
 BDBM50090015

 65 68  0  0  0  0  0  0  0  0999 V2000
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    2.4646   -2.8695    8.0165 C   0  0  0  0  0
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    4.5086   -7.7273    2.3049 C   0  0  0  0  0
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    3.9881  -12.9691    3.5058 C   0  0  0  0  0
    4.6539  -13.6211    4.1916 N   0  0  0  0  0
    6.1817   -3.6485    7.4457 C   0  0  0  0  0
    6.5786   -4.6703    6.5638 C   0  0  0  0  0
    7.8737   -4.6924    6.0491 C   0  0  0  0  0
    8.7831   -3.7006    6.3874 C   0  0  0  0  0
    8.4085   -2.6689    7.2392 C   0  0  0  0  0
    7.1129   -2.6410    7.7649 C   0  0  0  0  0
   10.0312   -3.7311    5.9005 F   0  0  0  0  0
    8.2382   -5.6897    5.2316 F   0  0  0  0  0
    1.8835   -0.8180    8.2141 H   0  0  0  0  0
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    2.4017   -4.4007    6.0295 H   0  0  0  0  0
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    4.8076   -4.7410    3.6882 H   0  0  0  0  0
    3.6759   -5.1946    2.4072 H   0  0  0  0  0
    2.5413   -6.7809    3.9949 H   0  0  0  0  0
    3.6861   -6.3259    5.2546 H   0  0  0  0  0
    4.9828   -6.8642    1.8232 H   0  0  0  0  0
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    9.1275   -1.8948    7.4899 H   0  0  0  0  0
    6.8391   -1.8244    8.4312 H   0  0  0  0  0
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  2  8  1  0  0  0
  2  3  2  0  0  0
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  4  6  1  0  0  0
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  6 41  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 42  1  0  0  0
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 35 65  1  0  0  0
M  END

>  <Chemical Name>
BDBM50090015

>  <PubChem CID>
91931388

>  <Formula>
C27H28F3N5O2

>  <Molecular Weight>
511.549000

>  <IUPAC Name>
(6S)-N-[3-[4-(2-cyano-4-fluorophenyl)piperidin-1-yl]propyl]-6-(3,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=O)NC(C1C(=O)NCCCN2CCC(CC2)C3=C(C=C(C=C3)F)C#N)C4=CC(=C(C=C4)F)F

>  <Isomeric SMILES>
CC1=NC(=O)N[C@@H](C1C(=O)NCCCN2CCC(CC2)C3=C(C=C(C=C3)F)C#N)C4=CC(=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C27H28F3N5O2/c1-16-24(25(34-27(37)33-16)18-3-6-22(29)23(30)14-18)26(36)32-9-2-10-35-11-7-17(8-12-35)21-5-4-20(28)13-19(21)15-31/h3-6,13-14,17,24-25H,2,7-12H2,1H3,(H,32,36)(H,34,37)/t24?,25-/m1/s1

>  <InChI Key>
BGUAAEOBBQFCOR-WUBHUQEYSA-N

