
 CHEMBL3718963

 54 59  0  0  0  0  0  0  0  0999 V2000
   -0.4810    2.2921    0.5348 C   0  0  0  0  0
    0.8034    2.2247   -0.2892 C   0  0  0  0  0
    1.5506    0.9873   -0.0568 N   0  0  0  0  0
    0.8535   -0.2041    0.1066 C   0  0  0  0  0
    1.5309   -1.3407    0.3073 C   0  0  0  0  0
    2.9782   -1.1880    0.2973 C   0  0  0  0  0
    3.6552   -0.1203    0.1007 N   0  0  0  0  0
    2.9497    1.0363   -0.1186 C   0  0  0  0  0
    3.5412    2.0873   -0.3522 O   0  0  0  0  0
    3.5361   -2.3973    0.5451 O   0  0  0  0  0
    4.9697   -2.4623    0.6377 C   0  0  0  0  0
    5.3626   -3.6430    1.5263 C   0  0  0  0  0
    4.8279   -3.4608    2.9479 C   0  0  0  0  0
    5.1445   -4.5985    3.7543 O   0  0  0  0  0
    6.4710   -4.9303    3.6410 C   0  0  0  0  0
    7.2549   -4.5019    2.5697 C   0  0  0  0  0
    6.7967   -3.7354    1.5335 O   0  0  0  0  0
    8.5984   -4.8563    2.5513 C   0  0  0  0  0
    9.1075   -5.6375    3.5840 C   0  0  0  0  0
    8.2458   -6.0324    4.5965 C   0  0  0  0  0
    6.9380   -5.6989    4.6470 N   0  0  0  0  0
   -0.6325   -0.1769    0.1001 C   0  0  0  0  0
   -1.2954    1.0440    0.3184 C   0  0  0  0  0
   -2.6979    1.0922    0.3604 C   0  0  0  0  0
   -3.4620   -0.0555    0.1392 C   0  0  0  0  0
   -2.8107   -1.2567   -0.1241 C   0  0  0  0  0
   -1.4124   -1.3158   -0.1447 C   0  0  0  0  0
   -4.8142    0.1401    0.1853 O   0  0  0  0  0
   -5.6804   -0.9869    0.0033 C   0  0  0  0  0
   -5.8871   -1.2252   -1.4523 C   0  0  0  0  0
   -5.2109   -2.0097   -2.2733 N   0  0  0  0  0
   -5.8245   -1.8226   -3.4851 C   0  0  0  0  0
   -6.8776   -0.9556   -3.3459 C   0  0  0  0  0
   -6.9338   -0.5646   -2.0431 O   0  0  0  0  0
   -1.0488    3.1826    0.2420 H   0  0  0  0  0
   -0.2458    2.3755    1.6028 H   0  0  0  0  0
    0.5802    2.2665   -1.3635 H   0  0  0  0  0
    1.4228    3.0975   -0.0546 H   0  0  0  0  0
    1.1019   -2.3142    0.4850 H   0  0  0  0  0
    5.3988   -1.5391    1.0459 H   0  0  0  0  0
    5.3763   -2.6025   -0.3706 H   0  0  0  0  0
    4.9617   -4.5730    1.1002 H   0  0  0  0  0
    3.7373   -3.3634    2.9474 H   0  0  0  0  0
    5.2439   -2.5649    3.4270 H   0  0  0  0  0
    9.2402   -4.5309    1.7384 H   0  0  0  0  0
   10.1505   -5.9335    3.5987 H   0  0  0  0  0
    8.5970   -6.6449    5.4223 H   0  0  0  0  0
   -3.2051    2.0357    0.5522 H   0  0  0  0  0
   -3.3495   -2.1736   -0.3408 H   0  0  0  0  0
   -0.9564   -2.2746   -0.3773 H   0  0  0  0  0
   -6.6391   -0.7270    0.4661 H   0  0  0  0  0
   -5.3223   -1.8789    0.5283 H   0  0  0  0  0
   -5.4804   -2.3192   -4.3815 H   0  0  0  0  0
   -7.6217   -0.5400   -4.0085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  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 39  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 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  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 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  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 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 53  1  0  0  0
 33 34  1  0  0  0
 33 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718963

>  <PubChem CID>
76685017

>  <Formula>
C24H20N4O6

>  <Molecular Weight>
460.446000

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

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)OCC6=NC=CO6

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OCC3COC4=C(O3)C=CC=N4)C5=C1C=C(C=C5)OCC6=NC=CO6

>  <InChI Std. ID>
InChI=1S/C24H20N4O6/c29-24-27-21(32-12-17-13-33-23-20(34-17)2-1-6-26-23)11-19-18-4-3-16(10-15(18)5-8-28(19)24)31-14-22-25-7-9-30-22/h1-4,6-7,9-11,17H,5,8,12-14H2

>  <InChI Key>
HHTNGPVJFZDSCC-UHFFFAOYSA-N

