
 CHEMBL116913

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8845    2.3114    0.4593 C   0  0  0  0  0
    1.8857    1.1434    0.4468 C   0  0  0  0  0
    3.2495    1.4912    0.0931 N   0  0  0  0  0
    3.4678    2.5324   -0.8899 C   0  0  0  0  0
    2.1867    2.9192   -1.6117 C   0  0  0  0  0
    1.1691    3.4080   -0.5772 C   0  0  0  0  0
    1.6191    4.6443    0.0906 N   0  0  0  0  0
    1.8693    5.7963   -0.6046 C   0  0  0  0  0
    1.5922    5.9679   -1.7985 O   0  0  0  0  0
    2.4479    6.9195    0.1358 C   0  0  0  0  0
    1.6020    8.0197    0.3360 C   0  0  0  0  0
    2.1293    9.2232    0.7875 C   0  0  0  0  0
    3.5036    9.3574    1.0555 C   0  0  0  0  0
    4.3323    8.2413    0.8697 C   0  0  0  0  0
    3.8098    7.0042    0.4597 C   0  0  0  0  0
    4.6137    5.9127    0.2516 O   0  0  0  0  0
    5.5794    5.6729    1.2959 C   0  0  0  0  0
    6.2182    4.2995    1.0705 C   0  0  0  0  0
    5.2940    3.3006    1.5012 O   0  0  0  0  0
    5.5929    1.9959    0.9938 C   0  0  0  0  0
    4.3051    1.1509    1.0481 C   0  0  0  0  0
    4.0913   10.6207    1.2471 N   0  0  0  0  0
    1.0570   10.5670    0.9845 Cl  0  0  0  0  0
    0.8236    2.7332    1.4683 H   0  0  0  0  0
   -0.1080    1.8900    0.2507 H   0  0  0  0  0
    1.5368    0.3970   -0.2771 H   0  0  0  0  0
    1.8359    0.6367    1.4195 H   0  0  0  0  0
    4.2139    2.2112   -1.6251 H   0  0  0  0  0
    3.8569    3.4372   -0.4171 H   0  0  0  0  0
    2.4100    3.6893   -2.3587 H   0  0  0  0  0
    1.7848    2.0633   -2.1645 H   0  0  0  0  0
    0.2373    3.6738   -1.0962 H   0  0  0  0  0
    1.9650    4.5763    1.0400 H   0  0  0  0  0
    0.5487    7.9397    0.0725 H   0  0  0  0  0
    5.4074    8.3693    0.9814 H   0  0  0  0  0
    6.3676    6.4302    1.2540 H   0  0  0  0  0
    5.0767    5.6957    2.2712 H   0  0  0  0  0
    6.4531    4.1729    0.0081 H   0  0  0  0  0
    7.1313    4.1988    1.6658 H   0  0  0  0  0
    5.9900    2.0350   -0.0276 H   0  0  0  0  0
    6.3598    1.5471    1.6352 H   0  0  0  0  0
    4.5750    0.1023    0.8845 H   0  0  0  0  0
    3.9082    1.2363    2.0654 H   0  0  0  0  0
    4.9767   10.6275    1.7373 H   0  0  0  0  0
    3.4341   11.3241    1.5828 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3 21  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL116913

>  <PubChem CID>
11724799

>  <Formula>
C16H22ClN3O3

>  <Molecular Weight>
339.820000

>  <IUPAC Name>


>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2CCC1NC(=O)C3=CC(=C(C=C3OCCOCC2)N)Cl

>  <Isomeric SMILES>
C1CN2CCC1NC(=O)C3=CC(=C(C=C3OCCOCC2)N)Cl

>  <InChI Std. ID>
InChI=1S/C16H22ClN3O3/c17-13-9-12-15(10-14(13)18)23-8-7-22-6-5-20-3-1-11(2-4-20)19-16(12)21/h9-11H,1-8,18H2,(H,19,21)

>  <InChI Key>
CEOCEXSTLLSYBV-UHFFFAOYSA-N

