23724728
  -OEChem-05052419322D

 68 67  0     1  0  0  0  0  0999 V2000
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.9292    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4432    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 20  1  0  0  0  0
  2 55  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  5 68  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 48  1  0  0  0  0
  7 22  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  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
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724728

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCCALAAgCIACHSGAAAAAAgAAAICIGIAAgCFBIAgSAEUAAElgCYEAOcn4CAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxo-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2-[[(9Z,12Z,15Z)-17-hydroxy-1-oxooctadeca-9,12,15-trienyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2-[[(9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-5-oxidanylidene-2-[[(9Z,12Z,15Z)-17-oxidanyloctadeca-9,12,15-trienoyl]amino]pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-keto-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H38N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,13,15,19-20,26H,4-6,8,10-12,14,16-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-,15-13-

> <PUBCHEM_IUPAC_INCHIKEY>
YDUZXFXPORORCL-XAFOFORCSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
422.27807232

> <PUBCHEM_MOLECULAR_FORMULA>
C23H38N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
422.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=CCC=CCC=CCCCCCCCC(=O)NC(CCC(=O)N)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(CCC(=O)N)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.27807232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
15  17  3
28  5  3

$$$$