
 CHEMBL3718208

 54 57  0  0  0  0  0  0  0  0999 V2000
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    5.1901   10.2347   -0.3903 C   0  0  0  0  0
    6.4274   10.4705   -0.1664 N   0  0  0  0  0
    7.2230    9.4022    0.1586 C   0  0  0  0  0
    8.4085    9.5717    0.4312 O   0  0  0  0  0
    6.6517    8.1224    0.1647 N   0  0  0  0  0
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    7.1521    5.7285   -0.2458 C   0  0  0  0  0
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    2.6581   -0.2286    2.1723 H   0  0  0  0  0
    4.1099   -0.7426    1.3081 H   0  0  0  0  0
    2.6623   -1.7620    1.2871 H   0  0  0  0  0
    2.7081   -0.2463   -2.1666 H   0  0  0  0  0
    2.6918   -1.7725   -1.2690 H   0  0  0  0  0
    4.1396   -0.7530   -1.2650 H   0  0  0  0  0
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    5.5069   12.7695   -0.0141 H   0  0  0  0  0
    3.9145   13.2077   -0.5702 H   0  0  0  0  0
    6.1912   12.2436   -2.3922 H   0  0  0  0  0
    3.3040   13.0413   -2.9830 H   0  0  0  0  0
    4.1954   11.6433   -3.6193 H   0  0  0  0  0
    5.6685   13.0960   -4.8876 H   0  0  0  0  0
    4.1024   13.8971   -5.1085 H   0  0  0  0  0
    6.2423   15.2298   -4.0169 H   0  0  0  0  0
    4.6010   15.5180   -3.3999 H   0  0  0  0  0
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  4 36  1  0  0  0
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  5  6  3  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718208

>  <PubChem CID>
90242114

>  <Formula>
C23H26N2O3

>  <Molecular Weight>
378.472000

>  <IUPAC Name>
9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C#CC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4CCCO4

>  <Isomeric SMILES>
CC(C)(C)C#CC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4CCCO4

>  <InChI Std. ID>
InChI=1S/C23H26N2O3/c1-23(2,3)10-8-16-6-7-19-17(13-16)9-11-25-20(19)14-21(24-22(25)26)28-15-18-5-4-12-27-18/h6-7,13-14,18H,4-5,9,11-12,15H2,1-3H3

>  <InChI Key>
BESMJXFTEJVGFG-UHFFFAOYSA-N

