
 CHEMBL3714917

 49 53  0  0  0  0  0  0  0  0999 V2000
    4.2072   -2.2191   -1.0869 C   0  0  0  0  0
    5.4781   -1.6570   -0.7827 O   0  0  0  0  0
    5.5415   -0.2937   -0.7077 C   0  0  0  0  0
    6.6941    0.2086   -0.1043 C   0  0  0  0  0
    6.8802    1.5909    0.0516 C   0  0  0  0  0
    5.9340    2.5009   -0.4555 C   0  0  0  0  0
    4.7760    1.9794   -1.0543 C   0  0  0  0  0
    4.5813    0.5964   -1.1804 C   0  0  0  0  0
    6.1946    3.9613   -0.3170 C   0  0  0  0  0
    5.5877    4.8613   -1.0985 C   0  0  0  0  0
    5.9754    6.2425   -0.8435 C   0  0  0  0  0
    6.8027    6.6801    0.0284 N   0  0  0  0  0
    7.4104    5.7497    0.8343 C   0  0  0  0  0
    8.1821    6.1088    1.7219 O   0  0  0  0  0
    7.1311    4.3925    0.6177 N   0  0  0  0  0
    7.7786    3.4058    1.4831 C   0  0  0  0  0
    8.1131    2.1166    0.7375 C   0  0  0  0  0
    5.2993    7.0431   -1.7005 O   0  0  0  0  0
    5.5622    8.4627   -1.6544 C   0  0  0  0  0
    6.8101    8.8218   -2.4661 C   0  0  0  0  0
    7.0907   10.3188   -2.3663 C   0  0  0  0  0
    8.2828   10.6702   -3.0785 O   0  0  0  0  0
    8.3257   10.0761   -4.3128 C   0  0  0  0  0
    9.2638   10.5738   -5.2157 C   0  0  0  0  0
    9.3552   10.0270   -6.4970 C   0  0  0  0  0
    8.5105    8.9812   -6.8724 C   0  0  0  0  0
    7.5772    8.4768   -5.9651 C   0  0  0  0  0
    7.4941    9.0155   -4.6822 C   0  0  0  0  0
    6.5645    8.4625   -3.8408 O   0  0  0  0  0
    4.2957   -3.3069   -1.0072 H   0  0  0  0  0
    3.9059   -1.9848   -2.1128 H   0  0  0  0  0
    3.4488   -1.8922   -0.3674 H   0  0  0  0  0
    7.4442   -0.4891    0.2625 H   0  0  0  0  0
    3.9937    2.6334   -1.4308 H   0  0  0  0  0
    3.6731    0.2511   -1.6636 H   0  0  0  0  0
    4.8795    4.6496   -1.8845 H   0  0  0  0  0
    8.6974    3.8150    1.9168 H   0  0  0  0  0
    7.0890    3.2079    2.3145 H   0  0  0  0  0
    8.8846    2.3003   -0.0199 H   0  0  0  0  0
    8.5040    1.3812    1.4500 H   0  0  0  0  0
    5.6350    8.8033   -0.6150 H   0  0  0  0  0
    4.6792    8.9414   -2.0927 H   0  0  0  0  0
    7.6735    8.2355   -2.1265 H   0  0  0  0  0
    7.2363   10.6156   -1.3223 H   0  0  0  0  0
    6.2619   10.9131   -2.7732 H   0  0  0  0  0
    9.9159   11.3925   -4.9246 H   0  0  0  0  0
   10.0835   10.4184   -7.2027 H   0  0  0  0  0
    8.5816    8.5561   -7.8703 H   0  0  0  0  0
    6.9245    7.6577   -6.2531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3714917

>  <PubChem CID>
75203411

>  <Formula>
C22H20N2O5

>  <Molecular Weight>
392.411000

>  <IUPAC Name>
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COC5=CC=CC=C5O4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C22H20N2O5/c1-26-15-6-7-17-14(10-15)8-9-24-18(17)11-21(23-22(24)25)28-13-16-12-27-19-4-2-3-5-20(19)29-16/h2-7,10-11,16H,8-9,12-13H2,1H3

>  <InChI Key>
BNFSDWFPQICEMS-UHFFFAOYSA-N

