
 CHEMBL3715368

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.3701    0.3695   -1.5376 C   0  0  0  0  0
    1.7911    0.3254   -1.5020 O   0  0  0  0  0
    2.4410    1.3198   -0.8100 C   0  0  0  0  0
    1.8125    2.5190   -0.4349 C   0  0  0  0  0
    2.5204    3.5214    0.2275 C   0  0  0  0  0
    3.8633    3.3384    0.5224 C   0  0  0  0  0
    4.4964    2.1481    0.1598 C   0  0  0  0  0
    3.8130    1.1121   -0.5162 C   0  0  0  0  0
    4.5501   -0.1375   -0.8531 C   0  0  0  0  0
    3.9846   -1.4067   -0.6634 C   0  0  0  0  0
    4.7008   -2.5883   -0.9320 C   0  0  0  0  0
    6.0280   -2.5417   -1.3941 C   0  0  0  0  0
    6.5994   -1.2769   -1.5849 C   0  0  0  0  0
    5.8701   -0.1029   -1.3327 C   0  0  0  0  0
    6.7682   -3.8206   -1.6098 C   0  0  0  0  0
    7.9046   -3.8767   -2.3140 C   0  0  0  0  0
    8.5119   -5.2024   -2.3910 C   0  0  0  0  0
    8.0848   -6.2865   -1.8643 N   0  0  0  0  0
    6.9192   -6.2231   -1.1502 C   0  0  0  0  0
    6.4788   -7.2285   -0.5944 O   0  0  0  0  0
    6.2503   -4.9949   -1.0646 N   0  0  0  0  0
    5.0354   -4.9445   -0.2537 C   0  0  0  0  0
    4.0293   -3.9237   -0.7639 C   0  0  0  0  0
    9.6539   -5.1209   -3.1170 O   0  0  0  0  0
   10.4335   -6.3191   -3.3115 C   0  0  0  0  0
   11.8318   -6.1338   -2.7284 C   0  0  0  0  0
   11.8498   -5.8574   -1.2322 C   0  0  0  0  0
   13.2183   -6.3625   -0.8482 C   0  0  0  0  0
   13.3495   -7.5914   -1.7214 C   0  0  0  0  0
   12.6290   -7.3163   -2.9324 O   0  0  0  0  0
    0.0181   -0.5661   -1.9829 H   0  0  0  0  0
    0.0202    1.1904   -2.1713 H   0  0  0  0  0
   -0.0547    0.4365   -0.5299 H   0  0  0  0  0
    0.7679    2.7097   -0.6581 H   0  0  0  0  0
    2.0214    4.4454    0.5083 H   0  0  0  0  0
    4.4209    4.1161    1.0376 H   0  0  0  0  0
    5.5445    2.0281    0.4283 H   0  0  0  0  0
    2.9673   -1.4880   -0.2844 H   0  0  0  0  0
    7.6261   -1.1632   -1.9211 H   0  0  0  0  0
    6.3596    0.8527   -1.5142 H   0  0  0  0  0
    8.3925   -3.0482   -2.8041 H   0  0  0  0  0
    4.5529   -5.9282   -0.2245 H   0  0  0  0  0
    5.3456   -4.7069    0.7722 H   0  0  0  0  0
    3.6281   -4.2343   -1.7369 H   0  0  0  0  0
    3.1911   -3.8584   -0.0612 H   0  0  0  0  0
   10.5084   -6.4898   -4.3914 H   0  0  0  0  0
    9.9649   -7.2195   -2.8981 H   0  0  0  0  0
   12.3353   -5.3096   -3.2493 H   0  0  0  0  0
   11.0820   -6.4444   -0.7141 H   0  0  0  0  0
   11.6958   -4.8015   -0.9927 H   0  0  0  0  0
   13.9790   -5.6233   -1.1263 H   0  0  0  0  0
   13.3252   -6.5810    0.2175 H   0  0  0  0  0
   14.3898   -7.8324   -1.9572 H   0  0  0  0  0
   12.8868   -8.4642   -1.2482 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715368

>  <PubChem CID>
76684672

>  <Formula>
C24H24N2O4

>  <Molecular Weight>
404.466000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <Isomeric SMILES>
COC1=CC=CC=C1C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <InChI Std. ID>
InChI=1S/C24H24N2O4/c1-28-22-7-3-2-6-20(22)16-8-9-19-17(13-16)10-11-26-21(19)14-23(25-24(26)27)30-15-18-5-4-12-29-18/h2-3,6-9,13-14,18H,4-5,10-12,15H2,1H3

>  <InChI Key>
CRRUEYNUXMNJJM-UHFFFAOYSA-N

