
 CHEMBL3714952

 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.7643   -0.0770    0.7395 C   0  0  0  0  0
   -0.5745    1.3899    0.4372 C   0  0  0  0  0
    0.9359    1.5087    0.2479 C   0  0  0  0  0
    1.5320    0.3759    0.9085 O   0  0  0  0  0
    0.4905   -0.3965    1.5159 C   0  0  0  0  0
    1.3514    1.5211   -1.2257 C   0  0  0  0  0
    1.0193    2.8051   -1.7869 O   0  0  0  0  0
    1.1423    2.9384   -3.1291 C   0  0  0  0  0
    1.3636    1.9586   -3.9221 N   0  0  0  0  0
    1.4571    2.2465   -5.2592 C   0  0  0  0  0
    1.5996    1.3433   -6.0790 O   0  0  0  0  0
    1.3880    3.5881   -5.6628 N   0  0  0  0  0
    1.4800    3.8760   -7.0936 C   0  0  0  0  0
    2.1750    5.2031   -7.3762 C   0  0  0  0  0
    1.5204    6.3033   -6.5836 C   0  0  0  0  0
    1.0157    6.0175   -5.2964 C   0  0  0  0  0
    1.1167    4.6240   -4.7736 C   0  0  0  0  0
    0.9830    4.3468   -3.4713 C   0  0  0  0  0
    0.4273    7.0668   -4.5688 C   0  0  0  0  0
    0.3561    8.3590   -5.0965 C   0  0  0  0  0
    0.8479    8.6151   -6.3697 C   0  0  0  0  0
    1.4567    7.6042   -7.1066 C   0  0  0  0  0
    0.7583    9.8938   -6.8415 O   0  0  0  0  0
   -0.1228    9.9916   -7.9660 C   0  0  0  0  0
   -1.2402   10.9481   -7.6238 C   0  0  0  0  0
   -1.1286   12.3150   -7.9215 C   0  0  0  0  0
   -2.1612   13.1945   -7.5911 C   0  0  0  0  0
   -3.2980   12.7106   -6.9546 C   0  0  0  0  0
   -3.4216   11.3637   -6.6370 C   0  0  0  0  0
   -2.3918   10.4820   -6.9679 C   0  0  0  0  0
   -4.2877   13.5561   -6.6386 F   0  0  0  0  0
   -1.6790   -0.2953    1.2965 H   0  0  0  0  0
   -0.7822   -0.6492   -0.1953 H   0  0  0  0  0
   -0.8818    1.9824    1.3077 H   0  0  0  0  0
   -1.1617    1.7333   -0.4195 H   0  0  0  0  0
    1.2972    2.4227    0.7338 H   0  0  0  0  0
    0.7513   -1.4578    1.4867 H   0  0  0  0  0
    0.4029   -0.0839    2.5625 H   0  0  0  0  0
    0.8497    0.7113   -1.7691 H   0  0  0  0  0
    2.4343    1.3714   -1.3083 H   0  0  0  0  0
    0.4543    3.8821   -7.4856 H   0  0  0  0  0
    2.0188    3.0768   -7.6145 H   0  0  0  0  0
    2.1246    5.4140   -8.4505 H   0  0  0  0  0
    3.2328    5.1495   -7.0911 H   0  0  0  0  0
    0.8054    5.0597   -2.6814 H   0  0  0  0  0
    0.0061    6.9073   -3.5804 H   0  0  0  0  0
   -0.0931    9.1620   -4.5176 H   0  0  0  0  0
    1.8800    7.8258   -8.0826 H   0  0  0  0  0
   -0.5509    9.0292   -8.2802 H   0  0  0  0  0
    0.4545   10.3730   -8.8165 H   0  0  0  0  0
   -0.2355   12.7011   -8.4080 H   0  0  0  0  0
   -2.0844   14.2522   -7.8214 H   0  0  0  0  0
   -4.3151   11.0105   -6.1326 H   0  0  0  0  0
   -2.4879    9.4295   -6.7093 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3714952

>  <PubChem CID>
76684763

>  <Formula>
C24H23FN2O4

>  <Molecular Weight>
422.456000

>  <IUPAC Name>
9-[(4-fluorophenyl)methoxy]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C24H23FN2O4/c25-18-5-3-16(4-6-18)14-30-19-7-8-21-17(12-19)9-10-27-22(21)13-23(26-24(27)28)31-15-20-2-1-11-29-20/h3-8,12-13,20H,1-2,9-11,14-15H2

>  <InChI Key>
CEVGGJKJTXISSK-UHFFFAOYSA-N

