
 CHEMBL606228

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.9299   -3.0771    4.1776 C   0  0  0  0  0
    5.4106   -3.0971    4.5425 C   0  0  0  0  0
    6.3719   -2.3446    3.6215 C   0  0  0  0  0
    5.8921   -0.9612    3.1844 C   0  0  0  0  0
    5.3176   -0.8664    1.7540 C   0  0  0  0  0
    4.0288   -1.6623    1.4685 C   0  0  0  0  0
    4.1389   -3.1821    1.5814 C   0  0  0  0  0
    3.5634   -3.7702    2.8697 C   0  0  0  0  0
    4.9897    0.5395    1.5191 N   0  0  0  0  0
    5.5761    1.3524    0.5685 C   0  0  0  0  0
    5.6289    2.7491    0.7745 C   0  0  0  0  0
    6.1375    3.5591   -0.2308 C   0  0  0  0  0
    6.6087    3.1846   -1.4355 N   0  0  0  0  0
    6.5620    1.8361   -1.5901 C   0  0  0  0  0
    6.0716    0.9136   -0.6630 C   0  0  0  0  0
    5.9961    4.8353    0.2432 N   0  0  0  0  0
    5.4605    4.7519    1.4998 C   0  0  0  0  0
    5.2244    3.5063    1.8543 N   0  0  0  0  0
    6.3342    6.0331   -0.4936 C   0  0  0  0  0
    5.6204    6.2074   -1.8558 C   0  0  0  0  0
    5.3417    7.7052   -1.8743 C   0  0  0  0  0
    5.0187    7.9567   -0.4065 C   0  0  0  0  0
    6.0282    7.2069    0.3137 O   0  0  0  0  0
    5.0626    9.4165    0.0289 C   0  0  0  0  0
    4.7538    9.5097    1.4200 O   0  0  0  0  0
    6.5032    8.4214   -2.3038 O   0  0  0  0  0
    4.3667    5.5208   -1.9437 O   0  0  0  0  0
    3.3870   -3.5909    4.9825 H   0  0  0  0  0
    3.5437   -2.0527    4.1898 H   0  0  0  0  0
    5.7503   -4.1362    4.6326 H   0  0  0  0  0
    5.5030   -2.6647    5.5477 H   0  0  0  0  0
    7.3053   -2.2156    4.1865 H   0  0  0  0  0
    6.6558   -2.9578    2.7619 H   0  0  0  0  0
    5.1920   -0.5404    3.9167 H   0  0  0  0  0
    6.7666   -0.2944    3.2185 H   0  0  0  0  0
    6.0962   -1.2088    1.0616 H   0  0  0  0  0
    3.1953   -1.2830    2.0722 H   0  0  0  0  0
    3.7444   -1.4415    0.4292 H   0  0  0  0  0
    3.5658   -3.6250    0.7549 H   0  0  0  0  0
    5.1646   -3.5223    1.4156 H   0  0  0  0  0
    2.4681   -3.7529    2.7867 H   0  0  0  0  0
    3.8414   -4.8298    2.9277 H   0  0  0  0  0
    4.7018    1.0719    2.3430 H   0  0  0  0  0
    6.9375    1.4828   -2.5492 H   0  0  0  0  0
    6.0495   -0.1373   -0.9293 H   0  0  0  0  0
    5.2533    5.6228    2.1089 H   0  0  0  0  0
    7.4226    6.0362   -0.6249 H   0  0  0  0  0
    6.2538    5.8825   -2.6879 H   0  0  0  0  0
    4.5062    7.9821   -2.5242 H   0  0  0  0  0
    4.0506    7.5194   -0.1295 H   0  0  0  0  0
    4.3312   10.0133   -0.5234 H   0  0  0  0  0
    6.0557    9.8540   -0.1074 H   0  0  0  0  0
    5.3398    8.8751    1.8737 H   0  0  0  0  0
    7.1601    8.4265   -1.5843 H   0  0  0  0  0
    4.5710    4.5736   -2.0797 H   0  0  0  0  0
  1  8  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL606228

>  <PubChem CID>
46875025

>  <Formula>
C19H28N4O4

>  <Molecular Weight>
376.457000

>  <IUPAC Name>
(3R,4S,5R)-2-[7-(cyclooctylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCCC(CCC1)NC2=C3C(=NC=C2)N(C=N3)C4C(C(C(O4)CO)O)O

>  <Isomeric SMILES>
C1CCCC(CCC1)NC2=C3C(=NC=C2)N(C=N3)C4[C@@H]([C@@H]([C@H](O4)CO)O)O

>  <InChI Std. ID>
InChI=1S/C19H28N4O4/c24-10-14-16(25)17(26)19(27-14)23-11-21-15-13(8-9-20-18(15)23)22-12-6-4-2-1-3-5-7-12/h8-9,11-12,14,16-17,19,24-26H,1-7,10H2,(H,20,22)/t14-,16-,17-,19?/m1/s1

>  <InChI Key>
APTKSGDBXBZUEM-BSPZJRRFSA-N

