
 CID 62706850

 54 57  0  0  0  0  0  0  0  0999 V2000
    0.7523   -0.3808    0.7101 C   0  0  0  0  0
    0.5433    0.9202    1.2490 O   0  0  0  0  0
    1.2262    1.9319    0.6556 C   0  0  0  0  0
    2.0338    1.8797   -0.4532 C   0  0  0  0  0
    2.6930    2.9455   -0.9604 N   0  0  0  0  0
    2.5587    4.1311   -0.3381 C   0  0  0  0  0
    1.7674    4.2798    0.7391 N   0  0  0  0  0
    1.1231    3.1869    1.2050 C   0  0  0  0  0
    3.2838    5.2405   -0.8128 N   0  0  0  0  0
    4.4038    4.8441   -1.6714 C   0  0  0  0  0
    5.1916    6.0590   -2.1617 C   0  0  0  0  0
    5.6168    6.9841   -1.0120 C   0  0  0  0  0
    4.3431    7.4097   -0.2711 C   0  0  0  0  0
    3.5446    6.2152    0.2504 C   0  0  0  0  0
    6.6760    6.3083   -0.1121 C   0  0  0  0  0
    7.2676    7.2520    0.9430 C   0  0  0  0  0
    8.3351    6.5810    1.8154 C   0  0  0  0  0
    9.4554    6.1329    1.0013 N   0  0  0  0  0
   10.5827    5.5392    1.5694 C   0  0  0  0  0
   11.6277    5.1595    0.7044 C   0  0  0  0  0
   12.7226    4.4876    1.2147 C   0  0  0  0  0
   12.7900    4.1872    2.5554 C   0  0  0  0  0
   11.7931    4.5165    3.4471 C   0  0  0  0  0
   10.6738    5.1837    2.9340 C   0  0  0  0  0
   14.0325    3.4877    2.7399 C   0  0  0  0  0
   14.4477    3.0629    3.8009 O   0  0  0  0  0
   14.6795    3.3949    1.3829 C   0  0  0  0  0
   13.7854    4.0664    0.4582 O   0  0  0  0  0
    0.1800   -1.0899    1.3154 H   0  0  0  0  0
    1.8079   -0.6681    0.7674 H   0  0  0  0  0
    0.3827   -0.4422   -0.3187 H   0  0  0  0  0
    2.2061    0.9632   -1.0058 H   0  0  0  0  0
    0.5021    3.3610    2.0789 H   0  0  0  0  0
    4.0342    4.3185   -2.5620 H   0  0  0  0  0
    5.0793    4.1620   -1.1396 H   0  0  0  0  0
    6.0689    5.7246   -2.7280 H   0  0  0  0  0
    4.5677    6.6291   -2.8633 H   0  0  0  0  0
    6.0736    7.8798   -1.4529 H   0  0  0  0  0
    4.5748    8.0900    0.5547 H   0  0  0  0  0
    3.7101    7.9809   -0.9638 H   0  0  0  0  0
    4.0868    5.7463    1.0816 H   0  0  0  0  0
    2.6017    6.6102    0.6508 H   0  0  0  0  0
    7.4843    5.9410   -0.7568 H   0  0  0  0  0
    6.2623    5.4279    0.3919 H   0  0  0  0  0
    6.4737    7.6108    1.6074 H   0  0  0  0  0
    7.6976    8.1301    0.4463 H   0  0  0  0  0
    7.8855    5.7307    2.3419 H   0  0  0  0  0
    8.6781    7.3059    2.5627 H   0  0  0  0  0
    9.6866    6.7484    0.2249 H   0  0  0  0  0
   11.5718    5.3667   -0.3594 H   0  0  0  0  0
   11.8678    4.2553    4.4970 H   0  0  0  0  0
    9.8718    5.4292    3.6250 H   0  0  0  0  0
   15.6425    3.9117    1.3782 H   0  0  0  0  0
   14.7826    2.3504    1.0765 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CID 62706850

>  <PubChem CID>
62706850

>  <Formula>
C21H26N4O3

>  <Molecular Weight>
382.464000

>  <IUPAC Name>
6-[3-[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CN=C(N=C1)N2CCC(CC2)CCCNC3=CC4=C(C=C3)C(=O)CO4

>  <Isomeric SMILES>
COC1=CN=C(N=C1)N2CCC(CC2)CCCNC3=CC4=C(C=C3)C(=O)CO4

>  <InChI Std. ID>
InChI=1S/C21H26N4O3/c1-27-17-12-23-21(24-13-17)25-9-6-15(7-10-25)3-2-8-22-16-4-5-18-19(26)14-28-20(18)11-16/h4-5,11-13,15,22H,2-3,6-10,14H2,1H3

>  <InChI Key>
JQGOEUVPXBVVGJ-UHFFFAOYSA-N

