
 CHEMBL3716024

 56 59  0  0  0  0  0  0  0  0999 V2000
    3.2110   -0.8400    1.1979 C   0  0  0  0  0
    2.6463   -0.0658   -0.0006 C   0  0  0  0  0
    1.1300   -0.2679   -0.0883 C   0  0  0  0  0
    3.0274    1.4328    0.0000 C   0  0  0  0  0
    2.5275    2.1402    1.1553 C   0  0  0  0  0
    2.1154    2.7232    2.1076 C   0  0  0  0  0
    1.7256    3.4959    3.2436 C   0  0  0  0  0
    1.8296    4.8870    3.2024 C   0  0  0  0  0
    1.4981    5.6547    4.3286 C   0  0  0  0  0
    1.0140    5.0349    5.4970 C   0  0  0  0  0
    0.9390    3.6314    5.5240 C   0  0  0  0  0
    1.2902    2.8675    4.4062 C   0  0  0  0  0
    0.6281    5.8877    6.6538 C   0  0  0  0  0
   -0.1913    5.4375    7.6086 C   0  0  0  0  0
   -0.4751    6.4003    8.6630 C   0  0  0  0  0
   -0.0313    7.5951    8.7800 N   0  0  0  0  0
    0.8109    8.0469    7.7943 C   0  0  0  0  0
    1.2984    9.1741    7.8629 O   0  0  0  0  0
    1.0943    7.1973    6.7152 N   0  0  0  0  0
    1.9999    7.6819    5.6732 C   0  0  0  0  0
    1.6263    7.1550    4.2900 C   0  0  0  0  0
   -1.3099    5.8153    9.5517 O   0  0  0  0  0
   -1.7509    6.6153   10.6676 C   0  0  0  0  0
   -2.7407    5.7713   11.4870 C   0  0  0  0  0
   -3.1339    6.4614   12.7974 C   0  0  0  0  0
   -3.9548    7.6103   12.5503 O   0  0  0  0  0
   -5.1457    7.2153   11.8553 C   0  0  0  0  0
   -4.7961    6.5432   10.5297 C   0  0  0  0  0
   -3.9226    5.4239   10.7302 O   0  0  0  0  0
    4.4455    1.5660   -0.0671 O   0  0  0  0  0
    4.3035   -0.7828    1.2278 H   0  0  0  0  0
    2.9409   -1.8997    1.1322 H   0  0  0  0  0
    2.8224   -0.4592    2.1482 H   0  0  0  0  0
    3.0942   -0.5153   -0.8974 H   0  0  0  0  0
    0.6172    0.1065    0.8041 H   0  0  0  0  0
    0.8872   -1.3314   -0.1869 H   0  0  0  0  0
    0.7182    0.2498   -0.9609 H   0  0  0  0  0
    2.6319    1.8936   -0.9124 H   0  0  0  0  0
    2.1854    5.3748    2.2968 H   0  0  0  0  0
    0.6192    3.0996    6.4163 H   0  0  0  0  0
    1.2269    1.7830    4.4557 H   0  0  0  0  0
   -0.6512    4.4621    7.6494 H   0  0  0  0  0
    2.0064    8.7771    5.6465 H   0  0  0  0  0
    3.0114    7.3595    5.9533 H   0  0  0  0  0
    0.6684    7.5790    3.9651 H   0  0  0  0  0
    2.3941    7.4612    3.5704 H   0  0  0  0  0
   -2.2114    7.5340   10.2919 H   0  0  0  0  0
   -0.8790    6.8684   11.2815 H   0  0  0  0  0
   -2.2537    4.8176   11.7230 H   0  0  0  0  0
   -2.2477    6.7872   13.3511 H   0  0  0  0  0
   -3.6933    5.7706   13.4398 H   0  0  0  0  0
   -5.7168    6.5357   12.4986 H   0  0  0  0  0
   -5.7510    8.1099   11.6817 H   0  0  0  0  0
   -5.7051    6.1749   10.0440 H   0  0  0  0  0
   -4.3212    7.2506    9.8427 H   0  0  0  0  0
    4.7918    1.4137    0.8284 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 30  1  0  0  0
  4  5  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
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
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 24 29  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
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 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716024

>  <PubChem CID>
71616284

>  <Formula>
C23H26N2O5

>  <Molecular Weight>
410.470000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C23H26N2O5/c1-15(2)21(26)6-4-16-3-5-19-17(11-16)7-8-25-20(19)12-22(24-23(25)27)30-14-18-13-28-9-10-29-18/h3,5,11-12,15,18,21,26H,7-10,13-14H2,1-2H3

>  <InChI Key>
FQYOAZIPVGMPMX-UHFFFAOYSA-N

