5283389
  -OEChem-05302104262D

 61 60  0     0  0  0  0  0  0999 V2000
    7.7331   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8100    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
    6.8671    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
    6.0010   -2.3100    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
    5.1350   -1.8100    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
    6.0010    2.6900    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
    5.1350    2.1900    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
    3.4030   -1.8100    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
    3.4030    1.1900    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    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
    9.4651   -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
    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
    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
    9.0666    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
    5.6025   -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
    7.4040    2.5000    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
   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
    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
    6.0010    3.3100    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
    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
    2.8660   -2.1200    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
    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
    8.5991   -1.1900    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
    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
    9.0666   -2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -2.7849    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
  1 17  2  0  0  0  0
  2 26  1  0  0  0  0
  2 61  1  0  0  0  0
  3 26  2  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 37  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
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  2  0  0  0  0
 15 46  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  2  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQCCALAAgCIACHSGAAAAAAgAAAICIGIAAgCABIAgSAEAAAAlgCYAAMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(5Z,8Z,11Z,14Z)-1-oxoeicosa-5,8,11,14-tetraenyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-

> <PUBCHEM_IUPAC_INCHIKEY>
YLEARPUNMCCKMP-DOFZRALJSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
361.26169398

> <PUBCHEM_MOLECULAR_FORMULA>
C22H35NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.26169398

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

$$$$
