
 CHEMBL3719125

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.5901    2.3119    0.5121 C   0  0  0  0  0
    0.7393    2.2978   -0.2331 C   0  0  0  0  0
    1.4963    1.0711    0.0111 N   0  0  0  0  0
    0.8203   -0.1440    0.0821 C   0  0  0  0  0
    1.5190   -1.2716    0.2653 C   0  0  0  0  0
    2.9643   -1.0852    0.3238 C   0  0  0  0  0
    3.6167    0.0120    0.2410 N   0  0  0  0  0
    2.8939    1.1609    0.0539 C   0  0  0  0  0
    3.4671    2.2402   -0.0758 O   0  0  0  0  0
    3.5538   -2.2966    0.4765 O   0  0  0  0  0
    4.9927   -2.3244    0.5157 C   0  0  0  0  0
    5.4929   -3.6992    0.0711 C   0  0  0  0  0
    4.9700   -4.8210    0.9805 C   0  0  0  0  0
    5.4841   -6.0950    0.5556 O   0  0  0  0  0
    6.9187   -6.0747    0.5590 C   0  0  0  0  0
    7.4400   -4.9627   -0.3486 C   0  0  0  0  0
    6.9340   -3.6897    0.0767 O   0  0  0  0  0
   -0.6672   -0.1452   -0.0157 C   0  0  0  0  0
   -1.3662    1.0633    0.1834 C   0  0  0  0  0
   -2.7686    1.1091    0.1005 C   0  0  0  0  0
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   -2.8079   -1.2344   -0.4315 C   0  0  0  0  0
   -1.4135   -1.2901   -0.3319 C   0  0  0  0  0
   -4.8443   -0.1038   -0.3879 O   0  0  0  0  0
   -5.5043    1.1277   -0.6854 C   0  0  0  0  0
   -6.8749    0.8179   -1.2588 C   0  0  0  0  0
   -7.5029    1.9815   -1.5731 F   0  0  0  0  0
   -1.1530    3.2076    0.2260 H   0  0  0  0  0
   -0.4237    2.3470    1.5956 H   0  0  0  0  0
    0.5798    2.3648   -1.3176 H   0  0  0  0  0
    1.3210    3.1780    0.0611 H   0  0  0  0  0
    1.1103   -2.2646    0.3709 H   0  0  0  0  0
    5.3211   -2.1087    1.5395 H   0  0  0  0  0
    5.4298   -1.5643   -0.1433 H   0  0  0  0  0
    5.1561   -3.8883   -0.9568 H   0  0  0  0  0
    3.8779   -4.8808    0.9437 H   0  0  0  0  0
    5.2689   -4.6603    2.0233 H   0  0  0  0  0
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    7.2723   -7.0492    0.2099 H   0  0  0  0  0
    8.5326   -4.9214   -0.3132 H   0  0  0  0  0
    7.1353   -5.1289   -1.3884 H   0  0  0  0  0
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   -3.3645   -2.1339   -0.6846 H   0  0  0  0  0
   -0.9341   -2.2454   -0.5269 H   0  0  0  0  0
   -4.9452    1.7154   -1.4243 H   0  0  0  0  0
   -5.6174    1.7232    0.2279 H   0  0  0  0  0
   -7.4930    0.2698   -0.5415 H   0  0  0  0  0
   -6.7952    0.2106   -2.1660 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 32  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
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 14 15  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
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 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3719125

>  <PubChem CID>
89645424

>  <Formula>
C19H21FN2O5

>  <Molecular Weight>
376.384000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN2C(=CC(=NC2=O)OCC3COCCO3)C4=C1C=C(C=C4)OCCF

>  <Isomeric SMILES>
C1CN2C(=CC(=NC2=O)OC[C@@H]3COCCO3)C4=C1C=C(C=C4)OCCF

>  <InChI Std. ID>
InChI=1S/C19H21FN2O5/c20-4-6-25-14-1-2-16-13(9-14)3-5-22-17(16)10-18(21-19(22)23)27-12-15-11-24-7-8-26-15/h1-2,9-10,15H,3-8,11-12H2/t15-/m0/s1

>  <InChI Key>
HDGSQKHLTYKQFN-HNNXBMFYSA-N

