
 CHEMBL54935

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.1090    0.8917    0.1905 C   0  0  0  0  0
    2.1242    0.7473   -0.9404 C   0  0  0  0  0
    1.5354    1.1040   -2.3140 C   0  0  0  0  0
    0.4237    0.1729   -2.8133 C   0  0  0  0  0
    0.8294   -1.2973   -2.9800 C   0  0  0  0  0
    1.8862   -1.5080   -4.0294 C   0  0  0  0  0
    3.2333   -1.6314   -3.6963 C   0  0  0  0  0
    4.2259   -1.7863   -4.6020 N   0  0  0  0  0
    3.8654   -1.8227   -5.9004 C   0  0  0  0  0
    2.5569   -1.7153   -6.3379 C   0  0  0  0  0
    1.5545   -1.5542   -5.3863 C   0  0  0  0  0
    3.2665    1.6116   -0.6791 N   0  0  0  0  0
    4.5441    1.1226   -0.5421 C   0  0  0  0  0
    4.8538   -0.0566   -0.6133 O   0  0  0  0  0
    5.5194    2.2011   -0.2475 C   0  0  0  0  0
    6.6939    1.9043    0.3271 C   0  0  0  0  0
    7.6329    2.9355    0.7338 C   0  0  0  0  0
    8.6853    2.7943    1.5737 C   0  0  0  0  0
    8.9135    1.4793    2.2236 C   0  0  0  0  0
    8.1184    1.0864    3.3091 C   0  0  0  0  0
    8.3341   -0.1469    3.9107 C   0  0  0  0  0
    9.3279   -1.0034    3.4526 C   0  0  0  0  0
   10.1235   -0.6194    2.3734 C   0  0  0  0  0
    9.9196    0.6212    1.7609 C   0  0  0  0  0
    7.5722   -0.5144    4.9494 F   0  0  0  0  0
    9.4826    4.0114    1.9182 C   0  0  0  0  0
    9.9337    4.1977    3.2335 C   0  0  0  0  0
   10.6418    5.3446    3.5806 C   0  0  0  0  0
   10.9254    6.3262    2.6414 C   0  0  0  0  0
   10.5091    6.1495    1.3253 C   0  0  0  0  0
    9.8028    4.9957    0.9648 C   0  0  0  0  0
   11.0484    5.5080    4.8466 F   0  0  0  0  0
    1.5821    0.7020    1.1607 H   0  0  0  0  0
    0.2843    0.1814    0.0802 H   0  0  0  0  0
    0.6907    1.9036    0.2216 H   0  0  0  0  0
    2.4755   -0.2885   -0.9451 H   0  0  0  0  0
    2.3417    1.1333   -3.0583 H   0  0  0  0  0
    1.1386    2.1276   -2.2795 H   0  0  0  0  0
    0.0629    0.5611   -3.7747 H   0  0  0  0  0
   -0.4305    0.2271   -2.1284 H   0  0  0  0  0
   -0.0606   -1.8740   -3.2653 H   0  0  0  0  0
    1.1514   -1.7258   -2.0243 H   0  0  0  0  0
    3.5716   -1.5981   -2.6627 H   0  0  0  0  0
    4.6846   -1.9434   -6.6026 H   0  0  0  0  0
    2.3240   -1.7536   -7.3956 H   0  0  0  0  0
    0.5199   -1.4635   -5.7062 H   0  0  0  0  0
    3.0944    2.6012   -0.5716 H   0  0  0  0  0
    5.2284    3.2217   -0.4587 H   0  0  0  0  0
    6.9369    0.8636    0.5380 H   0  0  0  0  0
    7.4093    3.9224    0.3296 H   0  0  0  0  0
    7.3298    1.7299    3.6869 H   0  0  0  0  0
    9.4730   -1.9636    3.9369 H   0  0  0  0  0
   10.8992   -1.2866    2.0059 H   0  0  0  0  0
   10.5413    0.9095    0.9160 H   0  0  0  0  0
    9.7315    3.4688    4.0124 H   0  0  0  0  0
   11.4702    7.2156    2.9407 H   0  0  0  0  0
   10.7316    6.9072    0.5782 H   0  0  0  0  0
    9.5053    4.8777   -0.0753 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
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 26  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 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
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54935

>  <PubChem CID>
14347348

>  <Formula>
C27H26F2N2O

>  <Molecular Weight>
432.515000

>  <IUPAC Name>
(2E)-5,5-bis(3-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(=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-/m1/s1

>  <InChI Key>
ACLSUALHMZIIAQ-NINHTKBVSA-N

