
 CHEMBL3719139

 53 57  0  0  0  0  0  0  0  0999 V2000
    2.7508    2.5884   -0.5327 C   0  0  0  0  0
    2.2741    1.2002   -0.2256 C   0  0  0  0  0
    0.9974    1.0617    0.1909 N   0  0  0  0  0
    0.5694   -0.1896    0.4489 C   0  0  0  0  0
    1.3561   -1.3224    0.3048 C   0  0  0  0  0
    2.6838   -1.1896   -0.1203 C   0  0  0  0  0
    3.1351    0.1143   -0.3820 C   0  0  0  0  0
    3.5730   -2.3647   -0.2828 C   0  0  0  0  0
    3.4883   -3.4786    0.5692 C   0  0  0  0  0
    4.3405   -4.5900    0.4237 C   0  0  0  0  0
    5.3558   -4.5928   -0.5489 C   0  0  0  0  0
    5.4204   -3.5026   -1.4252 C   0  0  0  0  0
    4.5428   -2.4159   -1.2966 C   0  0  0  0  0
    6.3044   -5.7400   -0.6023 C   0  0  0  0  0
    7.5028   -5.6359   -1.1890 C   0  0  0  0  0
    8.3245   -6.8372   -1.1069 C   0  0  0  0  0
    8.0323   -7.9510   -0.5476 N   0  0  0  0  0
    6.7945   -8.0531    0.0355 C   0  0  0  0  0
    6.4383   -9.1114    0.5486 O   0  0  0  0  0
    5.9580   -6.9287    0.0320 N   0  0  0  0  0
    4.6297   -7.0508    0.6322 C   0  0  0  0  0
    4.2005   -5.7725    1.3476 C   0  0  0  0  0
    9.4988   -6.6013   -1.7394 O   0  0  0  0  0
   10.5005   -7.6432   -1.7190 C   0  0  0  0  0
   11.3696   -7.5261   -0.4550 C   0  0  0  0  0
   12.3964   -8.6623   -0.3722 C   0  0  0  0  0
   13.3951   -8.5270   -1.3944 O   0  0  0  0  0
   14.0799   -7.2762   -1.2390 C   0  0  0  0  0
   13.0973   -6.1104   -1.3263 C   0  0  0  0  0
   12.0378   -6.2458   -0.3696 O   0  0  0  0  0
    1.9586    3.3221   -0.3513 H   0  0  0  0  0
    3.0461    2.6607   -1.5843 H   0  0  0  0  0
    3.6058    2.8454    0.0999 H   0  0  0  0  0
   -0.4614   -0.2648    0.7834 H   0  0  0  0  0
    0.9190   -2.2925    0.5150 H   0  0  0  0  0
    4.1579    0.2969   -0.6983 H   0  0  0  0  0
    2.7574   -3.4892    1.3760 H   0  0  0  0  0
    6.1485   -3.4689   -2.2315 H   0  0  0  0  0
    4.6327   -1.6026   -2.0145 H   0  0  0  0  0
    7.9042   -4.7573   -1.6690 H   0  0  0  0  0
    3.9333   -7.2947   -0.1813 H   0  0  0  0  0
    4.5977   -7.8844    1.3421 H   0  0  0  0  0
    3.1612   -5.8820    1.6784 H   0  0  0  0  0
    4.8244   -5.6016    2.2328 H   0  0  0  0  0
   11.0913   -7.5119   -2.6300 H   0  0  0  0  0
   10.0332   -8.6322   -1.7926 H   0  0  0  0  0
   10.7170   -7.5759    0.4235 H   0  0  0  0  0
   11.9150   -9.6377   -0.4937 H   0  0  0  0  0
   12.8994   -8.6561    0.6025 H   0  0  0  0  0
   14.5990   -7.2788   -0.2735 H   0  0  0  0  0
   14.8324   -7.1998   -2.0296 H   0  0  0  0  0
   13.6147   -5.1679   -1.1216 H   0  0  0  0  0
   12.6660   -6.0348   -2.3293 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
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 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3719139

>  <PubChem CID>
71617674

>  <Formula>
C23H23N3O4

>  <Molecular Weight>
405.454000

>  <IUPAC Name>
2-(1,4-dioxan-2-ylmethoxy)-9-(2-methylpyridin-4-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC=CC(=C1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
CC1=NC=CC(=C1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <InChI Std. ID>
InChI=1S/C23H23N3O4/c1-15-10-17(4-6-24-15)16-2-3-20-18(11-16)5-7-26-21(20)12-22(25-23(26)27)30-14-19-13-28-8-9-29-19/h2-4,6,10-12,19H,5,7-9,13-14H2,1H3

>  <InChI Key>
BCFJWOVDPHJBTF-UHFFFAOYSA-N

