
 CHEMBL3716311

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.2274    4.8862   -4.8644 C   0  0  0  0  0
    4.5710    3.7788   -4.0298 O   0  0  0  0  0
    4.7918    4.0660   -2.7237 C   0  0  0  0  0
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    6.0450    0.5465   -1.9613 C   0  0  0  0  0
    5.9858    0.5597   -0.5622 C   0  0  0  0  0
    5.5267    1.6909    0.1171 C   0  0  0  0  0
    5.1315    2.8262   -0.5945 C   0  0  0  0  0
    6.6718   -0.5985   -2.7223 C   0  0  0  0  0
    6.3770   -1.8689   -2.1345 O   0  0  0  0  0
    6.7937   -2.9360   -2.8890 C   0  0  0  0  0
    6.0402   -4.1035   -2.7850 C   0  0  0  0  0
    6.3616   -5.2300   -3.5616 C   0  0  0  0  0
    7.4230   -5.1777   -4.4847 C   0  0  0  0  0
    8.2231   -4.0283   -4.5134 C   0  0  0  0  0
    7.9144   -2.9200   -3.7215 C   0  0  0  0  0
    7.6491   -6.3314   -5.3918 C   0  0  0  0  0
    8.2896   -6.1846   -6.5563 C   0  0  0  0  0
    8.3631   -7.3964   -7.3600 C   0  0  0  0  0
    7.9280   -8.5616   -7.0647 N   0  0  0  0  0
    7.2987   -8.7059   -5.8533 C   0  0  0  0  0
    6.8955   -9.8087   -5.4874 O   0  0  0  0  0
    7.1148   -7.5686   -5.0550 N   0  0  0  0  0
    6.4140   -7.7101   -3.7773 C   0  0  0  0  0
    5.5439   -6.4925   -3.4594 C   0  0  0  0  0
    8.9818   -7.0887   -8.5246 O   0  0  0  0  0
    9.0885   -8.1378   -9.5008 C   0  0  0  0  0
    9.7634   -7.5737  -10.7485 C   0  0  0  0  0
   11.1637   -7.0346  -10.4943 C   0  0  0  0  0
   11.7819   -7.1444  -11.8649 C   0  0  0  0  0
   11.1902   -8.4417  -12.3738 C   0  0  0  0  0
    9.8979   -8.5822  -11.7641 O   0  0  0  0  0
    3.5430    4.5255   -5.6379 H   0  0  0  0  0
    5.1345    5.2572   -5.3488 H   0  0  0  0  0
    3.7313    5.6967   -4.3206 H   0  0  0  0  0
    5.7069    1.6967   -3.7543 H   0  0  0  0  0
    6.3169   -0.3069    0.0077 H   0  0  0  0  0
    5.4948    1.6942    1.2038 H   0  0  0  0  0
    4.7956    3.7096   -0.0548 H   0  0  0  0  0
    7.7533   -0.4151   -2.7143 H   0  0  0  0  0
    6.3006   -0.5859   -3.7568 H   0  0  0  0  0
    5.1886   -4.1274   -2.1092 H   0  0  0  0  0
    9.1006   -3.9664   -5.1512 H   0  0  0  0  0
    8.5734   -2.0599   -3.7814 H   0  0  0  0  0
    8.7001   -5.2659   -6.9462 H   0  0  0  0  0
    5.7865   -8.6083   -3.7784 H   0  0  0  0  0
    7.1819   -7.8530   -3.0056 H   0  0  0  0  0
    4.7093   -6.4270   -4.1674 H   0  0  0  0  0
    5.1286   -6.6026   -2.4510 H   0  0  0  0  0
    8.0913   -8.5116   -9.7609 H   0  0  0  0  0
    9.6739   -8.9718   -9.0950 H   0  0  0  0  0
    9.1427   -6.7699  -11.1650 H   0  0  0  0  0
   11.7090   -7.6756   -9.7910 H   0  0  0  0  0
   11.1636   -6.0144  -10.1002 H   0  0  0  0  0
   11.4475   -6.3090  -12.4913 H   0  0  0  0  0
   12.8751   -7.1483  -11.8554 H   0  0  0  0  0
   11.0878   -8.4573  -13.4623 H   0  0  0  0  0
   11.7967   -9.3004  -12.0670 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
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 30 34  1  0  0  0
 30 31  1  0  0  0
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 31 32  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
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 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716311

>  <PubChem CID>
90240535

>  <Formula>
C26H26N2O6

>  <Molecular Weight>
462.502000

>  <IUPAC Name>
methyl 3-[[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxymethyl]benzoate

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CC(=CC=C1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <Isomeric SMILES>
COC(=O)C1=CC(=CC=C1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <InChI Std. ID>
InChI=1S/C26H26N2O6/c1-31-25(29)19-5-2-4-17(12-19)15-33-20-7-8-22-18(13-20)9-10-28-23(22)14-24(27-26(28)30)34-16-21-6-3-11-32-21/h2,4-5,7-8,12-14,21H,3,6,9-11,15-16H2,1H3

>  <InChI Key>
GBRTVQYLSDTMQQ-UHFFFAOYSA-N

