
 CHEMBL3714904

 52 55  0  0  0  0  0  0  0  0999 V2000
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    4.7834    6.5122   -0.0256 C   0  0  0  0  0
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    2.9727    4.8863    0.1852 C   0  0  0  0  0
    5.3057    7.9068   -0.0979 C   0  0  0  0  0
    4.5092    8.9451   -0.3771 C   0  0  0  0  0
    5.1913   10.2315   -0.4517 C   0  0  0  0  0
    6.4321   10.4743   -0.2495 N   0  0  0  0  0
    7.2356    9.4085    0.0632 C   0  0  0  0  0
    8.4267    9.5826    0.3095 O   0  0  0  0  0
    6.6694    8.1253    0.0826 N   0  0  0  0  0
    7.5346    6.9948    0.4195 C   0  0  0  0  0
    7.1538    5.7264   -0.3372 C   0  0  0  0  0
    4.2893   11.1832   -0.7928 O   0  0  0  0  0
    4.7718   12.5350   -0.9663 C   0  0  0  0  0
    4.8152   13.2794    0.3793 C   0  0  0  0  0
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    2.6403   14.2878    0.3192 C   0  0  0  0  0
    3.5099   13.3702    0.9956 O   0  0  0  0  0
    0.5956    0.4898    0.8891 H   0  0  0  0  0
    0.6239   -1.0617    0.0366 H   0  0  0  0  0
    0.5746    0.4557   -0.8789 H   0  0  0  0  0
    2.8747   -0.5062    0.9063 H   0  0  0  0  0
    2.7327   -0.3088   -2.1504 H   0  0  0  0  0
    2.7178   -1.8034   -1.1969 H   0  0  0  0  0
    4.1564   -0.7713   -1.2088 H   0  0  0  0  0
    5.9296    3.2890   -0.2891 H   0  0  0  0  0
    2.6889    6.9962    0.3223 H   0  0  0  0  0
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    7.3554    5.8450   -1.4087 H   0  0  0  0  0
    7.7623    4.8932    0.0324 H   0  0  0  0  0
    4.0832   13.0118   -1.6698 H   0  0  0  0  0
    5.7547   12.5291   -1.4525 H   0  0  0  0  0
    5.4309   12.7051    1.0798 H   0  0  0  0  0
    6.3860   14.6332   -0.2983 H   0  0  0  0  0
    5.5969   15.1357    1.2044 H   0  0  0  0  0
    3.4654   16.1313    1.1258 H   0  0  0  0  0
    2.6505   16.3173   -0.4381 H   0  0  0  0  0
    1.7248   14.3796    0.9120 H   0  0  0  0  0
    2.3601   13.8658   -0.6508 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  3 33  1  0  0  0
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  4  5  3  0  0  0
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  6  7  2  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3714904

>  <PubChem CID>
71616163

>  <Formula>
C22H24N2O4

>  <Molecular Weight>
380.444000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C#CC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4

>  <Isomeric SMILES>
CC(C)C#CC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4

>  <InChI Std. ID>
InChI=1S/C22H24N2O4/c1-15(2)3-4-16-5-6-19-17(11-16)7-8-24-20(19)12-21(23-22(24)25)28-14-18-13-26-9-10-27-18/h5-6,11-12,15,18H,7-10,13-14H2,1-2H3

>  <InChI Key>
DOHKQKMAJBATQH-UHFFFAOYSA-N

