
 MLS000084280

 36 38  0  0  0  0  0  0  0  0999 V2000
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   -2.3548    1.7046    1.1309 C   0  0  0  0  0
   -2.7714    0.2385    1.0538 C   0  0  0  0  0
   -1.6807   -0.6259    1.5364 N   0  0  0  0  0
   -0.4393   -0.4611    0.7590 C   0  0  0  0  0
    0.0302    0.9912    0.8290 C   0  0  0  0  0
   -1.9948   -1.9010    1.9720 C   0  0  0  0  0
   -1.4622   -2.9702    1.4642 N   0  0  0  0  0
   -1.8403   -4.1994    1.9581 C   0  0  0  0  0
   -2.7146   -4.3536    2.9631 C   0  0  0  0  0
   -3.2660   -3.1459    3.5804 C   0  0  0  0  0
   -4.0112   -3.2051    4.5514 O   0  0  0  0  0
   -2.8913   -1.9757    3.0000 N   0  0  0  0  0
   -1.2751   -5.4040    1.2918 C   0  0  0  0  0
   -0.9519   -6.5743    1.9994 C   0  0  0  0  0
   -0.4302   -7.6922    1.3404 C   0  0  0  0  0
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   -1.0285   -5.3805   -0.0908 C   0  0  0  0  0
   -1.2358    1.8168   -0.7094 H   0  0  0  0  0
   -0.7321    2.9876    0.5101 H   0  0  0  0  0
   -3.1517    2.3392    0.7274 H   0  0  0  0  0
   -2.2146    1.9895    2.1812 H   0  0  0  0  0
   -3.6803    0.1058    1.6512 H   0  0  0  0  0
   -3.0249   -0.0331    0.0211 H   0  0  0  0  0
    0.3561   -1.0952    1.1687 H   0  0  0  0  0
   -0.6045   -0.7626   -0.2826 H   0  0  0  0  0
    0.3076    1.2348    1.8625 H   0  0  0  0  0
    0.9280    1.1223    0.2148 H   0  0  0  0  0
   -3.0526   -5.3014    3.3545 H   0  0  0  0  0
   -3.2141   -1.1281    3.4337 H   0  0  0  0  0
   -1.0899   -6.6294    3.0764 H   0  0  0  0  0
   -0.1910   -8.5904    1.9037 H   0  0  0  0  0
    0.1977   -8.5214   -0.5454 H   0  0  0  0  0
   -0.3241   -6.4565   -1.8207 H   0  0  0  0  0
   -1.2502   -4.4836   -0.6661 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 13 31  1  0  0  0
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 19 36  1  0  0  0
M  END

>  <Chemical Name>
MLS000084280

>  <PubChem CID>
135400155

>  <Formula>
C15H17N3O

>  <Molecular Weight>
255.321000

>  <IUPAC Name>
4-phenyl-2-piperidin-1-yl-1H-pyrimidin-6-one

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCN(CC1)C2=NC(=CC(=O)N2)C3=CC=CC=C3

>  <Isomeric SMILES>
C1CCN(CC1)C2=NC(=CC(=O)N2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H17N3O/c19-14-11-13(12-7-3-1-4-8-12)16-15(17-14)18-9-5-2-6-10-18/h1,3-4,7-8,11H,2,5-6,9-10H2,(H,16,17,19)

>  <InChI Key>
ABCUIVDJIWPCLM-UHFFFAOYSA-N

