
 CHEMBL522388

 50 54  0  0  0  0  0  0  0  0999 V2000
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   -2.2740   -1.3982   -0.1519 C   0  0  0  0  0
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    1.5985    1.2307    0.0560 C   0  0  0  0  0
    2.9587    1.4999    0.2444 C   0  0  0  0  0
    3.9410    0.6339   -0.2648 C   0  0  0  0  0
    3.5731   -0.5112   -0.9711 C   0  0  0  0  0
    2.2205   -0.7500   -1.1440 C   0  0  0  0  0
    1.5861   -1.8580   -1.8415 C   0  0  0  0  0
    2.1409   -2.7809   -2.4017 O   0  0  0  0  0
    0.2384   -1.6501   -1.7536 O   0  0  0  0  0
   -3.8488    0.4671   -0.2913 C   0  0  0  0  0
   -3.9863    0.4007    0.9273 O   0  0  0  0  0
   -4.5121    1.3366   -1.1079 N   0  0  0  0  0
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   -6.0650    2.9309   -1.6670 N   0  0  0  0  0
   -6.8797    3.9523   -1.3055 C   0  0  0  0  0
   -7.0219    4.4378   -0.0171 C   0  0  0  0  0
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   -7.5257    6.4936    1.3284 C   0  0  0  0  0
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   -9.5999    7.7049    1.0724 C   0  0  0  0  0
  -10.0011    6.7944    0.0997 C   0  0  0  0  0
   -9.1646    5.7303   -0.2554 C   0  0  0  0  0
   -0.3680   -1.6660    0.7990 H   0  0  0  0  0
   -1.0131   -0.0247    0.9297 H   0  0  0  0  0
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    3.2614    2.3892    0.7943 H   0  0  0  0  0
    4.9936    0.8584   -0.1059 H   0  0  0  0  0
    4.3166   -1.1930   -1.3720 H   0  0  0  0  0
   -4.6382    1.1052   -2.0756 H   0  0  0  0  0
   -7.4271    4.3917   -2.1359 H   0  0  0  0  0
   -6.2427    4.0133    1.9525 H   0  0  0  0  0
   -6.5578    6.4197    1.8213 H   0  0  0  0  0
   -8.0432    8.2626    2.4490 H   0  0  0  0  0
  -10.2509    8.5296    1.3511 H   0  0  0  0  0
  -10.9697    6.9073   -0.3811 H   0  0  0  0  0
   -9.5236    5.0276   -1.0050 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
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  5 37  1  0  0  0
  5 38  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  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
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M  END

>  <Chemical Name>
CHEMBL522388

>  <PubChem CID>
9908945

>  <Formula>
C23H20N4O3

>  <Molecular Weight>
400.438000

>  <IUPAC Name>
3-oxo-N-(5-phenylpyrimidin-2-yl)spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C(=O)NC4=NC=C(C=N4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C(=O)NC4=NC=C(C=N4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H20N4O3/c28-20-18-8-4-5-9-19(18)23(30-20)10-12-27(13-11-23)22(29)26-21-24-14-17(15-25-21)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,24,25,26,29)

>  <InChI Key>
UQZIBYPLWBTFTR-UHFFFAOYSA-N

