
 CHEMBL3715064

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.9927   -0.0307    0.0102 C   0  0  0  0  0
    2.5200    0.0000    0.0000 C   0  0  0  0  0
    3.0603   -0.7630   -1.2081 C   0  0  0  0  0
    3.0020    1.3612    0.0000 C   0  0  0  0  0
    3.3993    2.4831    0.0000 C   0  0  0  0  0
    3.8671    3.8344   -0.0054 C   0  0  0  0  0
    5.2245    4.1073   -0.1659 C   0  0  0  0  0
    5.6820    5.4340   -0.1787 C   0  0  0  0  0
    4.7748    6.5088   -0.0767 C   0  0  0  0  0
    3.4158    6.2114    0.1172 C   0  0  0  0  0
    2.9660    4.8860    0.1510 C   0  0  0  0  0
    5.2973    7.9012   -0.1659 C   0  0  0  0  0
    4.5074    8.9303   -0.4964 C   0  0  0  0  0
    5.1899   10.2161   -0.5699 C   0  0  0  0  0
    6.4235   10.4650   -0.3347 N   0  0  0  0  0
    7.2203    9.4055    0.0163 C   0  0  0  0  0
    8.4051    9.5859    0.2907 O   0  0  0  0  0
    6.6539    8.1242    0.0480 N   0  0  0  0  0
    7.5127    6.9999    0.4169 C   0  0  0  0  0
    7.1506    5.7261   -0.3419 C   0  0  0  0  0
    4.2940   11.1638   -0.9342 O   0  0  0  0  0
    4.8057   12.5039   -1.1018 C   0  0  0  0  0
    3.6500   13.4162   -1.5430 C   0  0  0  0  0
    4.0626   14.8932   -1.5513 C   0  0  0  0  0
    4.9904   15.1663   -2.6096 O   0  0  0  0  0
    4.3928   14.8435   -3.8730 C   0  0  0  0  0
    3.9904   13.3710   -3.9145 C   0  0  0  0  0
    3.1118   13.0400   -2.8304 O   0  0  0  0  0
    0.5956    0.4898    0.8892 H   0  0  0  0  0
    0.6239   -1.0617    0.0367 H   0  0  0  0  0
    0.5745    0.4558   -0.8788 H   0  0  0  0  0
    2.8747   -0.5062    0.9063 H   0  0  0  0  0
    2.7325   -0.3087   -2.1504 H   0  0  0  0  0
    2.7177   -1.8033   -1.1970 H   0  0  0  0  0
    4.1563   -0.7712   -1.2089 H   0  0  0  0  0
    5.9295    3.2856   -0.2777 H   0  0  0  0  0
    2.6785    6.9983    0.2501 H   0  0  0  0  0
    1.9066    4.6836    0.2941 H   0  0  0  0  0
    3.4547    8.8784   -0.7271 H   0  0  0  0  0
    8.5651    7.2381    0.2279 H   0  0  0  0  0
    7.4033    6.8546    1.4996 H   0  0  0  0  0
    7.3676    5.8420   -1.4108 H   0  0  0  0  0
    7.7566    4.8963    0.0399 H   0  0  0  0  0
    5.6130   12.4869   -1.8410 H   0  0  0  0  0
    5.2010   12.8488   -0.1386 H   0  0  0  0  0
    2.8270   13.2844   -0.8307 H   0  0  0  0  0
    4.5336   15.1753   -0.6045 H   0  0  0  0  0
    3.1842   15.5351   -1.6906 H   0  0  0  0  0
    3.5217   15.4914   -4.0234 H   0  0  0  0  0
    5.1206   15.0628   -4.6597 H   0  0  0  0  0
    3.4646   13.1528   -4.8491 H   0  0  0  0  0
    4.8702   12.7218   -3.8738 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  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
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 15 16  1  0  0  0
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 18 19  1  0  0  0
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 19 40  1  0  0  0
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 20 42  1  0  0  0
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 23 28  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3715064

>  <PubChem CID>
71616645

>  <Formula>
C22H24N2O4

>  <Molecular Weight>
380.444000

>  <IUPAC Name>
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-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)OC[C@@H]4COCCO4

>  <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/t18-/m0/s1

>  <InChI Key>
DOHKQKMAJBATQH-SFHVURJKSA-N

