
 CHEMBL462593

 72 72  0  0  0  0  0  0  0  0999 V2000
   14.1001    2.3290    8.8151 C   0  0  0  0  0
   13.7111    3.6479    8.1563 C   0  0  0  0  0
   12.7332    4.4370    9.0398 C   0  0  0  0  0
   12.3311    5.6341    8.3771 O   0  0  0  0  0
   14.9035    4.4597    7.8806 N   0  0  0  0  0
   15.7437    4.3858    6.8044 C   0  0  0  0  0
   16.8107    4.9938    6.8364 O   0  0  0  0  0
   15.3099    3.5905    5.5917 C   0  0  0  0  0
   14.2613    4.3443    4.7785 C   0  0  0  0  0
   13.5226    3.4086    3.8213 C   0  0  0  0  0
   12.4244    4.1422    3.1097 C   0  0  0  0  0
   12.4952    4.5156    1.8230 C   0  0  0  0  0
   11.4361    5.3035    1.1104 C   0  0  0  0  0
   11.8652    6.7336    0.9628 C   0  0  0  0  0
   12.3749    7.2554   -0.1645 C   0  0  0  0  0
   12.8536    8.6708   -0.2977 C   0  0  0  0  0
   14.3527    8.7216   -0.3507 C   0  0  0  0  0
   15.0616    8.9418   -1.4700 C   0  0  0  0  0
   16.5606    8.9730   -1.5295 C   0  0  0  0  0
   17.0958    7.7078   -2.1326 C   0  0  0  0  0
   17.5857    7.6036   -3.3783 C   0  0  0  0  0
   18.1040    6.3187   -3.9575 C   0  0  0  0  0
   17.0972    5.7110   -4.9354 C   0  0  0  0  0
   17.6112    4.3921   -5.5148 C   0  0  0  0  0
   16.5711    3.7500   -6.4352 C   0  0  0  0  0
   17.0671    2.4485   -7.0131 C   0  0  0  0  0
   16.8853    1.2466   -6.3166 C   0  0  0  0  0
   17.3636    0.0549   -6.8522 C   0  0  0  0  0
   18.0276    0.0323   -8.0727 C   0  0  0  0  0
   18.2194    1.2230   -8.7705 C   0  0  0  0  0
   17.7438    2.4262   -8.2419 C   0  0  0  0  0
   17.1831   -1.0893   -6.1789 F   0  0  0  0  0
   14.7867    1.7585    8.1811 H   0  0  0  0  0
   13.2157    1.7093    8.9960 H   0  0  0  0  0
   14.6022    2.4983    9.7737 H   0  0  0  0  0
   13.2159    3.4337    7.2047 H   0  0  0  0  0
   13.1913    4.7159    9.9946 H   0  0  0  0  0
   11.8327    3.8501    9.2468 H   0  0  0  0  0
   13.1412    6.0409    8.0164 H   0  0  0  0  0
   15.3310    4.9528    8.6578 H   0  0  0  0  0
   14.9413    2.6130    5.9187 H   0  0  0  0  0
   16.1940    3.3915    4.9745 H   0  0  0  0  0
   14.7570    5.1437    4.2116 H   0  0  0  0  0
   13.5415    4.8476    5.4352 H   0  0  0  0  0
   13.0756    2.5742    4.3749 H   0  0  0  0  0
   14.2311    2.9714    3.1073 H   0  0  0  0  0
   11.5465    4.4003    3.6992 H   0  0  0  0  0
   13.3831    4.2770    1.2403 H   0  0  0  0  0
   10.4839    5.2729    1.6535 H   0  0  0  0  0
   11.2479    4.8427    0.1333 H   0  0  0  0  0
   11.7775    7.3537    1.8528 H   0  0  0  0  0
   12.4870    6.6269   -1.0459 H   0  0  0  0  0
   12.5109    9.2859    0.5430 H   0  0  0  0  0
   12.4110    9.1084   -1.2003 H   0  0  0  0  0
   14.8711    8.5471    0.5905 H   0  0  0  0  0
   14.5426    9.0943   -2.4141 H   0  0  0  0  0
   16.9931    9.0961   -0.5292 H   0  0  0  0  0
   16.8724    9.8502   -2.1087 H   0  0  0  0  0
   17.0595    6.8270   -1.4937 H   0  0  0  0  0
   17.6100    8.4775   -4.0258 H   0  0  0  0  0
   18.3248    5.5998   -3.1588 H   0  0  0  0  0
   19.0531    6.5213   -4.4679 H   0  0  0  0  0
   16.8950    6.4165   -5.7512 H   0  0  0  0  0
   16.1440    5.5355   -4.4201 H   0  0  0  0  0
   17.8586    3.7030   -4.6973 H   0  0  0  0  0
   18.5414    4.5727   -6.0681 H   0  0  0  0  0
   16.3112    4.4370   -7.2505 H   0  0  0  0  0
   15.6388    3.5690   -5.8849 H   0  0  0  0  0
   16.3751    1.2256   -5.3582 H   0  0  0  0  0
   18.3918   -0.9096   -8.4693 H   0  0  0  0  0
   18.7402    1.2168   -9.7245 H   0  0  0  0  0
   17.9047    3.3493   -8.7953 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  5  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 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 21  2  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 24 66  1  0  0  0
 25 26  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 69  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 30 31  2  0  0  0
 30 71  1  0  0  0
 31 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL462593

>  <PubChem CID>
44563693

>  <Formula>
C28H40FNO2

>  <Molecular Weight>
441.631000

>  <IUPAC Name>
(5Z,8Z,11Z,14Z)-19-(3-fluorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]nonadeca-5,8,11,14-tetraenamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CO)NC(=O)CCCC=CCC=CCC=CCC=CCCCCC1=CC(=CC=C1)F

>  <Isomeric SMILES>
C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC1=CC(=CC=C1)F

>  <InChI Std. ID>
InChI=1S/C28H40FNO2/c1-25(24-31)30-28(32)22-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-26-20-18-21-27(29)23-26/h2,4-5,7-8,10-11,13,18,20-21,23,25,31H,3,6,9,12,14-17,19,22,24H2,1H3,(H,30,32)/b4-2-,7-5-,10-8-,13-11-/t25-/m1/s1

>  <InChI Key>
BPFKKKXJXMTOMR-OGKKXEKVSA-N

