
 CHEMBL52933

 58 60  0  0  0  0  0  0  0  0999 V2000
    2.0230   -0.5412    0.7943 C   0  0  0  0  0
    2.2234    0.2501   -0.4980 C   0  0  0  0  0
    0.8744    0.7380   -1.0508 C   0  0  0  0  0
    0.9732    1.4966   -2.3824 C   0  0  0  0  0
    1.5327    0.6418   -3.5248 C   0  0  0  0  0
    1.5304    1.3660   -4.8437 C   0  0  0  0  0
    0.7461    0.9276   -5.9066 C   0  0  0  0  0
    0.7110    1.5203   -7.1218 N   0  0  0  0  0
    1.4988    2.6031   -7.2899 C   0  0  0  0  0
    2.3181    3.1202   -6.3008 C   0  0  0  0  0
    2.3349    2.4881   -5.0614 C   0  0  0  0  0
    3.1201    1.3744   -0.2672 N   0  0  0  0  0
    4.4844    1.2399   -0.3555 C   0  0  0  0  0
    5.0583    0.2034   -0.6616 O   0  0  0  0  0
    5.2084    2.4955   -0.0363 C   0  0  0  0  0
    6.5446    2.4768    0.0628 C   0  0  0  0  0
    7.3682    3.6287    0.3681 C   0  0  0  0  0
    7.5625    4.7371   -0.3831 C   0  0  0  0  0
    6.8604    4.8881   -1.6807 C   0  0  0  0  0
    5.6427    5.5725   -1.7635 C   0  0  0  0  0
    5.0110    5.7066   -2.9952 C   0  0  0  0  0
    5.5675    5.1732   -4.1521 C   0  0  0  0  0
    6.7780    4.4875   -4.0779 C   0  0  0  0  0
    7.4230    4.3461   -2.8461 C   0  0  0  0  0
    3.8436    6.3596   -3.0674 F   0  0  0  0  0
    8.5414    5.7462    0.1147 C   0  0  0  0  0
    8.2188    7.1090    0.1186 C   0  0  0  0  0
    9.1474    8.0463    0.5639 C   0  0  0  0  0
   10.4066    7.6606    1.0055 C   0  0  0  0  0
   10.7496    6.3121    0.9944 C   0  0  0  0  0
    9.8255    5.3630    0.5452 C   0  0  0  0  0
    8.8201    9.3454    0.5658 F   0  0  0  0  0
    2.9785   -0.9203    1.1727 H   0  0  0  0  0
    1.3647   -1.4000    0.6262 H   0  0  0  0  0
    1.5810    0.0824    1.5787 H   0  0  0  0  0
    2.6938   -0.4249   -1.2215 H   0  0  0  0  0
    0.3990    1.4020   -0.3169 H   0  0  0  0  0
    0.2012   -0.1188   -1.1800 H   0  0  0  0  0
    1.5819    2.3990   -2.2477 H   0  0  0  0  0
   -0.0318    1.8471   -2.6518 H   0  0  0  0  0
    0.9444   -0.2809   -3.6061 H   0  0  0  0  0
    2.5633    0.3340   -3.3148 H   0  0  0  0  0
    0.1036    0.0559   -5.8134 H   0  0  0  0  0
    1.4546    3.0587   -8.2747 H   0  0  0  0  0
    2.9314    3.9929   -6.4917 H   0  0  0  0  0
    2.9784    2.8692   -4.2722 H   0  0  0  0  0
    2.7296    2.2243    0.1171 H   0  0  0  0  0
    4.6375    3.4038    0.0980 H   0  0  0  0  0
    7.0850    1.5360   -0.0408 H   0  0  0  0  0
    7.9194    3.5068    1.3013 H   0  0  0  0  0
    5.1804    6.0040   -0.8818 H   0  0  0  0  0
    5.0574    5.2967   -5.1017 H   0  0  0  0  0
    7.2220    4.0636   -4.9751 H   0  0  0  0  0
    8.3681    3.8087   -2.7979 H   0  0  0  0  0
    7.2505    7.4652   -0.2165 H   0  0  0  0  0
   11.1110    8.4120    1.3476 H   0  0  0  0  0
   11.7352    5.9970    1.3276 H   0  0  0  0  0
   10.1246    4.3165    0.5240 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52933

>  <PubChem CID>
14347349

>  <Formula>
C27H26F2N2O

>  <Molecular Weight>
432.515000

>  <IUPAC Name>
(2E)-5,5-bis(3-fluorophenyl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide

>  <XlogP>
6.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CCCC1=CN=CC=C1)NC(=O)C=CC=C(C2=CC(=CC=C2)F)C3=CC(=CC=C3)F

>  <Isomeric SMILES>
C[C@@H](CCCC1=CN=CC=C1)NC(=O)/C=C/C=C(C2=CC(=CC=C2)F)C3=CC(=CC=C3)F

>  <InChI Std. ID>
InChI=1S/C27H26F2N2O/c1-20(7-2-8-21-9-6-16-30-19-21)31-27(32)15-5-14-26(22-10-3-12-24(28)17-22)23-11-4-13-25(29)18-23/h3-6,9-20H,2,7-8H2,1H3,(H,31,32)/b15-5+/t20-/m0/s1

>  <InChI Key>
ACLSUALHMZIIAQ-FQDIRGPQSA-N

