
 CHEMBL137923

 41 40  0  0  0  0  0  0  0  0999 V2000
    9.5334   -1.7549    3.6321 C   0  0  0  0  0
    8.6134   -0.5617    3.4307 C   0  0  0  0  0
    8.4758   -0.1984    1.9518 C   0  0  0  0  0
    7.5742    1.0221    1.7674 C   0  0  0  0  0
    7.3809    1.3668    0.2935 C   0  0  0  0  0
    6.5411    2.6230    0.1677 C   0  0  0  0  0
    5.3120    2.5731    0.2353 O   0  0  0  0  0
    7.1815    3.9640    0.0615 C   0  0  0  0  0
    8.4379    4.1935   -0.3434 C   0  0  0  0  0
    9.0091    5.5231   -0.4033 C   0  0  0  0  0
   10.2400    5.7575   -0.8796 C   0  0  0  0  0
   10.8022    7.0633   -0.9003 C   0  0  0  0  0
   11.3218    8.1443   -0.9139 C   0  0  0  0  0
   12.0275    9.5052   -0.9237 C   0  0  0  0  0
   12.6039   10.5566   -0.9257 C   0  0  0  0  0
   13.3270   11.8360   -0.9260 C   0  0  0  0  0
   12.8981   12.7099    0.2478 C   0  0  0  0  0
   13.6357   14.0412    0.2477 C   0  0  0  0  0
   13.2279   14.8207    1.3636 O   0  0  0  0  0
    9.6064   -2.0009    4.6962 H   0  0  0  0  0
   10.5413   -1.5391    3.2638 H   0  0  0  0  0
    9.1551   -2.6363    3.1047 H   0  0  0  0  0
    9.0083    0.2944    3.9903 H   0  0  0  0  0
    7.6269   -0.7944    3.8486 H   0  0  0  0  0
    8.0622   -1.0514    1.4005 H   0  0  0  0  0
    9.4663    0.0109    1.5297 H   0  0  0  0  0
    8.0070    1.8804    2.2964 H   0  0  0  0  0
    6.5962    0.8333    2.2279 H   0  0  0  0  0
    6.8532    0.5584   -0.2269 H   0  0  0  0  0
    8.3412    1.4727   -0.2156 H   0  0  0  0  0
    6.5174    4.7798    0.3346 H   0  0  0  0  0
    9.0869    3.3805   -0.6545 H   0  0  0  0  0
    8.4068    6.3506   -0.0306 H   0  0  0  0  0
   10.8577    4.9502   -1.2621 H   0  0  0  0  0
   13.1397   12.3612   -1.8698 H   0  0  0  0  0
   14.4053   11.6457   -0.8731 H   0  0  0  0  0
   13.0796   12.1929    1.1992 H   0  0  0  0  0
   11.8158   12.8913    0.2156 H   0  0  0  0  0
   13.4328   14.6101   -0.6654 H   0  0  0  0  0
   14.7168   13.8877    0.3226 H   0  0  0  0  0
   12.2695   14.9686    1.2878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  3  0  0  0
 13 14  1  0  0  0
 14 15  3  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137923

>  <PubChem CID>
10729932

>  <Formula>
C17H22O2

>  <Molecular Weight>
258.361000

>  <IUPAC Name>
(7E,9E)-17-hydroxyheptadeca-7,9-dien-11,13-diyn-6-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCC(=O)C=CC=CC#CC#CCCCO

>  <Isomeric SMILES>
CCCCCC(=O)/C=C/C=C/C#CC#CCCCO

>  <InChI Std. ID>
InChI=1S/C17H22O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,18H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+

>  <InChI Key>
CNWDQIWOBGMLNM-KDFHGORWSA-N

