
 CHEMBL90421

 67 70  0  0  0  0  0  0  0  0999 V2000
    3.5251    2.0194   -2.1241 C   0  0  0  0  0
    3.1468    0.6093   -1.7367 C   0  0  0  0  0
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    3.0591   -1.7434   -2.4472 C   0  0  0  0  0
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    1.2877    2.3201   -0.1232 N   0  0  0  0  0
    0.6036    3.3092    0.6920 C   0  0  0  0  0
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   -6.6873    7.3093   -0.6328 C   0  0  0  0  0
  -10.1782    6.3570   -0.3808 F   0  0  0  0  0
    4.5576    2.0757   -2.4814 H   0  0  0  0  0
    3.4846    2.7176   -1.2837 H   0  0  0  0  0
    2.8609    2.3871   -2.9129 H   0  0  0  0  0
    1.4504   -1.3052    0.3558 H   0  0  0  0  0
    2.1246   -2.9697   -1.1841 H   0  0  0  0  0
    4.4937   -1.0649   -4.3902 H   0  0  0  0  0
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    3.7770    0.5545   -4.4476 H   0  0  0  0  0
    2.2393   -1.9594    2.4835 H   0  0  0  0  0
    6.9496   -2.0041    0.9026 H   0  0  0  0  0
    5.1660   -1.3227   -0.6493 H   0  0  0  0  0
    1.1588    2.3706   -1.1247 H   0  0  0  0  0
    0.9229    4.2923    0.3293 H   0  0  0  0  0
    0.9107    3.2183    1.7392 H   0  0  0  0  0
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   -3.2441    4.8507    3.2854 H   0  0  0  0  0
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   -6.0789    8.0121   -1.1992 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
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 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90421

>  <PubChem CID>
10839105

>  <Formula>
C27H31F3N4O2

>  <Molecular Weight>
500.566000

>  <IUPAC Name>
(6R)-6-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(NC(=O)N1C)C2=CC(=C(C=C2)F)F)C(=O)NCCCN3CCC(CC3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1=C([C@H](NC(=O)N1C)C2=CC(=C(C=C2)F)F)C(=O)NCCCN3CCC(CC3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H31F3N4O2/c1-17-24(25(32-27(36)33(17)2)20-6-9-22(29)23(30)16-20)26(35)31-12-3-13-34-14-10-19(11-15-34)18-4-7-21(28)8-5-18/h4-9,16,19,25H,3,10-15H2,1-2H3,(H,31,35)(H,32,36)/t25-/m1/s1

>  <InChI Key>
ACXCLVVRXJUJEC-RUZDIDTESA-N

