
 CHEMBL3715962

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.6321   -0.7216   -0.8106 C   0  0  0  0  0
    3.0413   -0.5306   -0.7983 O   0  0  0  0  0
    3.4910    0.7518   -0.6530 C   0  0  0  0  0
    4.8777    0.8808   -0.5789 C   0  0  0  0  0
    5.4762    2.1389   -0.4071 C   0  0  0  0  0
    4.6886    3.3035   -0.3447 C   0  0  0  0  0
    3.2941    3.1559   -0.4149 C   0  0  0  0  0
    2.7009    1.8947   -0.5702 C   0  0  0  0  0
    5.3614    4.6226   -0.1744 C   0  0  0  0  0
    4.7425    5.7734   -0.4633 C   0  0  0  0  0
    5.5439    6.9681   -0.2278 C   0  0  0  0  0
    6.7425    7.0348    0.2147 N   0  0  0  0  0
    7.3679    5.8509    0.5090 C   0  0  0  0  0
    8.5057    5.8502    0.9734 O   0  0  0  0  0
    6.6807    4.6526    0.2688 N   0  0  0  0  0
    7.3495    3.3988    0.6171 C   0  0  0  0  0
    6.9741    2.2577   -0.3218 C   0  0  0  0  0
    4.8045    8.0571   -0.5510 O   0  0  0  0  0
    5.4404    9.3368   -0.3786 C   0  0  0  0  0
    4.4715   10.4515   -0.7897 C   0  0  0  0  0
    4.0836   10.3348   -2.2648 C   0  0  0  0  0
    3.0707   11.4211   -2.5960 C   0  0  0  0  0
    3.5108   12.7418   -2.0368 C   0  0  0  0  0
    2.9279   13.9291   -2.5008 C   0  0  0  0  0
    3.3336   15.1624   -1.9886 C   0  0  0  0  0
    4.3211   15.2186   -1.0071 C   0  0  0  0  0
    4.8967   14.0406   -0.5320 C   0  0  0  0  0
    4.4836   12.8064   -1.0337 C   0  0  0  0  0
    5.1118   11.7066   -0.5143 O   0  0  0  0  0
    1.4409   -1.7965   -0.8842 H   0  0  0  0  0
    1.1789   -0.2409   -1.6837 H   0  0  0  0  0
    1.1748   -0.3661    0.1188 H   0  0  0  0  0
    5.4944   -0.0135   -0.6433 H   0  0  0  0  0
    2.6318    4.0140   -0.3375 H   0  0  0  0  0
    1.6181    1.8448   -0.6205 H   0  0  0  0  0
    3.7394    5.8798   -0.8454 H   0  0  0  0  0
    8.4377    3.5254    0.6028 H   0  0  0  0  0
    7.0658    3.1625    1.6511 H   0  0  0  0  0
    7.3674    2.4445   -1.3285 H   0  0  0  0  0
    7.4190    1.3268    0.0479 H   0  0  0  0  0
    6.3521    9.3877   -0.9870 H   0  0  0  0  0
    5.7230    9.4690    0.6732 H   0  0  0  0  0
    3.5708   10.3720   -0.1649 H   0  0  0  0  0
    3.6581    9.3529   -2.4979 H   0  0  0  0  0
    4.9749   10.4699   -2.8916 H   0  0  0  0  0
    2.0956   11.1655   -2.1635 H   0  0  0  0  0
    2.9512   11.4851   -3.6836 H   0  0  0  0  0
    2.1598   13.8990   -3.2702 H   0  0  0  0  0
    2.8825   16.0795   -2.3586 H   0  0  0  0  0
    4.6429   16.1780   -0.6111 H   0  0  0  0  0
    5.6663   14.0829    0.2339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715962

>  <PubChem CID>
76684485

>  <Formula>
C23H22N2O4

>  <Molecular Weight>
390.439000

>  <IUPAC Name>
2-(3,4-dihydro-2H-chromen-2-ylmethoxy)-9-methoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4CCC5=CC=CC=C5O4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4CCC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C23H22N2O4/c1-27-17-8-9-19-16(12-17)10-11-25-20(19)13-22(24-23(25)26)28-14-18-7-6-15-4-2-3-5-21(15)29-18/h2-5,8-9,12-13,18H,6-7,10-11,14H2,1H3

>  <InChI Key>
CFTLGKJHVXVWCT-UHFFFAOYSA-N

