14135316
  -OEChem-04292400372D

 48 47  0     0  0  0  0  0  0999 V2000
    2.5369   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14135316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
427

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADETBgAQCAALAAgCIACFSEACAAAAgAAAICIAIAEgKAAAAAQAEAAAAlgCYgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methyl-propyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>E</I>)-<I>N</I>-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_NAME>
(2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,8E,10E,12E)-N-(2-methyl-2-oxidanyl-propyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methyl-propyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+

> <PUBCHEM_IUPAC_INCHIKEY>
CRPPMKFSMRODIQ-FMBIJHKPSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
289.204179104

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
289.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC=CCCC=CC=CC(=O)NCC(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.204179104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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

$$$$
