
 CHEMBL3717795

 55 58  0  0  0  0  0  0  0  0999 V2000
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    6.8315    7.9324    0.0058 C   0  0  0  0  0
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    5.0115    6.3166    0.2084 C   0  0  0  0  0
    7.3649    9.3239   -0.0306 C   0  0  0  0  0
    6.5687   10.3778   -0.2433 C   0  0  0  0  0
    7.2579   11.6612   -0.2753 C   0  0  0  0  0
    8.5080   11.8853   -0.1294 N   0  0  0  0  0
    9.3147   10.8016    0.1103 C   0  0  0  0  0
   10.5163   10.9559    0.3107 O   0  0  0  0  0
    8.7343    9.5254    0.1166 N   0  0  0  0  0
    9.5965    8.3814    0.4111 C   0  0  0  0  0
    9.1904    7.1346   -0.3662 C   0  0  0  0  0
    6.3428   12.6328   -0.5030 O   0  0  0  0  0
    6.8055   13.9947   -0.6057 C   0  0  0  0  0
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    5.0479   15.1440   -2.8439 O   0  0  0  0  0
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    7.7590   15.6698   -2.1470 O   0  0  0  0  0
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    0.5298    0.5044    0.7801 H   0  0  0  0  0
    2.8671   -0.5820   -0.8812 H   0  0  0  0  0
    2.8107   -0.5396    0.8832 H   0  0  0  0  0
    2.6150    1.9572    0.8203 H   0  0  0  0  0
    2.6608    1.9226   -0.9391 H   0  0  0  0  0
    4.9477    0.8920   -0.8654 H   0  0  0  0  0
    4.9027    0.9092    0.8951 H   0  0  0  0  0
    7.9517    4.7078   -0.3292 H   0  0  0  0  0
    4.7416    8.4233    0.3817 H   0  0  0  0  0
    3.9533    6.1179    0.3637 H   0  0  0  0  0
    5.5027   10.3506   -0.4075 H   0  0  0  0  0
   10.6426    8.6151    0.1852 H   0  0  0  0  0
    9.5327    8.2042    1.4929 H   0  0  0  0  0
    9.3717    7.2762   -1.4385 H   0  0  0  0  0
    9.7986    6.2878   -0.0281 H   0  0  0  0  0
    7.6230   14.1954    0.0977 H   0  0  0  0  0
    5.9744   14.6259   -0.2753 H   0  0  0  0  0
    8.0235   13.6517   -2.3429 H   0  0  0  0  0
    5.6036   13.1654   -2.9461 H   0  0  0  0  0
    6.4342   14.2434   -4.0733 H   0  0  0  0  0
    5.9584   16.5527   -4.0461 H   0  0  0  0  0
    4.8123   17.1861   -2.8498 H   0  0  0  0  0
    7.2230   17.6499   -2.2155 H   0  0  0  0  0
    6.3815   16.6928   -0.9939 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  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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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717795

>  <PubChem CID>
71616164

>  <Formula>
C23H26N2O4

>  <Molecular Weight>
394.471000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H26N2O4/c1-2-3-4-5-6-17-7-8-20-18(13-17)9-10-25-21(20)14-22(24-23(25)26)29-16-19-15-27-11-12-28-19/h7-8,13-14,19H,2-4,9-12,15-16H2,1H3

>  <InChI Key>
FYDLWSDXHIOKMI-UHFFFAOYSA-N

