
 CHEMBL402607

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.5512    0.3639   -2.0152 C   0  0  0  0  0
    2.4906    0.8009   -1.0147 N   0  0  0  0  0
    3.8311    0.8734   -1.2916 C   0  0  0  0  0
    4.3453    0.5980   -2.3646 O   0  0  0  0  0
    4.6617    1.3692   -0.1569 C   0  0  0  0  0
    5.1442    0.4000    0.9086 C   0  0  0  0  0
    6.1198    0.9295   -0.1068 C   0  0  0  0  0
    6.9976    2.1563    0.0944 C   0  0  0  0  0
    6.0497    3.3342   -0.2616 C   0  0  0  0  0
    4.6339    2.8592    0.1251 C   0  0  0  0  0
    4.3764    3.0957    1.5058 O   0  0  0  0  0
    6.3891    4.6048    0.2558 O   0  0  0  0  0
    7.7331    2.0814    1.3438 N   0  0  0  0  0
    8.7234    1.1393    1.5473 C   0  0  0  0  0
    9.3009    1.2565    2.7216 N   0  0  0  0  0
    8.6714    2.3293    3.3078 C   0  0  0  0  0
    7.6871    2.8505    2.4775 C   0  0  0  0  0
    6.8913    3.8944    2.7592 N   0  0  0  0  0
    7.1589    4.3951    3.9819 C   0  0  0  0  0
    8.0769    4.0037    4.8802 N   0  0  0  0  0
    8.8645    2.9463    4.5591 C   0  0  0  0  0
    9.8626    2.4873    5.4409 N   0  0  0  0  0
    9.6806    2.6677    6.8146 O   0  0  0  0  0
   10.7350    3.5192    7.2555 C   0  0  0  0  0
    6.1949    5.7311    4.4454 Cl  0  0  0  0  0
    0.5396    0.4630   -1.6153 H   0  0  0  0  0
    1.7556   -0.6803   -2.2656 H   0  0  0  0  0
    1.6601    0.9799   -2.9124 H   0  0  0  0  0
    2.1552    1.0121   -0.0850 H   0  0  0  0  0
    4.8543   -0.6432    0.8246 H   0  0  0  0  0
    5.2221    0.7367    1.9366 H   0  0  0  0  0
    6.4939    0.2552   -0.8685 H   0  0  0  0  0
    7.7841    2.1566   -0.6740 H   0  0  0  0  0
    6.0642    3.4287   -1.3563 H   0  0  0  0  0
    3.8778    3.3982   -0.4557 H   0  0  0  0  0
    3.4481    2.8686    1.6785 H   0  0  0  0  0
    6.1897    4.5613    1.2184 H   0  0  0  0  0
    8.9738    0.3978    0.7984 H   0  0  0  0  0
   10.1480    1.5410    5.1859 H   0  0  0  0  0
   10.5922    3.7163    8.3216 H   0  0  0  0  0
   10.7177    4.4744    6.7202 H   0  0  0  0  0
   11.7033    3.0258    7.1206 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  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 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 38  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 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402607

>  <PubChem CID>
44448978

>  <Formula>
C14H17ClN6O4

>  <Molecular Weight>
368.778000

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

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NOC)Cl

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NOC)Cl

>  <InChI Std. ID>
InChI=1S/C14H17ClN6O4/c1-16-12(24)14-3-5(14)7(8(22)9(14)23)21-4-17-6-10(20-25-2)18-13(15)19-11(6)21/h4-5,7-9,22-23H,3H2,1-2H3,(H,16,24)(H,18,19,20)/t5-,7-,8+,9+,14+/m1/s1

>  <InChI Key>
IDFINWOKYJJUJZ-RGUAOFKASA-N

