
 NBI-42902

 60 63  0  0  0  0  0  0  0  0999 V2000
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    7.0131   -1.4760    2.1521 C   0  0  0  0  0
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    6.7537   -3.8711    1.7924 C   0  0  0  0  0
    7.1103   -2.6058    1.3226 C   0  0  0  0  0
    8.7902    0.0017    1.3304 N   0  0  0  0  0
    2.3412    2.5844    2.0522 C   0  0  0  0  0
    2.1087    2.7678    3.4224 C   0  0  0  0  0
    1.4415    3.9073    3.8861 C   0  0  0  0  0
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    1.2574    4.7022    1.5949 C   0  0  0  0  0
    1.9135    3.5607    1.1410 C   0  0  0  0  0
    1.1199    4.2119    5.1815 O   0  0  0  0  0
    1.4938    3.2718    6.1798 C   0  0  0  0  0
    2.5098    1.8068    4.2700 F   0  0  0  0  0
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    2.8659   -2.7876   -0.0161 H   0  0  0  0  0
    0.3636   -3.6048   -3.9804 H   0  0  0  0  0
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    2.1207    0.3111   -4.2807 H   0  0  0  0  0
    6.7682    1.4075    0.1761 H   0  0  0  0  0
    6.7330   -0.2286   -0.4478 H   0  0  0  0  0
    7.1742    0.6327    2.4622 H   0  0  0  0  0
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    2.5813    3.1574    6.2277 H   0  0  0  0  0
    0.9932    2.3104    6.0237 H   0  0  0  0  0
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M  END

>  <Chemical Name>
NBI-42902

>  <PubChem CID>
11167850

>  <Formula>
C27H24F3N3O3

>  <Molecular Weight>
495.502000

>  <IUPAC Name>
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)CC(C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F

>  <Isomeric SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C[C@@H](C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F

>  <InChI Std. ID>
InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1

>  <InChI Key>
CJUWBZDJMYYRDG-QFIPXVFZSA-N

