
 FENRETINIDE

 62 63  0  0  0  0  0  0  0  0999 V2000
   -1.0315    0.5567   -1.2965 C   0  0  0  0  0
    0.4487    0.2496   -1.3003 C   0  0  0  0  0
    1.4212    1.0410   -0.7802 C   0  0  0  0  0
    2.9121    0.6259   -0.7755 C   0  0  0  0  0
    3.1747   -0.5462   -1.7585 C   0  0  0  0  0
    2.1318   -1.6433   -1.6371 C   0  0  0  0  0
    0.7470   -1.0908   -1.9415 C   0  0  0  0  0
    3.3248    0.1936    0.6507 C   0  0  0  0  0
    3.8430    1.7781   -1.2174 C   0  0  0  0  0
    1.1269    2.3221   -0.1405 C   0  0  0  0  0
    0.5407    3.3701   -0.7448 C   0  0  0  0  0
    0.2346    4.6138   -0.0534 C   0  0  0  0  0
    1.1554    5.4749    0.4232 C   0  0  0  0  0
    2.5864    5.3644    0.2431 C   0  0  0  0  0
    3.4766    6.0849    0.9428 C   0  0  0  0  0
    4.9197    5.9708    0.7891 C   0  0  0  0  0
    5.7730    5.9179    1.8305 C   0  0  0  0  0
    5.3831    5.9431    3.2711 C   0  0  0  0  0
    4.5185    6.7019    3.6839 O   0  0  0  0  0
    6.1385    5.0502    4.0061 N   0  0  0  0  0
    6.0542    4.7986    5.3920 C   0  0  0  0  0
    5.1261    5.4048    6.2413 C   0  0  0  0  0
    5.1127    5.1034    7.6071 C   0  0  0  0  0
    6.0284    4.1985    8.1262 C   0  0  0  0  0
    6.9571    3.5799    7.2989 C   0  0  0  0  0
    6.9653    3.8791    5.9325 C   0  0  0  0  0
    5.9833    3.9425    9.4637 O   0  0  0  0  0
    5.4479    5.9268   -0.6238 C   0  0  0  0  0
   -1.2383    4.8711    0.1210 C   0  0  0  0  0
   -1.3956    0.6495   -2.3252 H   0  0  0  0  0
   -1.3012    1.4695   -0.7628 H   0  0  0  0  0
   -1.5807   -0.2571   -0.8100 H   0  0  0  0  0
    3.1727   -0.1753   -2.7930 H   0  0  0  0  0
    4.1713   -0.9731   -1.5882 H   0  0  0  0  0
    2.1490   -2.0786   -0.6312 H   0  0  0  0  0
    2.3627   -2.4585   -2.3324 H   0  0  0  0  0
    0.0089   -1.8349   -1.6181 H   0  0  0  0  0
    0.6312   -0.9811   -3.0276 H   0  0  0  0  0
    2.6601   -0.5788    1.0521 H   0  0  0  0  0
    3.3047    1.0361    1.3514 H   0  0  0  0  0
    4.3457   -0.2056    0.6617 H   0  0  0  0  0
    3.5130    2.2183   -2.1655 H   0  0  0  0  0
    4.8710    1.4225   -1.3563 H   0  0  0  0  0
    3.8866    2.5746   -0.4686 H   0  0  0  0  0
    1.4411    2.4135    0.8981 H   0  0  0  0  0
    0.2088    3.2989   -1.7779 H   0  0  0  0  0
    0.8168    6.3507    0.9758 H   0  0  0  0  0
    2.9292    4.6451   -0.4923 H   0  0  0  0  0
    3.1220    6.7702    1.7117 H   0  0  0  0  0
    6.8395    5.8314    1.6512 H   0  0  0  0  0
    6.8206    4.5010    3.5016 H   0  0  0  0  0
    4.3916    6.1145    5.8741 H   0  0  0  0  0
    4.3860    5.5791    8.2598 H   0  0  0  0  0
    7.6772    2.8701    7.6929 H   0  0  0  0  0
    7.6996    3.3875    5.2998 H   0  0  0  0  0
    6.6857    3.3099    9.6847 H   0  0  0  0  0
    5.1017    6.7989   -1.1897 H   0  0  0  0  0
    5.1229    5.0198   -1.1433 H   0  0  0  0  0
    6.5433    5.9384   -0.6518 H   0  0  0  0  0
   -1.7394    4.9173   -0.8521 H   0  0  0  0  0
   -1.4330    5.8184    0.6357 H   0  0  0  0  0
   -1.7013    4.0736    0.7128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 29  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 28  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 26  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 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
FENRETINIDE

>  <PubChem CID>
5288209

>  <Formula>
C26H33NO2

>  <Molecular Weight>
391.555000

>  <IUPAC Name>
(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

>  <XlogP>
7.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C

>  <Isomeric SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C

>  <InChI Std. ID>
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+

>  <InChI Key>
AKJHMTWEGVYYSE-FXILSDISSA-N

