   0  0  0  0  0
    3.4731    5.6906   -3.0539 H   0  0  0  0  0
    4.8214    4.7499   -1.2627 H   0  0  0  0  0
    5.3580    2.6631    0.4006 H   0  0  0  0  0
    7.1216    3.0522    0.4877 H   0  0  0  0  0
    5.8259    0.6693   -1.0655 H   0  0  0  0  0
    7.9502   -0.1113   -1.6345 H   0  0  0  0  0
    7.8238    1.3092   -3.4476 H   0  0  0  0  0
    7.4511    3.6626   -3.3046 H   0  0  0  0  0
    7.9591    4.7888   -1.3479 H   0  0  0  0  0
    9.9385    2.8405   -2.7774 H   0  0  0  0  0
   10.3542    2.4809   -0.6412 H   0  0  0  0  0
   11.1274    1.1545    3.8242 H   0  0  0  0  0
   10.4134   -1.1602    5.5233 H   0  0  0  0  0
    9.3366    0.2311    5.6012 H   0  0  0  0  0
   12.3508    0.2900    6.1247 H   0  0  0  0  0
   13.3724    2.2410    7.1805 H   0  0  0  0  0
   13.5081    4.7006    7.0827 H   0  0  0  0  0
   11.5911    6.0286    6.2393 H   0  0  0  0  0
    9.5171    4.8794    5.5148 H   0  0  0  0  0
    9.3501    2.4409    5.6034 H   0  0  0  0  0
    9.5255    1.4370    8.3844 H   0  0  0  0  0
    8.9803    0.3015   10.4954 H   0  0  0  0  0
   10.1408   -1.7954   11.1317 H   0  0  0  0  0
   11.8875   -2.7424    9.6474 H   0  0  0  0  0
   12.4583   -1.6222    7.5295 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  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 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 50  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 37  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 31  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  2  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL368872

>  <PubChem CID>
73349920

>  <Formula>
C27H27ClN6O3

>  <Molecular Weight>
519.002000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC(C5=CC=CC=C5)C6=CC=CC=C6)Cl

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC(C5=CC=CC=C5)C6=CC=CC=C6)Cl

>  <InChI Std. ID>
InChI=1S/C27H27ClN6O3/c1-29-25(37)27-12-18(27)20(21(35)22(27)36)34-14-31-19-23(32-26(28)33-24(19)34)30-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-18,20-22,35-36H,12-13H2,1H3,(H,29,37)(H,30,32,33)/t18-,20-,21+,22+,27-/m1/s1

>  <InChI Key>
GSEPPCKOQUMRLH-ISRHKJNMSA-N

