
 CHEMBL2163932

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.2956    0.5379    0.2962 C   0  0  0  0  0
    2.7464    0.6271    0.7621 C   0  0  0  0  0
    3.5089    1.8865    0.2898 C   0  0  0  0  0
    2.8731    3.1441    0.9096 C   0  0  0  0  0
    3.5570    4.3397    0.5246 O   0  0  0  0  0
    3.6040    4.4448   -0.8439 C   0  0  0  0  0
    3.6878    5.7401   -1.3583 C   0  0  0  0  0
    3.7396    5.9421   -2.7365 C   0  0  0  0  0
    3.7349    4.8462   -3.5991 C   0  0  0  0  0
    3.6855    3.5472   -3.0761 C   0  0  0  0  0
    3.6088    3.3228   -1.6895 C   0  0  0  0  0
    3.5576    2.0001   -1.1880 N   0  0  0  0  0
    3.8585    0.9607   -2.0529 C   0  0  0  0  0
    3.9546    1.0418   -3.3894 C   0  0  0  0  0
    3.7420    2.3800   -3.9939 C   0  0  0  0  0
    3.6431    2.5216   -5.2110 O   0  0  0  0  0
    4.2442   -0.2106   -4.1511 C   0  0  0  0  0
    4.5987   -1.2223   -3.5514 O   0  0  0  0  0
    4.0444   -0.1115   -5.5116 N   0  0  0  0  0
    4.1782   -1.1379   -6.4716 C   0  0  0  0  0
    4.6619   -2.4116   -6.1871 C   0  0  0  0  0
    4.7349   -3.3379   -7.2158 C   0  0  0  0  0
    4.3596   -3.0845   -8.4866 N   0  0  0  0  0
    3.8962   -1.8438   -8.7390 C   0  0  0  0  0
    3.7935   -0.8475   -7.7805 C   0  0  0  0  0
    0.8680   -0.4256    0.5925 H   0  0  0  0  0
    1.2089    0.6179   -0.7912 H   0  0  0  0  0
    0.6796    1.3200    0.7489 H   0  0  0  0  0
    3.2727   -0.2767    0.4356 H   0  0  0  0  0
    2.7593    0.5932    1.8588 H   0  0  0  0  0
    4.5468    1.8170    0.6434 H   0  0  0  0  0
    2.9235    3.0834    2.0027 H   0  0  0  0  0
    1.8148    3.2545    0.6423 H   0  0  0  0  0
    3.6991    6.5909   -0.6815 H   0  0  0  0  0
    3.7904    6.9524   -3.1359 H   0  0  0  0  0
    3.7866    5.0065   -4.6743 H   0  0  0  0  0
    4.0099    0.0045   -1.5585 H   0  0  0  0  0
    3.7370    0.7988   -5.8587 H   0  0  0  0  0
    4.9929   -2.7099   -5.2008 H   0  0  0  0  0
    5.1114   -4.3405   -7.0333 H   0  0  0  0  0
    3.5955   -1.6640   -9.7671 H   0  0  0  0  0
    3.4060    0.1257   -8.0599 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
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2163932

>  <PubChem CID>
60195833

>  <Formula>
C19H17N3O3

>  <Molecular Weight>
335.363000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1COC2=CC=CC3=C2N1C=C(C3=O)C(=O)NC4=CC=NC=C4

>  <Isomeric SMILES>
CCC1COC2=CC=CC3=C2N1C=C(C3=O)C(=O)NC4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C19H17N3O3/c1-2-13-11-25-16-5-3-4-14-17(16)22(13)10-15(18(14)23)19(24)21-12-6-8-20-9-7-12/h3-10,13H,2,11H2,1H3,(H,20,21,24)

>  <InChI Key>
HDFXOLVNCFTDRO-UHFFFAOYSA-N

