
 CHEMBL3715009

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.7605    0.1259    0.4495 C   0  0  0  0  0
    2.1716    0.0198    0.1774 N   0  0  0  0  0
    3.0209    1.0657    0.4768 C   0  0  0  0  0
    2.6511    2.1020    1.0170 O   0  0  0  0  0
    4.4443    0.9006    0.0700 C   0  0  0  0  0
    5.2032    2.0524   -0.1723 C   0  0  0  0  0
    6.5442    1.9448   -0.5498 C   0  0  0  0  0
    7.1367    0.6867   -0.6776 C   0  0  0  0  0
    6.3885   -0.4656   -0.4227 C   0  0  0  0  0
    5.0452   -0.3604   -0.0453 C   0  0  0  0  0
    8.5116    0.5844   -1.0541 C   0  0  0  0  0
    9.6714    0.5581   -1.3645 C   0  0  0  0  0
   11.0521    0.6195   -1.7278 C   0  0  0  0  0
   11.8446   -0.5286   -1.7437 C   0  0  0  0  0
   13.2066   -0.4390   -2.0758 C   0  0  0  0  0
   13.7752    0.7985   -2.4369 C   0  0  0  0  0
   12.9631    1.9430   -2.3956 C   0  0  0  0  0
   11.6143    1.8542   -2.0468 C   0  0  0  0  0
   15.2151    0.8523   -2.8027 C   0  0  0  0  0
   15.7127    1.8648   -3.5191 C   0  0  0  0  0
   17.1487    1.7953   -3.7445 C   0  0  0  0  0
   17.9668    0.8946   -3.3489 N   0  0  0  0  0
   17.4384   -0.1570   -2.6393 C   0  0  0  0  0
   18.1684   -1.0502   -2.2152 O   0  0  0  0  0
   16.0528   -0.1870   -2.4159 N   0  0  0  0  0
   15.4988   -1.3033   -1.6473 C   0  0  0  0  0
   14.0783   -1.6675   -2.0801 C   0  0  0  0  0
   17.5077    2.8877   -4.4571 O   0  0  0  0  0
   18.9139    3.1610   -4.5879 C   0  0  0  0  0
   19.0816    4.4653   -5.3840 C   0  0  0  0  0
   18.3823    5.6615   -4.7167 C   0  0  0  0  0
   19.0671    6.0622   -3.5219 O   0  0  0  0  0
   20.4181    6.4218   -3.8392 C   0  0  0  0  0
   21.1504    5.2421   -4.4756 C   0  0  0  0  0
   20.4652    4.7683   -5.6439 O   0  0  0  0  0
    0.3111   -0.8646    0.3496 H   0  0  0  0  0
    0.3124    0.8128   -0.2735 H   0  0  0  0  0
    0.6017    0.5081    1.4616 H   0  0  0  0  0
    2.4748   -0.6869   -0.4779 H   0  0  0  0  0
    4.7513    3.0371   -0.0672 H   0  0  0  0  0
    7.1207    2.8481   -0.7349 H   0  0  0  0  0
    6.8491   -1.4480   -0.5037 H   0  0  0  0  0
    4.4955   -1.2679    0.1846 H   0  0  0  0  0
   11.4073   -1.4907   -1.4857 H   0  0  0  0  0
   13.3615    2.9297   -2.6149 H   0  0  0  0  0
   11.0086    2.7574   -2.0216 H   0  0  0  0  0
   15.1585    2.7056   -3.9061 H   0  0  0  0  0
   16.1377   -2.1882   -1.7459 H   0  0  0  0  0
   15.5191   -1.0056   -0.5908 H   0  0  0  0  0
   14.0844   -2.0863   -3.0938 H   0  0  0  0  0
   13.6801   -2.4305   -1.4015 H   0  0  0  0  0
   19.4061    2.3400   -5.1225 H   0  0  0  0  0
   19.3606    3.2417   -3.5910 H   0  0  0  0  0
   18.6051    4.3163   -6.3607 H   0  0  0  0  0
   17.3462    5.4289   -4.4521 H   0  0  0  0  0
   18.3601    6.5182   -5.4013 H   0  0  0  0  0
   20.4002    7.2838   -4.5164 H   0  0  0  0  0
   20.9151    6.7258   -2.9133 H   0  0  0  0  0
   22.1567    5.5461   -4.7797 H   0  0  0  0  0
   21.2539    4.4159   -3.7651 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
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 19 20  2  0  0  0
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 29 30  1  0  0  0
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 29 53  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715009

>  <PubChem CID>
127024072

>  <Formula>
C27H25N3O5

>  <Molecular Weight>
471.513000

>  <IUPAC Name>
4-[2-[2-(1,4-dioxan-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]ethynyl]-N-methylbenzamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
CNC(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <InChI Std. ID>
InChI=1S/C27H25N3O5/c1-28-26(31)20-7-4-18(5-8-20)2-3-19-6-9-23-21(14-19)10-11-30-24(23)15-25(29-27(30)32)35-17-22-16-33-12-13-34-22/h4-9,14-15,22H,10-13,16-17H2,1H3,(H,28,31)

>  <InChI Key>
HLBJXLKGQQTFQH-UHFFFAOYSA-N

