
 CHEMBL3663486

 52 56  0  0  0  0  0  0  0  0999 V2000
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    0.4233   -0.3555    1.1387 N   0  0  0  0  0
   -0.2447    0.5306    1.9669 C   0  0  0  0  0
   -0.2544    1.7382    1.7651 O   0  0  0  0  0
   -0.8547   -0.0011    3.2201 C   0  0  0  0  0
   -2.0921    0.4619    3.7171 C   0  0  0  0  0
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   -0.5176   -1.3882    5.2007 C   0  0  0  0  0
   -0.0693   -0.8967    3.9786 C   0  0  0  0  0
   -3.6959    0.2896    5.4809 F   0  0  0  0  0
   -2.9545    1.4271    3.0319 C   0  0  0  0  0
   -3.5080    2.4010    3.7891 N   0  0  0  0  0
   -4.3814    3.2226    3.1810 C   0  0  0  0  0
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    9.0191   -1.6740   -2.2805 F   0  0  0  0  0
    8.9304   -3.3148   -0.8589 F   0  0  0  0  0
    7.9894   -3.5132   -2.8069 F   0  0  0  0  0
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   -1.7875   -1.5508   -0.0617 H   0  0  0  0  0
   -1.0184    0.3350   -1.0935 H   0  0  0  0  0
    0.0805   -0.6257   -2.1036 H   0  0  0  0  0
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   -4.8254    3.9824    3.8185 H   0  0  0  0  0
   -5.4059    3.7978    1.3800 H   0  0  0  0  0
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    7.8836   -0.7645    0.2212 H   0  0  0  0  0
    5.7404    0.1451    1.0646 H   0  0  0  0  0
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  2 37  1  0  0  0
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  4 39  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3663486

>  <PubChem CID>
90411829

>  <Formula>
C23H19F4N5O

>  <Molecular Weight>
457.433000

>  <IUPAC Name>
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC2C(CC1N2C(=O)C3=C(C(=CC=C3)F)C4=NC=CC=N4)NC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC2C(CC1N2C(=O)C3=C(C(=CC=C3)F)C4=NC=CC=N4)NC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H19F4N5O/c24-16-4-1-3-15(20(16)21-28-9-2-10-29-21)22(33)32-14-6-7-18(32)17(11-14)31-19-8-5-13(12-30-19)23(25,26)27/h1-5,8-10,12,14,17-18H,6-7,11H2,(H,30,31)

>  <InChI Key>
BDCUQVJRZGYIDS-UHFFFAOYSA-N

