
 CHEMBL303877

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.3585   -0.7292   -0.9835 C   0  0  0  0  0
    2.5528   -0.1719   -0.2532 C   0  0  0  0  0
    2.7277   -0.4106    0.9374 O   0  0  0  0  0
    3.4035    0.5419   -1.0774 N   0  0  0  0  0
    4.6299    1.1388   -0.6957 C   0  0  0  0  0
    5.5779    1.4359   -1.6889 C   0  0  0  0  0
    6.8502    1.8890   -1.3428 C   0  0  0  0  0
    7.1850    2.0848    0.0054 C   0  0  0  0  0
    6.2009    1.9252    0.9931 C   0  0  0  0  0
    4.9402    1.4274    0.6379 C   0  0  0  0  0
    6.5268    2.2066    2.2975 O   0  0  0  0  0
    5.4872    2.8390    3.0466 C   0  0  0  0  0
    8.6139    2.3897    0.3041 C   0  0  0  0  0
    9.3200    2.9279   -0.5413 O   0  0  0  0  0
    9.0840    1.9449    1.5196 N   0  0  0  0  0
   10.4734    2.0746    1.9203 C   0  0  0  0  0
   10.8639    0.9781    2.9599 C   0  0  0  0  0
   10.2465    1.2682    4.3245 C   0  0  0  0  0
   10.9240    2.6034    4.6439 C   0  0  0  0  0
   10.1710    3.6836    3.8610 C   0  0  0  0  0
   10.7905    3.4943    2.4807 C   0  0  0  0  0
   12.2560    3.5244    2.8945 C   0  0  0  0  0
   12.2948    2.5179    3.9909 N   0  0  0  0  0
   12.3249    1.1809    3.3391 C   0  0  0  0  0
    5.2294    1.1653   -3.3621 Cl  0  0  0  0  0
    1.0789   -0.0943   -1.8302 H   0  0  0  0  0
    0.5108   -0.7756   -0.2941 H   0  0  0  0  0
    1.5940   -1.7355   -1.3415 H   0  0  0  0  0
    3.2536    0.4644   -2.0791 H   0  0  0  0  0
    7.6013    2.0482   -2.1152 H   0  0  0  0  0
    4.2054    1.2475    1.4148 H   0  0  0  0  0
    4.9557    3.5945    2.4561 H   0  0  0  0  0
    5.9518    3.3482    3.8966 H   0  0  0  0  0
    4.7919    2.0925    3.4420 H   0  0  0  0  0
    8.3955    1.6434    2.2030 H   0  0  0  0  0
   11.0808    1.9214    1.0179 H   0  0  0  0  0
   10.6454   -0.0332    2.6049 H   0  0  0  0  0
    9.1538    1.3211    4.3065 H   0  0  0  0  0
   10.5330    0.5007    5.0546 H   0  0  0  0  0
   10.9753    2.8101    5.7161 H   0  0  0  0  0
   10.3977    4.6810    4.2576 H   0  0  0  0  0
    9.0838    3.5570    3.8665 H   0  0  0  0  0
   10.5227    4.2943    1.7852 H   0  0  0  0  0
   12.9467    3.2990    2.0739 H   0  0  0  0  0
   12.5413    4.5057    3.2935 H   0  0  0  0  0
   13.0096    1.1275    2.4850 H   0  0  0  0  0
   12.6597    0.4296    4.0650 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 24  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 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303877

>  <PubChem CID>
22400452

>  <Formula>
C18H22ClN3O3

>  <Molecular Weight>
363.842000

>  <IUPAC Name>


>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)NC2C3CC4CC2CN4C3)Cl

>  <Isomeric SMILES>
CC(=O)NC1=C(C=C(C(=C1)OC)C(=O)NC2C3CC4CC2CN4C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H22ClN3O3/c1-9(23)20-15-6-16(25-2)13(5-14(15)19)18(24)21-17-10-3-12-4-11(17)8-22(12)7-10/h5-6,10-12,17H,3-4,7-8H2,1-2H3,(H,20,23)(H,21,24)

>  <InChI Key>
BOZRGVLESXHQJV-UHFFFAOYSA-N

