
 SCHEMBL2193737

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.1670    1.4810   -0.2289 C   0  0  0  0  0
    3.1105    1.3047   -1.4212 C   0  0  0  0  0
    3.7902   -0.0688   -1.4103 C   0  0  0  0  0
    2.2955    1.4400   -2.7157 C   0  0  0  0  0
    4.0769    2.3893   -1.4778 O   0  0  0  0  0
    5.0682    2.5094   -0.5627 C   0  0  0  0  0
    5.2058    1.8061    0.4285 O   0  0  0  0  0
    5.8701    3.6166   -0.7851 N   0  0  0  0  0
    7.0981    3.7947   -0.0256 C   0  0  0  0  0
    6.9615    4.6974    1.1958 C   0  0  0  0  0
    6.3933    6.0840    0.9079 C   0  0  0  0  0
    4.8930    6.1928    0.5688 C   0  0  0  0  0
    4.3620    5.5374   -0.7237 C   0  0  0  0  0
    5.3788    4.7517   -1.5446 C   0  0  0  0  0
    4.0130    5.9846    1.7219 N   0  0  0  0  0
    3.3311    7.0271    2.3301 C   0  0  0  0  0
    2.5589    6.6226    3.3162 N   0  0  0  0  0
    2.7588    5.2879    3.3509 C   0  0  0  0  0
    3.6489    4.8489    2.4005 C   0  0  0  0  0
    3.9831    3.5108    2.3175 N   0  0  0  0  0
    3.4255    2.5682    3.2518 C   0  0  0  0  0
    3.7681    1.4014    3.1987 O   0  0  0  0  0
    2.4459    3.0955    4.2303 C   0  0  0  0  0
    2.1456    4.4024    4.2609 C   0  0  0  0  0
    1.7249    2.4837   -0.2229 H   0  0  0  0  0
    2.6958    1.3654    0.7192 H   0  0  0  0  0
    1.3573    0.7434   -0.2471 H   0  0  0  0  0
    4.2676   -0.2801   -0.4485 H   0  0  0  0  0
    4.5738   -0.1228   -2.1739 H   0  0  0  0  0
    3.0678   -0.8719   -1.5925 H   0  0  0  0  0
    1.8047    2.4189   -2.7677 H   0  0  0  0  0
    1.5264    0.6643   -2.7952 H   0  0  0  0  0
    2.9474    1.3734   -3.5943 H   0  0  0  0  0
    7.8565    4.1951   -0.7088 H   0  0  0  0  0
    7.4631    2.8141    0.3030 H   0  0  0  0  0
    6.3910    4.2048    1.9837 H   0  0  0  0  0
    7.9682    4.8303    1.6141 H   0  0  0  0  0
    6.5854    6.7071    1.7926 H   0  0  0  0  0
    6.9754    6.5431    0.0978 H   0  0  0  0  0
    4.7770    7.2700    0.3640 H   0  0  0  0  0
    3.4962    4.9010   -0.5016 H   0  0  0  0  0
    3.9675    6.3335   -1.3705 H   0  0  0  0  0
    4.8978    4.3915   -2.4610 H   0  0  0  0  0
    6.2194    5.3795   -1.8608 H   0  0  0  0  0
    3.4340    8.0576    2.0089 H   0  0  0  0  0
    4.6340    3.1094    1.6501 H   0  0  0  0  0
    2.0045    2.3749    4.9048 H   0  0  0  0  0
    1.4316    4.7978    4.9748 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2193737

>  <PubChem CID>
58345640

>  <Formula>
C17H24N4O3

>  <Molecular Weight>
332.404000

>  <IUPAC Name>
tert-butyl 4-(5-oxo-4H-imidazo[4,5-b]pyridin-3-yl)azepane-1-carboxylate

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCCC(CC1)N2C=NC3=C2NC(=O)C=C3

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCCC(CC1)N2C=NC3=C2NC(=O)C=C3

>  <InChI Std. ID>
InChI=1S/C17H24N4O3/c1-17(2,3)24-16(23)20-9-4-5-12(8-10-20)21-11-18-13-6-7-14(22)19-15(13)21/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,22)

>  <InChI Key>
HIXKLWLCTGLDJY-UHFFFAOYSA-N

