
 CID 62706851

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.3332    0.1267    1.6417 C   0  0  0  0  0
    2.5763    0.1792    0.9382 O   0  0  0  0  0
    2.9438    1.4215    0.5401 C   0  0  0  0  0
    2.2981    2.4469    0.6783 O   0  0  0  0  0
    4.2955    1.3873   -0.0317 C   0  0  0  0  0
    4.9561    2.5486   -0.3440 C   0  0  0  0  0
    6.2336    2.5840   -0.7885 N   0  0  0  0  0
    6.8878    1.4163   -0.9384 C   0  0  0  0  0
    6.2891    0.2334   -0.6990 N   0  0  0  0  0
    5.0158    0.2400   -0.2480 C   0  0  0  0  0
    8.2324    1.4308   -1.3392 N   0  0  0  0  0
    8.9092    0.1531   -1.1063 C   0  0  0  0  0
   10.3253    0.1867   -1.6764 C   0  0  0  0  0
   11.1437    1.3647   -1.1338 C   0  0  0  0  0
   10.3727    2.6615   -1.4271 C   0  0  0  0  0
    8.9361    2.6391   -0.8969 C   0  0  0  0  0
   11.5060    1.2494    0.3637 C   0  0  0  0  0
   12.3342   -0.0004    0.6865 C   0  0  0  0  0
   12.9487    0.0392    2.0887 C   0  0  0  0  0
   11.9118   -0.0717    3.1172 N   0  0  0  0  0
   12.3593   -0.2583    4.4402 C   0  0  0  0  0
   11.5786   -1.0345    5.3156 C   0  0  0  0  0
   12.0073   -1.2137    6.6209 C   0  0  0  0  0
   13.1599   -0.6052    7.0641 C   0  0  0  0  0
   13.9286    0.2134    6.2704 C   0  0  0  0  0
   13.5086    0.3930    4.9489 C   0  0  0  0  0
   13.3178   -1.0118    8.4341 C   0  0  0  0  0
   14.2337   -0.6810    9.1637 O   0  0  0  0  0
   12.1547   -1.9144    8.7521 C   0  0  0  0  0
   11.3524   -1.9862    7.5447 O   0  0  0  0  0
    1.0613   -0.9246    1.7656 H   0  0  0  0  0
    0.5377    0.6274    1.0817 H   0  0  0  0  0
    1.4520    0.5742    2.6330 H   0  0  0  0  0
    4.4853    3.5208   -0.2297 H   0  0  0  0  0
    4.6062   -0.7462   -0.0519 H   0  0  0  0  0
    8.3817   -0.6666   -1.6110 H   0  0  0  0  0
    8.9421   -0.0796   -0.0339 H   0  0  0  0  0
   10.8267   -0.7676   -1.4846 H   0  0  0  0  0
   10.2619    0.2802   -2.7693 H   0  0  0  0  0
   12.0872    1.4051   -1.6947 H   0  0  0  0  0
   10.9053    3.5253   -1.0118 H   0  0  0  0  0
   10.3417    2.8094   -2.5151 H   0  0  0  0  0
    8.9434    2.6981    0.1989 H   0  0  0  0  0
    8.4423    3.5435   -1.2742 H   0  0  0  0  0
   10.6053    1.2558    0.9871 H   0  0  0  0  0
   12.0831    2.1399    0.6450 H   0  0  0  0  0
   13.1511   -0.0875   -0.0404 H   0  0  0  0  0
   11.7141   -0.8986    0.5863 H   0  0  0  0  0
   13.5158    0.9696    2.2017 H   0  0  0  0  0
   13.6465   -0.8020    2.1796 H   0  0  0  0  0
   11.2067   -0.7653    2.8734 H   0  0  0  0  0
   10.6623   -1.5104    4.9840 H   0  0  0  0  0
   14.8188    0.7004    6.6554 H   0  0  0  0  0
   14.0887    1.0607    4.3175 H   0  0  0  0  0
   12.5055   -2.9190    9.0014 H   0  0  0  0  0
   11.5466   -1.4898    9.5554 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  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 12 37  1  0  0  0
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M  END

>  <Chemical Name>
CID 62706851

>  <PubChem CID>
62706851

>  <Formula>
C22H26N4O4

>  <Molecular Weight>
410.474000

>  <IUPAC Name>
methyl 2-[4-[3-[(3-oxo-1-benzofuran-6-yl)amino]propyl]piperidin-1-yl]pyrimidine-5-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C22H26N4O4/c1-29-21(28)16-12-24-22(25-13-16)26-9-6-15(7-10-26)3-2-8-23-17-4-5-18-19(27)14-30-20(18)11-17/h4-5,11-13,15,23H,2-3,6-10,14H2,1H3

>  <InChI Key>
ISAUICAMOUVWRT-UHFFFAOYSA-N

