
 CHEMBL3718388

 56 60  0  0  0  0  0  0  0  0999 V2000
    4.8243    0.5749   -0.4196 C   0  0  0  0  0
    3.6119    0.8168    0.4458 C   0  0  0  0  0
    2.9110    1.9582   -0.2734 C   0  0  0  0  0
    3.9496    2.7099   -0.9417 O   0  0  0  0  0
    5.1774    1.9748   -0.8682 C   0  0  0  0  0
    1.8930    1.4723   -1.3139 C   0  0  0  0  0
    1.2873    2.6360   -1.9147 O   0  0  0  0  0
    1.3517    2.7470   -3.2617 C   0  0  0  0  0
    1.5209    1.7484   -4.0458 N   0  0  0  0  0
    1.5760    2.0136   -5.3896 C   0  0  0  0  0
    1.6946    1.0929   -6.1967 O   0  0  0  0  0
    1.5071    3.3456   -5.8131 N   0  0  0  0  0
    1.5610    3.6153   -7.2476 C   0  0  0  0  0
    2.3435    4.8838   -7.5585 C   0  0  0  0  0
    1.7959    6.0339   -6.7542 C   0  0  0  0  0
    1.2685    5.7941   -5.4708 C   0  0  0  0  0
    1.2981    4.4020   -4.9308 C   0  0  0  0  0
    1.1968    4.1524   -3.6223 C   0  0  0  0  0
    0.7508    6.8902   -4.7625 C   0  0  0  0  0
    0.8054    8.1852   -5.2969 C   0  0  0  0  0
    1.3727    8.4185   -6.5487 C   0  0  0  0  0
    1.8619    7.3364   -7.2760 C   0  0  0  0  0
    1.3912    9.7272   -6.9521 O   0  0  0  0  0
    2.0143    9.9886   -8.2082 C   0  0  0  0  0
    1.9978   11.4733   -8.4741 C   0  0  0  0  0
    0.9204   12.0621   -9.1495 C   0  0  0  0  0
    0.9352   13.4396   -9.3995 C   0  0  0  0  0
    1.9995   14.2453   -8.9843 C   0  0  0  0  0
    3.0653   13.6598   -8.3032 C   0  0  0  0  0
    3.0608   12.2853   -8.0443 C   0  0  0  0  0
   -0.1766   14.0430  -10.1225 N   0  0  0  0  0
   -0.5364   15.1752   -9.7732 O   0  0  0  0  0
   -0.6825   13.3845  -11.0410 O   0  0  0  0  0
    5.6450    0.0772    0.1040 H   0  0  0  0  0
    4.5510   -0.0388   -1.2852 H   0  0  0  0  0
    3.9391    1.1555    1.4364 H   0  0  0  0  0
    2.9886   -0.0711    0.5831 H   0  0  0  0  0
    2.4155    2.6334    0.4326 H   0  0  0  0  0
    5.6756    1.9928   -1.8411 H   0  0  0  0  0
    5.8214    2.4751   -0.1367 H   0  0  0  0  0
    1.0973    0.8943   -0.8332 H   0  0  0  0  0
    2.3883    0.8379   -2.0563 H   0  0  0  0  0
    0.5238    3.6994   -7.5972 H   0  0  0  0  0
    2.0156    2.7773   -7.7866 H   0  0  0  0  0
    2.2733    5.0934   -8.6314 H   0  0  0  0  0
    3.4029    4.7544   -7.3053 H   0  0  0  0  0
    1.0811    4.8833   -2.8366 H   0  0  0  0  0
    0.2972    6.7673   -3.7825 H   0  0  0  0  0
    0.4074    9.0192   -4.7222 H   0  0  0  0  0
    2.3044    7.4670   -8.2589 H   0  0  0  0  0
    1.4743    9.4766   -9.0157 H   0  0  0  0  0
    3.0558    9.6419   -8.2043 H   0  0  0  0  0
    0.0803   11.4505   -9.4750 H   0  0  0  0  0
    2.0088   15.3142   -9.1867 H   0  0  0  0  0
    3.9016   14.2705   -7.9721 H   0  0  0  0  0
    3.8986   11.8464   -7.5045 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  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 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  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 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
CHEMBL3718388

>  <PubChem CID>
90242242

>  <Formula>
C24H23N3O6

>  <Molecular Weight>
449.463000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC(=CC=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)OCC5=CC(=CC=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C24H23N3O6/c28-24-25-23(33-15-20-5-2-10-31-20)13-22-21-7-6-19(12-17(21)8-9-26(22)24)32-14-16-3-1-4-18(11-16)27(29)30/h1,3-4,6-7,11-13,20H,2,5,8-10,14-15H2

>  <InChI Key>
DIFYITUPDQZSRN-UHFFFAOYSA-N

