
 CHEMBL3717415

 50 53  0  0  0  0  0  0  0  0999 V2000
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    2.3307   -0.0721    0.3293 C   0  0  0  0  0
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    4.2789   -3.6127   -5.2822 C   0  0  0  0  0
    4.6672   -2.2841   -5.0475 C   0  0  0  0  0
    4.2576   -1.6083   -3.8944 C   0  0  0  0  0
    4.6643   -4.3607   -6.5100 C   0  0  0  0  0
    5.0164   -3.7280   -7.6347 C   0  0  0  0  0
    5.3519   -4.6104   -8.7440 C   0  0  0  0  0
    5.3647   -5.8902   -8.7538 N   0  0  0  0  0
    5.0108   -6.5287   -7.5922 C   0  0  0  0  0
    5.0381   -7.7554   -7.5250 O   0  0  0  0  0
    4.6108   -5.7504   -6.4968 N   0  0  0  0  0
    4.2281   -6.4386   -5.2637 C   0  0  0  0  0
    3.1196   -5.7057   -4.5113 C   0  0  0  0  0
    5.6651   -3.8479   -9.8198 O   0  0  0  0  0
    6.0937   -4.5517  -11.0002 C   0  0  0  0  0
    6.4041   -3.5350  -12.1090 C   0  0  0  0  0
    7.5680   -2.6017  -11.7422 C   0  0  0  0  0
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    9.0596   -3.8929  -13.0139 C   0  0  0  0  0
    7.9288   -4.8448  -13.3991 C   0  0  0  0  0
    6.6572   -4.1804  -13.3724 O   0  0  0  0  0
    2.9665    1.1985    0.2272 O   0  0  0  0  0
    0.5746    0.7820    1.2569 H   0  0  0  0  0
    0.2934   -0.8110    0.5154 H   0  0  0  0  0
    0.4496    0.6433   -0.4910 H   0  0  0  0  0
    2.6823   -0.5409    1.2539 H   0  0  0  0  0
    2.4644   -4.0821   -2.4099 H   0  0  0  0  0
    5.3025   -1.7474   -5.7469 H   0  0  0  0  0
    4.5702   -0.5780   -3.7390 H   0  0  0  0  0
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    5.2961   -5.2239  -11.3394 H   0  0  0  0  0
    6.9755   -5.1556  -10.7593 H   0  0  0  0  0
    5.5133   -2.9106  -12.2485 H   0  0  0  0  0
    7.4229   -2.1467  -10.7576 H   0  0  0  0  0
    7.6478   -1.7881  -12.4736 H   0  0  0  0  0
    9.1582   -3.0853  -13.7485 H   0  0  0  0  0
   10.0112   -4.4307  -12.9680 H   0  0  0  0  0
    8.0862   -5.2243  -14.4133 H   0  0  0  0  0
    7.8941   -5.7069  -12.7253 H   0  0  0  0  0
    2.7501    1.5532   -0.6519 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 28  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  3  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 19  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717415

>  <PubChem CID>
89645412

>  <Formula>
C21H22N2O5

>  <Molecular Weight>
382.416000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H22N2O5/c1-14(24)2-3-15-4-5-18-16(10-15)6-7-23-19(18)11-20(22-21(23)25)28-13-17-12-26-8-9-27-17/h4-5,10-11,14,17,24H,6-9,12-13H2,1H3

>  <InChI Key>
FMUHXPKLGMHDNM-UHFFFAOYSA-N

