
 CHEMBL3717958

 56 61  0  0  0  0  0  0  0  0999 V2000
   -0.6883    2.2894    0.3945 C   0  0  0  0  0
    0.5592    2.0979   -0.4608 C   0  0  0  0  0
    1.3047    0.8926   -0.0989 N   0  0  0  0  0
    0.6080   -0.2630    0.2441 C   0  0  0  0  0
    1.2914   -1.3747    0.5416 C   0  0  0  0  0
    2.7381   -1.2453    0.4208 C   0  0  0  0  0
    3.4087   -0.2118    0.0760 N   0  0  0  0  0
    2.7003    0.9226   -0.2259 C   0  0  0  0  0
    3.2854    1.9370   -0.5993 O   0  0  0  0  0
    3.3127   -2.4336    0.7327 O   0  0  0  0  0
    4.7473   -2.4910    0.6380 C   0  0  0  0  0
    5.2274   -3.9058    0.9620 C   0  0  0  0  0
    4.8556   -4.3104    2.3881 C   0  0  0  0  0
    5.2363   -5.6666    2.6396 O   0  0  0  0  0
    6.5294   -5.9032    2.2453 C   0  0  0  0  0
    7.2032   -5.0605    1.3608 C   0  0  0  0  0
    6.6543   -3.9449    0.7888 O   0  0  0  0  0
    8.5237   -5.3553    1.0436 C   0  0  0  0  0
    9.1168   -6.4870    1.5951 C   0  0  0  0  0
    8.3596   -7.2780    2.4463 C   0  0  0  0  0
    7.0787   -7.0124    2.7830 N   0  0  0  0  0
   -0.8804   -0.2144    0.3026 C   0  0  0  0  0
   -1.5223    1.0357    0.3698 C   0  0  0  0  0
   -2.9246    1.1224    0.4445 C   0  0  0  0  0
   -3.7280   -0.0244    0.4148 C   0  0  0  0  0
   -3.0856   -1.2644    0.3099 C   0  0  0  0  0
   -1.6874   -1.3594    0.2575 C   0  0  0  0  0
   -5.2054    0.0797    0.4404 C   0  0  0  0  0
   -5.9867   -0.8399    1.0399 C   0  0  0  0  0
   -7.4858   -0.7459    1.0832 C   0  0  0  0  0
   -7.9722    0.5414    0.6972 O   0  0  0  0  0
   -7.3405    1.0088   -0.4938 C   0  0  0  0  0
   -5.8585    1.2696   -0.2254 C   0  0  0  0  0
   -1.2578    3.1435    0.0107 H   0  0  0  0  0
   -0.4121    2.5054    1.4336 H   0  0  0  0  0
    0.2937    2.0019   -1.5219 H   0  0  0  0  0
    1.1927    2.9870   -0.3672 H   0  0  0  0  0
    0.8699   -2.3173    0.8536 H   0  0  0  0  0
    5.1962   -1.7714    1.3343 H   0  0  0  0  0
    5.0634   -2.2251   -0.3786 H   0  0  0  0  0
    4.7773   -4.6126    0.2510 H   0  0  0  0  0
    3.7740   -4.2477    2.5453 H   0  0  0  0  0
    5.3419   -3.6673    3.1331 H   0  0  0  0  0
    9.0823   -4.7143    0.3684 H   0  0  0  0  0
   10.1436   -6.7485    1.3647 H   0  0  0  0  0
    8.7779   -8.1739    2.8969 H   0  0  0  0  0
   -3.3825    2.1059    0.5289 H   0  0  0  0  0
   -3.6643   -2.1833    0.2467 H   0  0  0  0  0
   -1.2565   -2.3523    0.1613 H   0  0  0  0  0
   -5.5617   -1.7037    1.5421 H   0  0  0  0  0
   -7.9293   -1.5068    0.4313 H   0  0  0  0  0
   -7.8366   -0.9327    2.1029 H   0  0  0  0  0
   -7.8324    1.9398   -0.7939 H   0  0  0  0  0
   -7.4869    0.2816   -1.3022 H   0  0  0  0  0
   -5.7646    2.1362    0.4410 H   0  0  0  0  0
   -5.3666    1.5122   -1.1743 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 53  1  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717958

>  <PubChem CID>
90240227

>  <Formula>
C25H23N3O5

>  <Molecular Weight>
445.475000

>  <IUPAC Name>
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(3,6-dihydro-2H-pyran-4-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)C6=CCOCC6

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)C6=CCOCC6

>  <InChI Std. ID>
InChI=1S/C25H23N3O5/c29-25-27-23(31-14-19-15-32-24-22(33-19)2-1-8-26-24)13-21-20-4-3-17(16-6-10-30-11-7-16)12-18(20)5-9-28(21)25/h1-4,6,8,12-13,19H,5,7,9-11,14-15H2

>  <InChI Key>
AXSHFHKCFCFLPP-UHFFFAOYSA-N

