
 CHEMBL1669389

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.8689    1.0720   -1.1001 C   0  0  0  0  0
    2.3882    1.0502   -1.1144 C   0  0  0  0  0
    2.9671    1.2917    0.2808 C   0  0  0  0  0
    4.4328    1.2634    0.2684 N   0  0  0  0  0
    5.1190    2.4420    0.0678 C   0  0  0  0  0
    6.4511    2.4866    0.0053 C   0  0  0  0  0
    7.2236    1.2543    0.1476 C   0  0  0  0  0
    8.6266    1.3194    0.0832 C   0  0  0  0  0
    9.4148    0.1676    0.2076 C   0  0  0  0  0
    8.7537   -1.0544    0.3988 C   0  0  0  0  0
    7.3530   -1.1378    0.4659 C   0  0  0  0  0
    6.5732    0.0208    0.3401 C   0  0  0  0  0
    5.0747    0.0206    0.3939 C   0  0  0  0  0
    4.4383   -1.0191    0.5345 O   0  0  0  0  0
    6.7207   -2.7290    0.7115 Cl  0  0  0  0  0
   10.8824    0.2275    0.1500 C   0  0  0  0  0
   11.6228    1.1067    0.9350 C   0  0  0  0  0
   12.9781    1.1832    0.9565 N   0  0  0  0  0
   13.6816    0.3554    0.1576 C   0  0  0  0  0
   13.0230   -0.5576   -0.6649 C   0  0  0  0  0
   11.6272   -0.6198   -0.6711 C   0  0  0  0  0
   15.0824    0.3704    0.1897 N   0  0  0  0  0
   15.7277    0.7130   -1.0959 C   0  0  0  0  0
   15.7752    2.2368   -1.3012 C   0  0  0  0  0
   16.4502    2.8886   -0.2129 O   0  0  0  0  0
   15.7595    2.6300    1.0234 C   0  0  0  0  0
   15.6759    1.1225    1.3174 C   0  0  0  0  0
    0.4783    0.9001   -2.1080 H   0  0  0  0  0
    0.4937    2.0391   -0.7507 H   0  0  0  0  0
    0.4716    0.2909   -0.4442 H   0  0  0  0  0
    2.7545    1.8162   -1.8082 H   0  0  0  0  0
    2.7318    0.0841   -1.5026 H   0  0  0  0  0
    2.6018    0.5225    0.9721 H   0  0  0  0  0
    2.6285    2.2568    0.6780 H   0  0  0  0  0
    4.5267    3.3467   -0.0413 H   0  0  0  0  0
    6.9672    3.4272   -0.1540 H   0  0  0  0  0
    9.1102    2.2823   -0.0799 H   0  0  0  0  0
    9.3402   -1.9662    0.5143 H   0  0  0  0  0
   11.1338    1.7953    1.6200 H   0  0  0  0  0
   13.5904   -1.2526   -1.2754 H   0  0  0  0  0
   11.1366   -1.3450   -1.3160 H   0  0  0  0  0
   15.2466    0.2296   -1.9531 H   0  0  0  0  0
   16.7558    0.3314   -1.0567 H   0  0  0  0  0
   16.3304    2.4674   -2.2159 H   0  0  0  0  0
   14.7698    2.6612   -1.4055 H   0  0  0  0  0
   16.3214    3.1268    1.8209 H   0  0  0  0  0
   14.7712    3.0995    0.9785 H   0  0  0  0  0
   16.6964    0.7415    1.4523 H   0  0  0  0  0
   15.1509    0.9303    2.2610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1669389

>  <PubChem CID>
53326075

>  <Formula>
C21H22ClN3O2

>  <Molecular Weight>
383.876000

>  <IUPAC Name>
8-chloro-6-(6-morpholin-4-ylpyridin-3-yl)-2-propylisoquinolin-1-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1C=CC2=CC(=CC(=C2C1=O)Cl)C3=CN=C(C=C3)N4CCOCC4

>  <Isomeric SMILES>
CCCN1C=CC2=CC(=CC(=C2C1=O)Cl)C3=CN=C(C=C3)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O2/c1-2-6-25-7-5-15-12-17(13-18(22)20(15)21(25)26)16-3-4-19(23-14-16)24-8-10-27-11-9-24/h3-5,7,12-14H,2,6,8-11H2,1H3

>  <InChI Key>
ACSHXOLSUYKZPQ-UHFFFAOYSA-N

