23434927
  -OEChem-05062417352D

 65 66  0     0  0  0  0  0  0999 V2000
    8.1962    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -6.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -6.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -7.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -7.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -6.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -4.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -4.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -4.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -5.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -4.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7331    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    3.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2382    4.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 65  1  0  0  0  0
  2 25  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  3 58  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
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 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 53  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
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 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 26 30  2  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23434927

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQCAAADgyBmAAyxoLAAgCIAiVSUACCAAAhIgAIiAAGbMgIJiLCkZOEcAhk1BHI2QewwNAPAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E)-N-(4-hydroxy-2-methyl-phenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E)-N-(4-hydroxy-2-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-<I>N</I>-(4-hydroxy-2-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E)-N-(4-hydroxy-2-methylphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E)-3,7-dimethyl-N-(2-methyl-4-oxidanyl-phenyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E)-N-(4-hydroxy-2-methyl-phenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35NO2/c1-19(12-14-24-21(3)11-8-16-27(24,5)6)9-7-10-20(2)17-26(30)28-25-15-13-23(29)18-22(25)4/h7,9-10,12-15,17-18,29H,8,11,16H2,1-6H3,(H,28,30)/b10-7+,14-12+,19-9+,20-17+

> <PUBCHEM_IUPAC_INCHIKEY>
NYUMMAPITWZFOC-MNPWCPBLSA-N

> <PUBCHEM_XLOGP3>
7.6

> <PUBCHEM_EXACT_MASS>
405.266779359

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=C(C=C(C=C2)O)C)/C)/C

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.266779359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  26  8
22  27  8
26  30  8
27  29  8
29  30  8

$$$$