6321351
  -OEChem-04262415272D

 65 64  0     1  0  0  0  0  0999 V2000
   11.1972   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 63  1  0  0  0  0
  2 12  2  0  0  0  0
 10  3  1  1  0  0  0
  3 12  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 16  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  2  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  2  0  0  0  0
 22 59  1  0  0  0  0
 23 26  2  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6321351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCEBIAgQAEQAAAlgCYAAMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z,8Z,11Z,14Z)-N-[(1R)-2-hydroxy-1-methyl-ethyl]icosa-5,8,11,14-tetraenamide

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]eicosa-5,8,11,14-tetraenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-<I>N</I>-[(2<I>R</I>)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenamide

> <PUBCHEM_IUPAC_NAME>
(5Z,8Z,11Z,14Z)-N-[(2R)-1-hydroxypropan-2-yl]icosa-5,8,11,14-tetraenamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z,8Z,11Z,14Z)-N-[(2R)-1-oxidanylpropan-2-yl]icosa-5,8,11,14-tetraenamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z,8Z,11Z,14Z)-N-[(1R)-2-hydroxy-1-methyl-ethyl]eicosa-5,8,11,14-tetraenamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SQKRUBZPTNJQEM-FQPARAGTSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
361.298079487

> <PUBCHEM_MOLECULAR_FORMULA>
C23H39NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
361.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.298079487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  3  5

$$$$