
 MLS000519909

 65 69  0  0  0  0  0  0  0  0999 V2000
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    3.9363    1.5891    6.3756 C   0  0  0  0  0
    4.2668    0.5387    5.3154 C   0  0  0  0  0
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    7.2894   -0.0048    3.0393 N   0  0  0  0  0
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    6.3777    1.2525    1.3161 O   0  0  0  0  0
    8.6997    1.0061    1.3174 C   0  0  0  0  0
    9.8043    0.5176    2.0068 C   0  0  0  0  0
   11.0935    0.7392    1.5245 C   0  0  0  0  0
   11.2695    1.4120    0.3078 C   0  0  0  0  0
   10.1601    1.9230   -0.3778 C   0  0  0  0  0
    8.8725    1.7199    0.1263 C   0  0  0  0  0
   12.6291    1.6853   -0.2200 C   0  0  0  0  0
   12.8548    2.8157   -0.6479 O   0  0  0  0  0
   13.5990    0.6899   -0.1545 N   0  0  0  0  0
   14.9796    1.0504   -0.4828 C   0  0  0  0  0
   15.9809    0.2164    0.3421 C   0  0  0  0  0
   15.7709   -1.2514    0.2925 N   0  0  0  0  0
   14.3560   -1.5491    0.6056 C   0  0  0  0  0
   13.3282   -0.7515   -0.2221 C   0  0  0  0  0
   16.1683   -1.8426   -0.9949 C   0  0  0  0  0
   17.6667   -1.8187   -1.2154 C   0  0  0  0  0
   18.2371   -0.9009   -2.1133 C   0  0  0  0  0
   19.6084   -0.8968   -2.2535 C   0  0  0  0  0
   20.4133   -1.7648   -1.5547 C   0  0  0  0  0
   19.8928   -2.6843   -0.6711 C   0  0  0  0  0
   18.5053   -2.7037   -0.4966 C   0  0  0  0  0
   21.7318   -1.5909   -1.8380 O   0  0  0  0  0
   21.6654   -0.4959   -2.7748 C   0  0  0  0  0
   20.3187   -0.0639   -3.0604 O   0  0  0  0  0
    9.6202   -0.1983    3.1851 N   0  0  0  0  0
    8.3971   -0.4811    3.7224 C   0  0  0  0  0
    8.3430   -1.1272    4.7675 O   0  0  0  0  0
    2.3705    2.0894    7.7746 H   0  0  0  0  0
    2.5753    0.3479    7.5194 H   0  0  0  0  0
    1.7843    1.3410    6.2791 H   0  0  0  0  0
    4.7117    1.5927    7.1505 H   0  0  0  0  0
    3.9276    2.5866    5.9210 H   0  0  0  0  0
    3.4902    0.5387    4.5411 H   0  0  0  0  0
    4.2674   -0.4579    5.7735 H   0  0  0  0  0
    6.4013    0.8276    5.4547 H   0  0  0  0  0
    5.6297    1.8035    4.2116 H   0  0  0  0  0
    5.2153   -0.2551    2.8366 H   0  0  0  0  0
    5.9695   -1.2457    4.0849 H   0  0  0  0  0
   11.9590    0.4000    2.0864 H   0  0  0  0  0
   10.2990    2.4908   -1.2969 H   0  0  0  0  0
    8.0117    2.1219   -0.4051 H   0  0  0  0  0
   15.1489    2.1145   -0.2873 H   0  0  0  0  0
   15.1198    0.8888   -1.5577 H   0  0  0  0  0
   17.0050    0.4841    0.0618 H   0  0  0  0  0
   15.8869    0.5194    1.3939 H   0  0  0  0  0
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   13.3814   -1.0375   -1.2796 H   0  0  0  0  0
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   20.5383   -3.3602   -0.1223 H   0  0  0  0  0
   18.0677   -3.4050    0.2117 H   0  0  0  0  0
   22.2250    0.3520   -2.3625 H   0  0  0  0  0
   22.1392   -0.8070   -3.7128 H   0  0  0  0  0
   10.4096   -0.5553    3.7085 H   0  0  0  0  0
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  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6 34  1  0  0  0
  6  7  1  0  0  0
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 34 35  2  0  0  0
M  END

>  <Chemical Name>
MLS000519909

>  <PubChem CID>
9551471

>  <Formula>
C26H30N4O5

>  <Molecular Weight>
478.549000

>  <IUPAC Name>
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-pentyl-1H-quinazoline-2,4-dione

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCN1C(=O)C2=C(C=C(C=C2)C(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)NC1=O

>  <Isomeric SMILES>
CCCCCN1C(=O)C2=C(C=C(C=C2)C(=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5)NC1=O

>  <InChI Std. ID>
InChI=1S/C26H30N4O5/c1-2-3-4-9-30-25(32)20-7-6-19(15-21(20)27-26(30)33)24(31)29-12-10-28(11-13-29)16-18-5-8-22-23(14-18)35-17-34-22/h5-8,14-15H,2-4,9-13,16-17H2,1H3,(H,27,33)

>  <InChI Key>
CIEDGRWWCWXCMK-UHFFFAOYSA-N

