
 CHEMBL300742

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.5168   -0.1086    1.4432 C   0  0  0  0  0
    4.5260    0.6260    0.1021 C   0  0  0  0  0
    4.7656    2.1301    0.3089 C   0  0  0  0  0
    4.8641    2.9452   -0.9887 C   0  0  0  0  0
    3.6063    2.8661   -1.8572 C   0  0  0  0  0
    3.7461    3.6874   -3.1091 C   0  0  0  0  0
    4.2941    3.1411   -4.2667 C   0  0  0  0  0
    4.4617    3.8221   -5.4225 N   0  0  0  0  0
    4.0608    5.1109   -5.4281 C   0  0  0  0  0
    3.5103    5.7515   -4.3303 C   0  0  0  0  0
    3.3557    5.0272   -3.1520 C   0  0  0  0  0
    5.5462    0.0623   -0.7674 N   0  0  0  0  0
    5.3059   -1.0445   -1.5447 C   0  0  0  0  0
    4.2265   -1.6071   -1.6471 O   0  0  0  0  0
    6.5316   -1.5168   -2.2268 C   0  0  0  0  0
    6.6085   -2.7820   -2.6596 C   0  0  0  0  0
    7.7835   -3.3461   -3.2889 C   0  0  0  0  0
    9.0614   -3.3745   -2.8412 C   0  0  0  0  0
    9.5149   -2.8262   -1.5264 C   0  0  0  0  0
   10.7457   -2.1489   -1.4441 C   0  0  0  0  0
   11.2033   -1.6276   -0.2304 C   0  0  0  0  0
   10.4323   -1.7783    0.9129 C   0  0  0  0  0
    9.2251   -2.4611    0.8697 C   0  0  0  0  0
    8.7794   -3.0011   -0.3412 C   0  0  0  0  0
   10.8613   -1.2641    2.0724 F   0  0  0  0  0
   10.0123   -3.9808   -3.8089 C   0  0  0  0  0
   10.5160   -3.2178   -4.8755 C   0  0  0  0  0
   11.4197   -3.7817   -5.7759 C   0  0  0  0  0
   11.8086   -5.1063   -5.6144 C   0  0  0  0  0
   11.3133   -5.8780   -4.5684 C   0  0  0  0  0
   10.4150   -5.3147   -3.6602 C   0  0  0  0  0
   12.6755   -5.6477   -6.4799 F   0  0  0  0  0
    4.3146   -1.1763    1.3034 H   0  0  0  0  0
    3.7449    0.2965    2.1056 H   0  0  0  0  0
    5.4846   -0.0221    1.9497 H   0  0  0  0  0
    3.5468    0.4704   -0.3648 H   0  0  0  0  0
    5.6996    2.2765    0.8676 H   0  0  0  0  0
    3.9615    2.5428    0.9309 H   0  0  0  0  0
    5.7392    2.6184   -1.5647 H   0  0  0  0  0
    5.0573    3.9920   -0.7201 H   0  0  0  0  0
    2.7343    3.2098   -1.2872 H   0  0  0  0  0
    3.3926    1.8304   -2.1448 H   0  0  0  0  0
    4.6234    2.1054   -4.2989 H   0  0  0  0  0
    4.1980    5.6336   -6.3701 H   0  0  0  0  0
    3.2076    6.7905   -4.3918 H   0  0  0  0  0
    2.9289    5.5083   -2.2761 H   0  0  0  0  0
    6.5041    0.3547   -0.6219 H   0  0  0  0  0
    7.3601   -0.8277   -2.3283 H   0  0  0  0  0
    5.7492   -3.4465   -2.5742 H   0  0  0  0  0
    7.5473   -3.8153   -4.2470 H   0  0  0  0  0
   11.3681   -2.0178   -2.3262 H   0  0  0  0  0
   12.1552   -1.1093   -0.1745 H   0  0  0  0  0
    8.6407   -2.5784    1.7766 H   0  0  0  0  0
    7.8462   -3.5598   -0.3438 H   0  0  0  0  0
   10.2115   -2.1810   -5.0011 H   0  0  0  0  0
   11.8211   -3.1987   -6.5986 H   0  0  0  0  0
   11.6304   -6.9109   -4.4665 H   0  0  0  0  0
   10.0300   -5.9177   -2.8410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  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
  6 11  1  0  0  0
  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
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
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 18 19  1  0  0  0
 19 20  2  0  0  0
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 23 53  1  0  0  0
 24 54  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
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 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300742

>  <PubChem CID>
14347351

>  <Formula>
C27H26F2N2O

>  <Molecular Weight>
432.515000

>  <IUPAC Name>
(2E)-5,5-bis(4-fluorophenyl)-N-[(2R)-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=C(C=C2)F)C3=CC=C(C=C3)F

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

>  <InChI Std. ID>
InChI=1S/C27H26F2N2O/c1-20(5-2-6-21-7-4-18-30-19-21)31-27(32)9-3-8-26(22-10-14-24(28)15-11-22)23-12-16-25(29)17-13-23/h3-4,7-20H,2,5-6H2,1H3,(H,31,32)/b9-3+/t20-/m1/s1

>  <InChI Key>
AYVHAGIUGRHDQX-AXPFDKOBSA-N

