
 CHEMBL93843

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.6573    0.6290   -1.9735 C   0  0  0  0  0
    2.1317    0.7666   -0.6054 N   0  0  0  0  0
    3.1769    1.6337   -0.3454 C   0  0  0  0  0
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    0.3440   -0.4516    0.2045 O   0  0  0  0  0
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    6.8485   -3.8322    1.7198 F   0  0  0  0  0
    7.4100   -1.6796    3.3164 F   0  0  0  0  0
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    4.7350    3.8814    0.6123 N   0  0  0  0  0
    5.5942    4.9992    0.9860 C   0  0  0  0  0
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    5.5993    7.4755    1.6486 C   0  0  0  0  0
    6.3861    7.3497    2.8906 N   0  0  0  0  0
    5.5411    7.0993    4.0665 C   0  0  0  0  0
    6.3827    7.0007    5.3410 C   0  0  0  0  0
    7.2071    8.2837    5.6185 C   0  0  0  0  0
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    7.2256    8.5435    3.0722 C   0  0  0  0  0
    8.1217    7.9870    6.7603 C   0  0  0  0  0
    8.8358    7.7782    7.6508 N   0  0  0  0  0
    6.4360    9.5944    5.9860 C   0  0  0  0  0
    5.1543    9.6716    6.5945 C   0  0  0  0  0
    4.5913   10.9197    6.9381 C   0  0  0  0  0
    5.2836   12.0956    6.7106 C   0  0  0  0  0
    6.5448   12.0640    6.1548 C   0  0  0  0  0
    7.1139   10.8340    5.8087 C   0  0  0  0  0
    4.7360   13.2659    7.0560 F   0  0  0  0  0
    4.3338    8.5444    6.9366 C   0  0  0  0  0
    3.6279    7.6659    7.2024 N   0  0  0  0  0
    1.0633   -0.2822   -2.0937 H   0  0  0  0  0
    2.5122    0.5712   -2.6553 H   0  0  0  0  0
    1.0375    1.4944   -2.2242 H   0  0  0  0  0
    3.5008    2.2561   -1.1715 H   0  0  0  0  0
    3.3851    1.0905    2.8984 H   0  0  0  0  0
    0.1141   -0.2272    2.6426 H   0  0  0  0  0
    1.4170    0.2961    3.7298 H   0  0  0  0  0
    1.4959   -1.3081    2.9373 H   0  0  0  0  0
    5.6824    0.2263    3.2751 H   0  0  0  0  0
    4.6365   -3.6652    0.3749 H   0  0  0  0  0
    3.0880   -1.7659    0.4252 H   0  0  0  0  0
    4.0798    4.0334   -0.1395 H   0  0  0  0  0
    6.2707    5.1703    0.1417 H   0  0  0  0  0
    6.2004    4.7364    1.8579 H   0  0  0  0  0
    3.9973    6.0415    2.0123 H   0  0  0  0  0
    4.2023    6.5021    0.3422 H   0  0  0  0  0
    4.9293    8.3427    1.7192 H   0  0  0  0  0
    6.2864    7.6796    0.8165 H   0  0  0  0  0
    5.0220    6.1412    3.9558 H   0  0  0  0  0
    4.7750    7.8765    4.1643 H   0  0  0  0  0
    5.7729    6.6972    6.1934 H   0  0  0  0  0
    7.0730    6.1499    5.2159 H   0  0  0  0  0
    8.7781    9.2772    4.3836 H   0  0  0  0  0
    8.7383    7.5552    4.2317 H   0  0  0  0  0
    6.6136    9.4534    3.1056 H   0  0  0  0  0
    7.9042    8.6441    2.2159 H   0  0  0  0  0
    3.6083   10.9824    7.4038 H   0  0  0  0  0
    7.0919   12.9910    6.0078 H   0  0  0  0  0
    8.1317   10.8778    5.4254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
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 39 40  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL93843

>  <PubChem CID>
10626493

>  <Formula>
C29H29F3N6O2

>  <Molecular Weight>
550.586000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C=C(C(N(C1=O)C)C2=CC(=C(C=C2)F)F)C(=O)NCCCN3CCC(CC3)(C#N)C4=C(C=C(C=C4)F)C#N

>  <Isomeric SMILES>
CN1C=C([C@H](N(C1=O)C)C2=CC(=C(C=C2)F)F)C(=O)NCCCN3CCC(CC3)(C#N)C4=C(C=C(C=C4)F)C#N

>  <InChI Std. ID>
InChI=1S/C29H29F3N6O2/c1-36-17-22(26(37(2)28(36)40)19-4-7-24(31)25(32)15-19)27(39)35-10-3-11-38-12-8-29(18-34,9-13-38)23-6-5-21(30)14-20(23)16-33/h4-7,14-15,17,26H,3,8-13H2,1-2H3,(H,35,39)/t26-/m1/s1

>  <InChI Key>
ACUBKRQETGSILZ-AREMUKBSSA-N

